KEGG   COMPOUND: C00695
Entry
C00695                      Compound                               

Name
Cholic acid;
Cholate;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Remark
Same as: D10699
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
1.1.1.159       1.1.1.176       2.8.3.25        3.1.2.27        
3.5.1.24        6.2.1.7
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C00695  Cholic acid
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C00695  3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A05 BILE AND LIVER THERAPY
   A05A BILE THERAPY
    A05AA Bile acid and derivatives
     A05AA03 Cholic acid
      D10699  Cholic acid (USAN) <US>
USP drug classification [BR:br08302]
 Genetic, Enzyme, or Protein Disorder: Replacement, Modifiers, Treatment
  Cholic Acid
   D10699  Cholic acid (USAN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Cholic acid
    C00695  Cholic acid
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Liver X receptor like receptor
    NR1H4 (FXR)
     D10699  Cholic acid (USAN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10699
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10699
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10699
Other DBs
CAS: 81-25-4
PubChem: 3963
ChEBI: 16359
ChEMBL: CHEMBL205596
LIPIDMAPS: LMST04010001
LipidBank: BBA0084
PDB-CCD: CHD[PDBj]
3DMET: B01314
NIKKAJI: J8.604E
LinkDB
KCF data

ATOM        29
            1   C1y C    25.7619  -22.4683
            2   C1y C    26.9363  -21.7947
            3   C1y C    24.5932  -21.7888
            4   C1y C    25.7446  -23.8270
            5   C1z C    26.9537  -20.4647
            6   C1x C    29.2452  -21.7535
            7   C1z C    23.4070  -22.4510
            8   C1x C    24.5403  -20.4359
            9   C1x C    24.5757  -24.5007
            10  O1a O    26.9192  -24.6731
            11  C1y C    28.1167  -19.8141
            12  C1y C    25.7791  -19.7451
            13  C1a C    26.9006  -19.1174
            14  C1x C    29.2566  -20.4936
            15  C1y C    23.4013  -23.7925
            16  C1x C    22.2497  -21.7773
            17  C1a C    23.4301  -21.0923
            18  C1c C    28.1340  -17.8434
            19  O1a O    25.7848  -18.3947
            20  C1x C    22.2267  -24.4718
            21  C1x C    21.0637  -22.4396
            22  C1b C    29.3084  -17.1812
            23  C1a C    26.9006  -16.9461
            24  C1y C    21.0464  -23.8099
            25  C1b C    30.4715  -17.8722
            26  O1a O    20.1249  -24.6731
            27  C6a C    31.6519  -17.2158
            28  O6a O    32.8092  -17.9066
            29  O6a O    31.6637  -16.0008
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1

» Japanese version

KEGG   COMPOUND: C05122
Entry
C05122                      Compound                               

Name
Taurocholate;
Taurocholic acid;
Cholyltaurine
Formula
C26H45NO7S
Exact mass
515.2917
Mol weight
515.703
Structure
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map00430  Taurine and hypotaurine metabolism
map01100  Metabolic pathways
map04976  Bile secretion
map04979  Cholesterol metabolism
Module
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
2.3.1.65        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C05122  Taurocholate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05122  Taurocholic acid
  ST05 Steroid conjugates
   ST0504 Taurine conjugates
    C05122  Taurocholate
Other DBs
CAS: 81-24-3
PubChem: 7544
ChEBI: 28865
ChEMBL: CHEMBL2220197 CHEMBL224867
LIPIDMAPS: LMST05040001
PDB-CCD: TCH[PDBj]
3DMET: B04981
NIKKAJI: J8.603G
LinkDB
KCF data

ATOM        35
            1   C1y C    14.9886  -18.2170
            2   C1y C    16.0967  -17.5276
            3   C1y C    13.7484  -17.5398
            4   C1y C    14.9257  -19.5710
            5   C1z C    16.1028  -16.1674
            6   C1x C    18.4512  -17.5404
            7   C1z C    12.5834  -18.2229
            8   C1x C    13.8049  -16.1857
            9   C1x C    13.7545  -20.2357
            10  O1a O    16.0784  -20.2357
            11  C1y C    17.2800  -15.4904
            12  C1y C    14.9135  -15.4963
            13  C1a C    16.1286  -14.7519
            14  C1x C    18.4512  -16.1796
            15  C1y C    12.5834  -19.5648
            16  C1x C    11.4183  -17.5580
            17  C1a C    12.5773  -16.8993
            18  C1c C    17.2863  -13.6137
            19  O1a O    14.7932  -14.2052
            20  C1x C    11.4183  -20.2419
            21  C1x C    10.2716  -18.2229
            22  C1b C    18.4329  -12.9487
            23  C1a C    16.0709  -12.6685
            24  C1y C    10.2716  -19.5648
            25  C1b C    19.5796  -13.6197
            26  O1a O     9.1189  -20.2236
            27  C5a C    20.7324  -12.9610
            28  N1b N    21.8791  -13.6258
            29  O5a O    20.7391  -11.6312
            30  C1b C    23.0651  -12.9500
            31  C1b C    24.2626  -13.6413
            32  S4a S    25.6626  -13.6413
            33  O1d O    25.6626  -15.0413
            34  O1d O    25.6626  -12.2413
            35  O1d O    27.0626  -13.6413
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 2
            37   32  34 2
            38   32  35 1

» Japanese version

KEGG   COMPOUND: C01921
Entry
C01921                      Compound                               

Name
Glycocholate;
Glycocholic acid;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
Formula
C26H43NO6
Exact mass
465.309
Mol weight
465.6227
Structure
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
map04979  Cholesterol metabolism
Module
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
2.3.1.65        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C01921  Glycocholate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C01921  3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
  ST05 Steroid conjugates
   ST0503 Glycine conjugates
    C01921  Glycocholate
Other DBs
CAS: 475-31-0
PubChem: 5027
ChEBI: 17687 29746
ChEMBL: CHEMBL411070
LIPIDMAPS: LMST05030001
KNApSAcK: C00030410
PDB-CCD: GCH[PDBj]
3DMET: B04823
NIKKAJI: J12.411G
LinkDB
KCF data

ATOM        33
            1   C1y C    24.4292  -21.9965
            2   C1y C    25.5474  -21.3240
            3   C1y C    23.2730  -21.3366
            4   C1y C    24.4292  -23.3097
            5   C1z C    25.5412  -20.0233
            6   C1x C    27.8850  -21.3366
            7   C1z C    22.1481  -21.9965
            8   C1x C    23.2604  -20.0359
            9   C1x C    23.2855  -23.9758
            10  O1a O    25.6103  -23.9883
            11  C1y C    26.6849  -19.3509
            12  C1y C    24.4102  -19.3635
            13  C1a C    25.4911  -18.6699
            14  C1x C    27.8285  -20.0046
            15  C1y C    22.1544  -23.3223
            16  C1x C    20.9982  -21.3554
            17  C1a C    22.1292  -20.3312
            18  C1c C    26.6785  -17.5611
            19  O1a O    24.3676  -18.2389
            20  C1x C    21.0108  -23.9883
            21  C1x C    19.8609  -22.0152
            22  C1b C    27.8600  -16.8699
            23  C1a C    25.4910  -16.6067
            24  C1y C    19.8671  -23.3349
            25  O1a O    18.6858  -24.0197
            26  C1b C    29.0724  -17.5700
            27  C5a C    30.2849  -16.8700
            28  N1b N    31.4973  -17.5700
            29  O5a O    30.2849  -15.4702
            30  C1b C    32.7124  -16.8700
            31  C6a C    33.9249  -17.5700
            32  O6a O    35.1560  -16.8590
            33  O6a O    33.9250  -18.9698
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   24  25 1 #Down
            25    8  12 1
            26    9  15 1
            27   11  14 1
            28   21  24 1
            29   22  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2

» Japanese version

KEGG   DRUG: Aminohippurate sodium
Entry
D01421                      Drug                                   

Name
Aminohippurate sodium (USP);
Sodium p-aminophippurate (JAN);
p-Aminohippurate sodium;
Paraaminohippurate (TN)
Formula
C9H9N2O3. Na
Exact mass
216.0511
Mol weight
216.1691
Structure
Simcomp
Class
Transporter substrate
 DG02859  SLC22A6 (OAT1) substrate
Remark
Therapeutic category: 7225
ATC code: V04CH30
Chemical structure group: DG01170
Product (DG01170): D01421<JP>
Efficacy
Diagnostic aid (renal function determination)
Metabolism
Transporter: SLC22A6 [HSA:9356]
Interaction
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V04 DIAGNOSTIC AGENTS
   V04C OTHER DIAGNOSTIC AGENTS
    V04CH Tests for renal function
     V04CH30 Aminohippuric acid
      D01421  Aminohippurate sodium (USP) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 7  Agents not mainly for therapeutic purpose
  72  Intracorporeal diagnostic agents
   722  Various function testing reagents
    7225  Diagnostic reagents for renal function
     D01421  Aminohippurate sodium (USP); Sodium p-aminophippurate (JAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D01421
Other DBs
CAS: 94-16-6
PubChem: 7848484
ChEBI: 31204
ChEMBL: CHEMBL1200365
DrugBank: DB00345
LigandBox: D01421
NIKKAJI: J4.696E
LinkDB
KCF data

ATOM        15
            1   N1b N    26.1819  -17.3188
            2   C1b C    27.3847  -18.0080
            3   C6a C    28.5876  -17.3117
            4   O6a O    28.5806  -15.9189
            5   O6a O    29.7904  -18.0151 #-
            6   C5a C    24.8314  -18.0151
            7   C8x C    21.2228  -17.3188
            8   C8y C    21.2228  -15.9260
            9   C8x C    22.4318  -15.2296
            10  C8x C    23.6339  -15.9260
            11  C8y C    23.6339  -17.3188
            12  C8x C    22.4318  -18.0151
            13  O5a O    24.8244  -19.4080
            14  N1a N    20.0130  -15.2296
            15  Z   Na   31.7800  -17.9200 #+
BOND        14
            1     3   5 1
            2     2   3 1
            3     1   2 1
            4     7   8 2
            5     8   9 1
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12   7 1
            10   11   6 1
            11    1   6 1
            12    6  13 2
            13    3   4 2
            14    8  14 1

» Japanese version   » Back

KEGG   COMPOUND: C01405
Entry
C01405                      Compound                               

Name
Aspirin;
Acetylsalicylic acid;
2-Acetoxybenzenecarboxylic acid;
Acetylsalicylate
Formula
C9H8O4
Exact mass
180.0423
Mol weight
180.1574
Structure
Remark
Same as: D00109
Reaction
Pathway
map04976  Bile secretion
Enzyme
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A01 STOMATOLOGICAL PREPARATIONS
   A01A STOMATOLOGICAL PREPARATIONS
    A01AD Other agents for local oral treatment
     A01AD05 Acetylsalicylic acid
      D00109  Aspirin (JP17/USP) <JP>
 B BLOOD AND BLOOD FORMING ORGANS
  B01 ANTITHROMBOTIC AGENTS
   B01A ANTITHROMBOTIC AGENTS
    B01AC Platelet aggregation inhibitors excl. heparin
     B01AC06 Acetylsalicylic acid
      D00109  Aspirin (JP17/USP) <JP>
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02B OTHER ANALGESICS AND ANTIPYRETICS
    N02BA Salicylic acid and derivatives
     N02BA01 Acetylsalicylic acid
      D00109  Aspirin (JP17/USP) <JP>
USP drug classification [BR:br08302]
 Blood Products and Modifiers
  Platelet Modifying Agents
   Platelet Modifying Agents, Other
    Aspirin
     D00109  Aspirin (JP17/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   114  Antipyretics and analgesics, anti-inflammatory agents
    1143  Salicylates
     D00109  Aspirin (JP17/USP); Aspalon (JAN)
 3  Agents affecting metabolism
  33  Blood and body fluid agents
   339  Miscellaneous
    3399  Others
     D00109  Aspirin (JP17/USP); Aspalon (JAN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for nervous and sensory systems
  01 Cold remedy (oral use)
   D00109  Aspirin (JP17/USP)
  03 Antipyretic analgesic agents
   D00109  Aspirin (JP17/USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Aspirin
    D00109  Aspirin (JP17/USP)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Aspirin
    D00109  Aspirin (JP17/USP)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS1 (COX1)
     D00109  Aspirin (JP17/USP) <JP>
    PTGS2 (COX2)
     D00109  Aspirin (JP17/USP) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00109  Aspirin
  D00109  Aspirin tablets
Rx-to-OTC switch list in the USA [br08315.html]
 D00109
Other DBs
CAS: 50-78-2
PubChem: 4594
ChEBI: 15365
ChEMBL: CHEMBL25
PDB-CCD: AIN[PDBj]
3DMET: B00284
NIKKAJI: J2.300K
LinkDB
KCF data

ATOM        13
            1   C8y C    20.2981  -15.8105
            2   C8y C    21.5226  -16.5029
            3   C8x C    19.0928  -16.5029
            4   C6a C    20.2981  -14.6927
            5   C8x C    21.5226  -17.9133
            6   O7a O    22.7278  -15.8040
            7   C8x C    19.0928  -17.9133
            8   O6a O    21.5033  -13.9940
            9   O6a O    19.0863  -14.0004
            10  C8x C    20.2981  -18.6250
            11  C7a C    23.9396  -16.4964
            12  C1a C    25.1450  -15.7977
            13  O6a O    23.9396  -17.9642
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2

» Japanese version

KEGG   DRUG: Allopurinol
Entry
D00224                      Drug                                   

Name
Allopurinol (JP17/USP/INN);
Zyloprim (TN)
Product
  Generic
ALLOPURINOL (A-S Medication Solutions), ALLOPURINOL (A-S Medication Solutions), ALLOPURINOL (A-S Medication Solutions), ALLOPURINOL (A-S Medication Solutions), ALLOPURINOL (A-S Medication Solutions), ALLOPURINOL (Accord Healthcare), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Arise Pharamaceuticals LLC), ALLOPURINOL (AvPAK), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Cadila Healthcare Limited), ALLOPURINOL (Cardinal Health), ALLOPURINOL (Cardinal Health), ALLOPURINOL (Clinical Solutions Wholesale), ALLOPURINOL (Contract Pharmacy Services-PA), ALLOPURINOL (Contract Pharmacy Services-PA), ZYLOPRIM (Contract Pharmacy Services-PA), ALLOPURINOL (DIRECT RX), ALLOPURINOL (Denton Pharma), ALLOPURINOL (Denton Pharma), ALLOPURINOL (Denton Pharma), ALLOPURINOL (Denton Pharma), ALLOPURINOL (Denton Pharma), ALLOPURINOL (Denton Pharma), ALLOPURINOL (Direct_Rx), ALLOPURINOL (Dr. Reddy's Laboratories Limited), ALLOPURINOL (Golden State Medical Supply), ALLOPURINOL (Heritage Pharmaceuticals Inc. d/b/a Avet Pharmaceuticals), ALLOPURINOL (Major Pharmaceuticals), ALLOPURINOL (Major Pharmaceuticals), ALLOPURINOL (McKesson Corporation dba SKY Packaging), ALLOPURINOL (Mylan Institutional), ALLOPURINOL (Mylan Pharmaceuticals), ALLOPURINOL (NCS HealthCare of KY), ALLOPURINOL (Northstar RxLLC), ALLOPURINOL (NuCare Pharmaceuticals), ALLOPURINOL (NuCare Pharmaceuticals), ALLOPURINOL (PD-Rx Pharmaceuticals), ALLOPURINOL (PD-Rx Pharmaceuticals), ALLOPURINOL (PD-Rx Pharmaceuticals), ALLOPURINOL (PD-Rx Pharmaceuticals), ALLOPURINOL (PD-Rx Pharmaceuticals), ALLOPURINOL (PD-Rx Pharmaceuticals), ALLOPURINOL (Par Pharmaceutical), ALLOPURINOL (Preferred Pharmaceuticals), ALLOPURINOL (Preferred Pharmaceuticals), ALLOPURINOL (Preferred Pharmaceuticals), ALLOPURINOL (Proficient Rx LP), ALLOPURINOL (Proficient Rx LP), ALLOPURINOL (Proficient Rx LP), ALLOPURINOL (Quality Care Products), ALLOPURINOL (REMEDYREPACK), ALLOPURINOL (REMEDYREPACK), ALLOPURINOL (RedPharm Drug), ALLOPURINOL (St. Mary's Medical Park Pharmacy), ALLOPURINOL (St. Mary's Medical Park Pharmacy), ALLOPURINOL (Sun Pharmaceutical Industries), ALLOPURINOL (Unichem Pharmaceuticals (USA)), ALLOPURINOL (Zydus Pharmaceuticals (USA))
Formula
C5H4N4O
Exact mass
136.0385
Mol weight
136.1115
Structure
Simcomp
Class
Cardiovascular agent
 DG01503  Xanthine dehydrogenase inhibitor
Metabolizing enzyme inhibitor
 DG01634  CYP1A2 inhibitor
Remark
Therapeutic category: 3943
ATC code: M04AA01
Chemical structure group: DG00779
Product (DG00779): D00224<JP/US> D07564<US>
Efficacy
Gout suppressant, Uric acid biosynthesis inhibitor, Xanthine oxidase inhibitor
  Disease
Primary or secondary gout [DS:H01532]
Target
XDH [HSA:7498] [KO:K00106]
  Pathway
hsa00230  Purine metabolism
hsa04146  Peroxisome
Interaction
CYP inhibition: CYP1A2 [HSA:1544]
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M04 ANTIGOUT PREPARATIONS
   M04A ANTIGOUT PREPARATIONS
    M04AA Preparations inhibiting uric acid production
     M04AA01 Allopurinol
      D00224  Allopurinol (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antigout Agents
  Allopurinol
   D00224  Allopurinol (JP17/USP/INN)
 Antineoplastics
  Treatment Adjuncts
   Allopurinol
    D00224  Allopurinol (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   394  Gout preparations
    3943  Allopurinols
     D00224  Allopurinol (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Xanthine dehydrogenase/oxidase
    XDH
     D00224  Allopurinol (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00224  Allopurinol
  D00224  Allopurinol tablets
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00224
Other DBs
CAS: 315-30-0
PubChem: 7847291
ChEBI: 40279
ChEMBL: CHEMBL1467
DrugBank: DB00437
LigandBox: D00224
NIKKAJI: J2.034F
LinkDB
KCF data

ATOM        10
            1   C8y C    18.5315  -16.1687
            2   C8y C    18.5315  -17.5678
            3   C8y C    19.7490  -15.4662
            4   C8x C    17.1967  -15.7414
            5   N5x N    19.7490  -18.2703
            6   N4x N    17.2026  -18.0068
            7   N5x N    20.9548  -16.1687
            8   O1a O    19.7490  -14.0673
            9   N5x N    16.3773  -16.8711
            10  C8x C    20.9548  -17.5678
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6   9 1
            11    7  10 1

» Japanese version   » Back

KEGG   DRUG: Bumetanide
Entry
D00247                      Drug                                   

Name
Bumetanide (JP17/USP/INN);
Bumex (TN)
Product
  Generic
BUMETANIDE (A-S Medication Solutions), BUMETANIDE (A-S Medication Solutions), BUMETANIDE (A-S Medication Solutions), BUMETANIDE (American Health Packaging), BUMETANIDE (Amneal Pharmaceuticals NY LLC), BUMETANIDE (Aphena Pharma Solutions - Tennessee), BUMETANIDE (Aphena Pharma Solutions - Tennessee), BUMETANIDE (AvPAK), BUMETANIDE (Bryant Ranch Prepack), BUMETANIDE (Bryant Ranch Prepack), BUMETANIDE (Bryant Ranch Prepack), BUMETANIDE (Bryant Ranch Prepack), BUMETANIDE (Bryant Ranch Prepack), BUMETANIDE (Cadila Healthcare Limited), BUMETANIDE (Cardinal Health), BUMETANIDE (Edenbridge Pharmaceuticals LLC.), BUMETANIDE (Eon Labs), BUMETANIDE (HF Acquisition Co LLC), BUMETANIDE (Heritage Pharmaceuticals Inc. d/b/a Avet Pharmaceuticals), BUMETANIDE (Hospira), BUMETANIDE (Major Pharmaceuticals), BUMETANIDE (Northstar Rx LLC), BUMETANIDE (NuCare Pharmaceuticals), BUMETANIDE (NuCare Pharmaceuticals), BUMETANIDE (NuCare Pharmaceuticals), BUMETANIDE (NuCare Pharmaceuticals), BUMETANIDE (REMEDYREPACK), BUMETANIDE (Unit Dose Services), BUMETANIDE (Upsher-Smith Laboratories), BUMETANIDE (West-Ward Pharmaceuticals Corp.), BUMETANIDE (West-Ward Pharmaceuticals Corp.), BUMETANIDE (Zydus Pharmaceuticals (USA))
Formula
C17H20N2O5S
Exact mass
364.1093
Mol weight
364.4161
Structure
Simcomp
Class
Cardiovascular agent
 DG01690  Sulfonamide diuretic
  DG01746  Piretanide type diuretic
 DG01748  Loop diuretic
  DG01746  Piretanide type diuretic
Transporter substrate
 DG02860  SLC22A8 (OAT3) substrate
Remark
Therapeutic category: 2139
ATC code: C03CA02
Product: D00247<JP/US>
Efficacy
Diuretic, Na-K-Cl cotransporter inhibitor
  Disease
Nephrotic syndrome [DS:H01657]
Comment
Loop diuretic
Sulfonamide derivative
Target
SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
SLC12A4 [HSA:6560] [KO:K14427]
Metabolism
Transporter: SLC22A8 [HSA:9376]
Interaction
Structure map
map07017  Sulfonamide derivatives - diuretics
map07233  Ion transporter inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C03 DIURETICS
   C03C HIGH-CEILING DIURETICS
    C03CA Sulfonamides, plain
     C03CA02 Bumetanide
      D00247  Bumetanide (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Diuretics, Loop
   Bumetanide
    D00247  Bumetanide (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   213  Diuretics
    2139  Others
     D00247  Bumetanide (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Transporters
  Solute carrier family
   SLC12
    SLC12A1 (NKCC2)
     D00247  Bumetanide (JP17/USP/INN) <JP/US>
    SLC12A2 (NKCC1)
     D00247  Bumetanide (JP17/USP/INN) <JP/US>
    SLC12A4
     D00247  Bumetanide (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00247  Bumetanide
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D00247
Other DBs
CAS: 28395-03-1
PubChem: 7847313
ChEBI: 3213
ChEMBL: CHEMBL1072
DrugBank: DB00887
LigandBox: D00247
NIKKAJI: J3.168B
LinkDB
KCF data

ATOM        25
            1   C8y C    20.0084  -14.7933
            2   C8y C    18.8179  -15.4820
            3   C8y C    20.0027  -13.4217
            4   O2a O    21.1932  -15.4761
            5   C8x C    17.6215  -14.7933
            6   N1b N    18.8237  -16.8592
            7   C8x C    18.8120  -12.7330
            8   S4a S    21.1932  -12.7330
            9   C8y C    22.6347  -16.1998
            10  C8y C    17.6215  -13.4217
            11  C1b C    17.6272  -17.5479
            12  N1a N    22.5648  -11.8226
            13  O3c O    21.9169  -13.9061
            14  O3c O    20.4812  -11.4083
            15  C8x C    22.6347  -17.5772
            16  C8x C    23.8311  -15.5052
            17  C6a C    16.4367  -12.7273
            18  C1b C    16.4367  -16.8651
            19  C8x C    23.8311  -18.2658
            20  C8x C    25.0159  -16.1998
            21  O6a O    15.2403  -13.4217
            22  O6a O    16.4367  -11.3557
            23  C1b C    15.2460  -17.5479
            24  C8x C    25.0159  -17.5772
            25  C1a C    14.0555  -16.8651
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   19  24 2
            24   23  25 1
            25    7  10 2
            26   20  24 1

» Japanese version   » Back

KEGG   COMPOUND: C00575
Entry
C00575                      Compound                               

Name
3',5'-Cyclic AMP;
Cyclic adenylic acid;
Cyclic AMP;
Adenosine 3',5'-phosphate;
Adenosine 3',5'-cyclic phosphate;
cAMP
Formula
C10H12N5O6P
Exact mass
329.0525
Mol weight
329.2059
Structure
Reaction
Pathway
map00230  Purine metabolism
map01100  Metabolic pathways
map01522  Endocrine resistance
map02025  Biofilm formation - Pseudomonas aeruginosa
map02026  Biofilm formation - Escherichia coli
map04010  MAPK signaling pathway
map04014  Ras signaling pathway
map04015  Rap1 signaling pathway
map04020  Calcium signaling pathway
map04022  cGMP-PKG signaling pathway
map04024  cAMP signaling pathway
map04062  Chemokine signaling pathway
map04072  Phospholipase D signaling pathway
map04111  Cell cycle - yeast
map04113  Meiosis - yeast
map04114  Oocyte meiosis
map04211  Longevity regulating pathway
map04213  Longevity regulating pathway - multiple species
map04261  Adrenergic signaling in cardiomyocytes
map04270  Vascular smooth muscle contraction
map04340  Hedgehog signaling pathway
map04361  Axon regeneration
map04371  Apelin signaling pathway
map04540  Gap junction
map04611  Platelet activation
map04670  Leukocyte transendothelial migration
map04710  Circadian rhythm
map04713  Circadian entrainment
map04714  Thermogenesis
map04720  Long-term potentiation
map04723  Retrograde endocannabinoid signaling
map04724  Glutamatergic synapse
map04725  Cholinergic synapse
map04726  Serotonergic synapse
map04727  GABAergic synapse
map04728  Dopaminergic synapse
map04740  Olfactory transduction
map04742  Taste transduction
map04750  Inflammatory mediator regulation of TRP channels
map04910  Insulin signaling pathway
map04911  Insulin secretion
map04912  GnRH signaling pathway
map04913  Ovarian steroidogenesis
map04914  Progesterone-mediated oocyte maturation
map04915  Estrogen signaling pathway
map04916  Melanogenesis
map04918  Thyroid hormone synthesis
map04919  Thyroid hormone signaling pathway
map04921  Oxytocin signaling pathway
map04922  Glucagon signaling pathway
map04923  Regulation of lipolysis in adipocytes
map04924  Renin secretion
map04925  Aldosterone synthesis and secretion
map04926  Relaxin signaling pathway
map04927  Cortisol synthesis and secretion
map04928  Parathyroid hormone synthesis, secretion and action
map04934  Cushing syndrome
map04935  Growth hormone synthesis, secretion and action
map04960  Aldosterone-regulated sodium reabsorption
map04961  Endocrine and other factor-regulated calcium reabsorption
map04962  Vasopressin-regulated water reabsorption
map04970  Salivary secretion
map04971  Gastric acid secretion
map04972  Pancreatic secretion
map04976  Bile secretion
map05012  Parkinson disease
map05020  Prion disease
map05030  Cocaine addiction
map05031  Amphetamine addiction
map05032  Morphine addiction
map05034  Alcoholism
map05110  Vibrio cholerae infection
map05111  Biofilm formation - Vibrio cholerae
map05133  Pertussis
map05142  Chagas disease
map05146  Amoebiasis
map05165  Human papillomavirus infection
map05166  Human T-cell leukemia virus 1 infection
map05200  Pathways in cancer
map05414  Dilated cardiomyopathy
Enzyme
3.1.4.17        3.1.4.53        3.5.4.46        4.6.1.1
Brite
Compounds with biological roles [BR:br08001]
 Nucleic acids
  Cyclic nucleotides
   3',5'-Cyclic nuclcleotides
    C00575  3',5'-Cyclic AMP
Other DBs
CAS: 60-92-4
PubChem: 3854
ChEBI: 17489
ChEMBL: CHEMBL316966
KNApSAcK: C00001497
PDB-CCD: CMP[PDBj]
3DMET: B01289
NIKKAJI: J4.811I
LinkDB
KCF data

ATOM        22
            1   N4y N    26.7319  -14.6961
            2   C1y C    25.4512  -15.1095
            3   C8y C    27.7973  -15.4296
            4   C8x C    27.2093  -13.3048
            5   C1y C    25.0262  -16.3553
            6   O2x O    24.3160  -14.2595
            7   C8y C    29.0255  -14.5273
            8   N5x N    27.9312  -16.8444
            9   N5x N    28.6531  -13.3107
            10  C1y C    23.6464  -16.3553
            11  O1a O    25.6782  -17.4905
            12  C1y C    23.2215  -15.0513
            13  C8y C    30.2715  -15.0746
            14  C8x C    29.2469  -17.4322
            15  O2x O    22.6627  -17.3333
            16  C1x C    21.8942  -14.6147
            17  N5x N    30.4344  -16.5532
            18  N1a N    31.3717  -14.2538
            19  P1b P    21.1490  -16.9084
            20  O2x O    20.8579  -15.5461
            21  O1c O    21.1373  -18.3056
            22  O1c O    19.9323  -16.2098
BOND        25
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 2
            22    7   9 1
            23   10  12 1
            24   14  17 1
            25   19  20 1

» Japanese version

KEGG   COMPOUND: C04555
Entry
C04555                      Compound                               

Name
Dehydroepiandrosterone sulfate;
3beta-Hydroxyandrost-5-en-17-one 3-sulfate;
DHEA sulfate
Formula
C19H28O5S
Exact mass
368.1657
Mol weight
368.4876
Structure
Reaction
Pathway
map00140  Steroid hormone biosynthesis
map04976  Bile secretion
Enzyme
2.8.2.2         3.1.6.2
Brite
Compounds with biological roles [BR:br08001]
 Hormones and transmitters
  Steroid hormones
   Androgens
    C04555  Dehydroepiandrosterone sulfate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0202 C19 steroids (androgens) and derivatives
    C04555  3beta-Hydroxyandrost-5-en-17-one 3-sulfate
  ST05 Steroid conjugates
   ST0502 Sulfates
    C04555  3beta-Hydroxyandrost-5-en-17-one 3-sulfate
Other DBs
CAS: 651-48-9
PubChem: 7160
ChEBI: 16814
ChEMBL: CHEMBL259898
LIPIDMAPS: LMST05020001 LMST05020010
3DMET: B01756
NIKKAJI: J412.303D
LinkDB
KCF data

ATOM        25
            1   C1y C    30.1904  -16.6119
            2   C1y C    31.3729  -17.2893
            3   C1z C    29.0944  -17.3016
            4   C1x C    30.1390  -15.2448
            5   C1y C    32.5614  -16.5996
            6   C1x C    31.3792  -18.6627
            7   C2y C    29.0944  -18.6380
            8   C1x C    27.8380  -16.6305
            9   C1a C    28.9281  -15.7991
            10  C1x C    31.3668  -14.5490
            11  C1z C    32.5614  -15.2264
            12  C1x C    34.9324  -16.6058
            13  C2x C    30.1967  -19.3340
            14  C1x C    27.8380  -19.3401
            15  C1x C    26.6802  -17.3016
            16  C5x C    33.7562  -14.5427
            17  C1a C    32.5184  -13.6560
            18  C1x C    34.9387  -15.2325
            19  C1y C    26.6802  -18.6566
            20  O5x O    33.7562  -13.2002
            21  O2a O    25.5163  -19.3217
            22  S4a S    24.1738  -19.3155
            23  O1d O    24.1738  -17.9790
            24  O1d O    22.8313  -19.3155
            25  O1d O    24.1676  -20.6581
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 2
            20   19  21 1 #Up
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   22  25 2
            25    7  13 2
            26   10  11 1
            27   15  19 1
            28   16  18 1

» Japanese version

KEGG   COMPOUND: C02538
Entry
C02538                      Compound                               

Name
Estrone 3-sulfate
Formula
C18H22O5S
Exact mass
350.1188
Mol weight
350.4293
Structure
Reaction
Pathway
map00140  Steroid hormone biosynthesis
map04976  Bile secretion
Enzyme
2.8.2.4         2.8.2.15        3.1.6.1
Brite
Compounds with biological roles [BR:br08001]
 Hormones and transmitters
  Steroid hormones
   Estrogens
    C02538  Estrone 3-sulfate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C02538  Estrone 3-sulfate
  ST05 Steroid conjugates
   ST0502 Sulfates
    C02538  Estrone 3-sulfate
Other DBs
CAS: 481-97-0
PubChem: 5545
ChEBI: 17474
ChEMBL: CHEMBL494753
LIPIDMAPS: LMST02010043
3DMET: B04855
NIKKAJI: J5.782G
LinkDB
KCF data

ATOM        24
            1   C1y C    28.9255  -20.9851
            2   C1y C    27.7470  -20.3036
            3   C1y C    30.1102  -20.3612
            4   C1x C    28.9378  -22.3477
            5   C8y C    26.5747  -20.9911
            6   C1x C    27.7015  -18.8856
            7   C1z C    30.1163  -18.9224
            8   C1x C    32.4795  -20.3736
            9   C1x C    27.7592  -23.0166
            10  C8y C    26.5747  -22.3415
            11  C8x C    25.4084  -20.3220
            12  C1x C    28.9193  -18.2473
            13  C5x C    31.3011  -18.2413
            14  C1a C    30.0670  -17.5047
            15  C1x C    32.4856  -18.9347
            16  C8x C    25.4084  -23.0228
            17  C8x C    24.2482  -20.9911
            18  O5x O    31.2948  -16.8110
            19  C8y C    24.2482  -22.3415
            20  O2a O    23.0882  -23.0043
            21  S4a S    21.7500  -22.9982
            22  O1d O    21.7500  -21.6662
            23  O1d O    20.4181  -22.9982
            24  O1d O    21.7439  -24.3363
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 2
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24    7  12 1
            25    9  10 1
            26   13  15 1
            27   17  19 1

» Japanese version

KEGG   COMPOUND: C07649
Entry
C07649                      Compound                               

Name
5-FU;
Fluorouracil;
5-Fluorouracil
Formula
C4H3FN2O2
Exact mass
130.0179
Mol weight
130.0772
Structure
Remark
Same as: D00584
Reaction
Pathway
map00983  Drug metabolism - other enzymes
map04976  Bile secretion
Enzyme
1.3.1.2         1.14.14.1       2.4.2.3         2.4.2.4         
2.4.2.10
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C07649  5-Fluorouracil
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BC Pyrimidine analogues
     L01BC02 Fluorouracil
      D00584  Fluorouracil (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Dermatological Agents
  Dermatological Agents, Other
   Warts and Actinic Keratosis Agents
    Fluorouracil
     D00584  Fluorouracil (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4223  Fluorouracils
     D00584  Fluorouracil (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Methyltransferases
    TYMS
     D00584  Fluorouracil (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00584  Fluorouracil
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00584
Pharmacogenomic biomarkers [br08341.html]
 Polymorphisms and mutations affecting drug response
  D00584
Prodrugs [br08324.html]
 D00584
Other DBs
CAS: 51-21-8
PubChem: 9851
ChEBI: 46345
ChEMBL: CHEMBL185
PDB-CCD: URF[PDBj]
NIKKAJI: J4.489J
LinkDB
KCF data

ATOM        9
            1   C8y C    20.7957  -18.3013
            2   C8y C    19.5791  -19.0057
            3   N4x N    22.0068  -19.0057
            4   O5x O    20.7843  -16.8981
            5   C8x C    19.5791  -20.4030
            6   X   F    18.3622  -18.3013
            7   C8y C    22.0068  -20.4030
            8   N4x N    20.7957  -21.1017
            9   O5x O    23.2061  -21.1017
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7   8 1

» Japanese version

KEGG   COMPOUND: C00026
Entry
C00026                      Compound                               

Name
2-Oxoglutarate;
Oxoglutaric acid;
2-Ketoglutaric acid;
alpha-Ketoglutaric acid
Formula
C5H6O5
Exact mass
146.0215
Mol weight
146.0981
Structure
Reaction
R00021 R00093 R00114 R00243 R00248 R00250 R00258 R00264
R00265 R00267 R00268 R00269 R00270 R00271 R00272 R00279
R00298 R00355 R00372 R00457 R00474 R00563 R00621 R00667
R00668 R00684 R00694 R00709 R00715 R00716 R00734 R00895
R00896 R00908 R01090 R01148 R01155 R01161 R01197 R01214
R01252 R01339 R01412 R01580 R01582 R01587 R01648 R01684
R01700 R01879 R01939 R01956 R02077 R02160 R02199 R02274
R02283 R02397 R02433 R02444 R02445 R02486 R02619 R02700
R02772 R02773 R03008 R03009 R03053 R03063 R03120 R03126
R03207 R03218 R03219 R03225 R03243 R03248 R03266 R03376
 » show all
Pathway
map00020  Citrate cycle (TCA cycle)
map00040  Pentose and glucuronate interconversions
map00053  Ascorbate and aldarate metabolism
map00220  Arginine biosynthesis
map00250  Alanine, aspartate and glutamate metabolism
map00300  Lysine biosynthesis
map00310  Lysine degradation
map00340  Histidine metabolism
map00365  Furfural degradation
map00430  Taurine and hypotaurine metabolism
map00471  D-Glutamine and D-glutamate metabolism
map00630  Glyoxylate and dicarboxylate metabolism
map00650  Butanoate metabolism
map00660  C5-Branched dibasic acid metabolism
map00720  Carbon fixation pathways in prokaryotes
map00997  Biosynthesis of various secondary metabolites - part 3
map01060  Biosynthesis of plant secondary metabolites
map01061  Biosynthesis of phenylpropanoids
map01062  Biosynthesis of terpenoids and steroids
map01063  Biosynthesis of alkaloids derived from shikimate pathway
map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
map01065  Biosynthesis of alkaloids derived from histidine and purine
map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
map01070  Biosynthesis of plant hormones
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01120  Microbial metabolism in diverse environments
map01200  Carbon metabolism
map01210  2-Oxocarboxylic acid metabolism
map01230  Biosynthesis of amino acids
map01240  Biosynthesis of cofactors
map04066  HIF-1 signaling pathway
map04727  GABAergic synapse
map04922  Glucagon signaling pathway
map04964  Proximal tubule bicarbonate reclamation
map04976  Bile secretion
map05230  Central carbon metabolism in cancer
Module
M00009  Citrate cycle (TCA cycle, Krebs cycle)
M00010  Citrate cycle, first carbon oxidation, oxaloacetate => 2-oxoglutarate
M00011  Citrate cycle, second carbon oxidation, 2-oxoglutarate => oxaloacetate
M00030  Lysine biosynthesis, AAA pathway, 2-oxoglutarate => 2-aminoadipate => lysine
M00173  Reductive citrate cycle (Arnon-Buchanan cycle)
M00433  Lysine biosynthesis, 2-oxoglutarate => 2-oxoadipate
M00532  Photorespiration
M00608  2-Oxocarboxylic acid chain extension, 2-oxoglutarate => 2-oxoadipate => 2-oxopimelate => 2-oxosuberate
M00620  Incomplete reductive citrate cycle, acetyl-CoA => oxoglutarate
M00740  Methylaspartate cycle
Enzyme
1.1.1.41        1.1.1.42        1.1.1.95        1.1.1.286       
1.1.1.399       1.1.5.13        1.1.99.2        1.1.99.24       
1.1.99.39       1.1.99.40       1.2.1.3         1.2.1.26        
1.2.1.52        1.2.1.-         1.2.4.2         1.2.7.3         
1.2.7.11        1.4.1.2         1.4.1.3         1.4.1.4         
1.4.1.13        1.4.1.14        1.4.3.7         1.4.3.11        
1.4.3.15        1.4.7.1         1.5.1.7         1.5.1.8         
1.5.1.19        1.5.1.51        1.8.1.4         1.13.12.19      
1.14.11.1       1.14.11.2       1.14.11.3       1.14.11.4       
1.14.11.6       1.14.11.7       1.14.11.8       1.14.11.9       
1.14.11.10      1.14.11.11      1.14.11.12      1.14.11.13      
1.14.11.15      1.14.11.16      1.14.11.17      1.14.11.18      
1.14.11.20      1.14.11.21      1.14.11.24      1.14.11.25      
1.14.11.26      1.14.11.27      1.14.11.28      1.14.11.31      
1.14.11.32      1.14.11.35      1.14.11.36      1.14.11.37      
1.14.11.38      1.14.11.39      1.14.11.40      1.14.11.41      
1.14.11.42      1.14.11.43      1.14.11.44      1.14.11.45      
1.14.11.46      1.14.11.48      1.14.11.49      1.14.11.51      
1.14.11.52      1.14.11.55      1.14.11.56      1.14.11.57      
1.14.11.58      1.14.11.59      1.14.11.60      1.14.11.61      
1.14.11.62      1.14.11.63      1.14.11.64      1.14.11.65      
1.14.11.66      1.14.11.67      1.14.11.68      1.14.11.69      
1.14.11.70      1.14.11.71      1.14.11.72      1.14.11.73      
1.14.11.74      1.14.11.75      1.14.11.-       1.14.20.1       
1.14.20.3       1.14.20.4       1.14.20.5       1.14.20.6       
1.14.20.7       1.14.20.8       1.14.20.9       1.14.20.10      
1.14.20.11      1.14.20.12      1.14.20.13      1.14.20.14      
1.14.20.15      1.14.20.-       2.2.1.5         2.2.1.9         
2.3.1.61        2.3.3.4         2.3.3.14        2.6.1.1         
2.6.1.2         2.6.1.3         2.6.1.4         2.6.1.5         
2.6.1.6         2.6.1.7         2.6.1.8         2.6.1.9         
2.6.1.11        2.6.1.13        2.6.1.17        2.6.1.19        
2.6.1.21        2.6.1.22        2.6.1.23        2.6.1.24        
2.6.1.26        2.6.1.27        2.6.1.29        2.6.1.33        
2.6.1.34        2.6.1.36        2.6.1.38        2.6.1.39        
2.6.1.40        2.6.1.42        2.6.1.44        2.6.1.48        
2.6.1.49        2.6.1.52        2.6.1.54        2.6.1.55        
2.6.1.57        2.6.1.59        2.6.1.65        2.6.1.67        
2.6.1.72        2.6.1.74        2.6.1.75        2.6.1.76        
2.6.1.79        2.6.1.80        2.6.1.81        2.6.1.82        
2.6.1.83        2.6.1.87        2.6.1.89        2.6.1.90        
2.6.1.92        2.6.1.93        2.6.1.94        2.6.1.95        
2.6.1.98        2.6.1.102       2.6.1.103       2.6.1.104       
2.6.1.106       2.6.1.107       2.6.1.109       2.6.1.110       
2.6.1.111       2.6.1.114       2.6.1.116       2.6.1.118       
2.6.1.-         3.5.1.3         3.5.1.36        3.5.1.111       
3.5.1.128       4.1.1.71        4.2.1.168       6.3.2.56        
6.4.1.7
 » show all
Brite
Compounds with biological roles [BR:br08001]
 Organic acids
  Carboxylic acids
   2-Oxocarboxylic acids
    C00026  2-Oxoglutarate
Other DBs
CAS: 328-50-7
PubChem: 3328
ChEBI: 16810 30915
ChEMBL: CHEMBL1686
KNApSAcK: C00000769
PDB-CCD: AKG[PDBj]
3DMET: B00008
NIKKAJI: J11.847H
LinkDB
KCF data

ATOM        10
            1   C5a C    27.7045  -20.9076
            2   C1b C    26.4954  -20.2102
            3   C6a C    28.9072  -20.2102
            4   O5a O    27.7045  -22.3718
            5   C1b C    25.2927  -20.9076
            6   O6a O    30.1100  -20.9139
            7   O6a O    28.9007  -18.8219
            8   C6a C    24.0836  -20.2102
            9   O6a O    24.0899  -18.8219
            10  O6a O    22.8808  -20.9139
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 2
            9     8  10 1

» Japanese version

KEGG   DRUG: Methotrexate
Entry
D00142                      Drug                                   

Name
Methotrexate (JP17/USP/INN);
Otrexup (TN);
Xatmep (TN)
Product
  Generic
Formula
C20H22N8O5
Exact mass
454.1713
Mol weight
454.4393
Structure
Simcomp
Class
Antineoplastic
 DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG01978  Folic acid analog
  DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG02018  Antimetabolite
  DG01978  Folic acid analog
   DG01930  Dihydrofolate reductase inhibitor, antineoplastic
Anti-inflammatory
 DG01985  Disease modifying anti-rheumatic drugs (DMARDs)
Remark
Same as: C01937
Therapeutic category: 3999 4222
ATC code: L01BA01 L04AX03
Chemical structure group: DG00681
Product (DG00681): D00142<JP/US> D02115<US>
Efficacy
Antineoplastic, Antimetabolite
  Disease
Rheumatoid arthritis [DS:H00630]
Juvenile idiopathic arthritis [DS:H01672]
Psoriasis [DS:H01656]
Lymphoblastic leukemia [DS:H00001 H00002]
Target
DHFR [HSA:1719 200895] [KO:K00287]
  Pathway
hsa00670  One carbon pool by folate
hsa00790  Folate biosynthesis
Interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
map07046  Immunosuppressive agents
map07050  Antirheumatics - DMARDs and biological agents
Other map
map01523  Antifolate resistance
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BA Folic acid analogues
     L01BA01 Methotrexate
      D00142  Methotrexate (JP17/USP/INN) <JP/US>
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AX Other immunosuppressants
     L04AX03 Methotrexate
      D00142  Methotrexate (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Methotrexate
    D00142  Methotrexate (JP17/USP/INN)
 Immunological Agents
  Immunosuppressants
   Antimetabolites, Antiproliferative
    Methotrexate
     D00142  Methotrexate (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D00142  Methotrexate (JP17/USP/INN)
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4222  Methotrexates
     D00142  Methotrexate (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D00142  Methotrexate (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00142  Methotrexate
  D00142  Methotrexate tablets
  D00142  Methotrexate capsules
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00142
Other DBs
CAS: 59-05-2
PubChem: 7847210
ChEBI: 44185
ChEMBL: CHEMBL34259
DrugBank: DB00563
PDB-CCD: MT1[PDBj] MTX[PDBj]
LigandBox: D00142
NIKKAJI: J2.334E
LinkDB
KCF data

ATOM        33
            1   C8y C     8.3300  -28.0700
            2   N5x N     8.3300  -29.4700
            3   C8y C     9.5424  -30.1700
            4   C8y C    10.7549  -29.4700
            5   C8y C    10.7549  -28.0700
            6   N5x N     9.5424  -27.3700
            7   N5x N    11.9673  -30.1700
            8   C8y C    13.1797  -29.4700
            9   C8x C    13.1797  -28.0700
            10  N5x N    11.9673  -27.3700
            11  N1a N     7.1176  -27.3700
            12  N1a N     9.5424  -31.5698
            13  C1b C    14.3773  -30.1615
            14  N1c N    15.5656  -29.4755
            15  C8y C    16.7564  -30.1631
            16  C1a C    15.5657  -28.0702
            17  C8x C    16.7564  -31.5698
            18  C8x C    17.9688  -32.2698
            19  C8y C    19.1812  -31.5698
            20  C8x C    19.1812  -30.1632
            21  C8x C    17.9688  -29.4631
            22  C5a C    20.3928  -32.2693
            23  N1b N    21.5877  -31.5793
            24  O5a O    20.3929  -33.6698
            25  C1c C    22.7754  -32.2649
            26  C1b C    23.9665  -31.5770
            27  C1b C    25.1560  -32.2638
            28  C6a C    26.3461  -31.5765
            29  O6a O    27.5362  -32.2635
            30  C6a C    22.7755  -33.6698
            31  O6a O    23.9689  -34.3588
            32  O6a O    21.5440  -34.3811
            33  O6a O    26.3462  -30.1702
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 2
            35   28  33 2

» Japanese version   » Back

KEGG   COMPOUND: C07394
Entry
C07394                      Compound                               

Name
Paclitaxel
Formula
C47H51NO14
Exact mass
853.331
Mol weight
853.9061
Structure
Remark
Same as: D00491
Reaction
Pathway
map00904  Diterpenoid biosynthesis
map01062  Biosynthesis of terpenoids and steroids
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map04976  Bile secretion
Enzyme
2.3.1.-
Brite
Lipids [BR:br08002]
 PR  Prenol lipids
  PR01 Isoprenoids
   PR0104 C20 isoprenoids (diterpenes)
    PR010439 Taxane and abeotaxane diterpenoids
     C07394  Paclitaxel
Phytochemical compounds [BR:br08003]
 Terpenoids
  Diterpenoids (C20)
   Taxanes
    C07394  Paclitaxel
Natural toxins [BR:br08009]
 Phytotoxins
  Terpenoids
   Diterpenoids
    C07394  Paclitaxel
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
    L01CD Taxanes
     L01CD01 Paclitaxel
      D00491  Paclitaxel (JAN/USP/INN) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   424  Plant extract preparations
    4240  Plant extract preparations
     D00491  Paclitaxel (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D00491  Paclitaxel (JAN/USP/INN) <JP/US>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00491
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00491
Major components of natural products [BR:br08323]
 Crude drugs
  Yew
   C07394  Paclitaxel
Other DBs
CAS: 33069-62-4
PubChem: 9598
ChEBI: 45863
ChEMBL: CHEMBL352705 CHEMBL428647
LIPIDMAPS: LMPR0104390001
KNApSAcK: C00002365
PDB-CCD: TA1[PDBj]
3DMET: B05246
NIKKAJI: J17.834I
LinkDB
KCF data

ATOM        62
            1   C1y C    27.9885   -9.8660
            2   C1z C    29.1081  -10.4957
            3   C1y C    27.1489  -10.7056
            4   C1z C    27.9885   -8.5365
            5   C1y C    30.2276   -9.8660
            6   C1x C    30.2276  -11.2654
            7   O7a O    29.1081  -11.8951
            8   C1z C    24.6999  -10.7056
            9   O7a O    27.2189  -13.0147
            10  C5x C    26.3092   -7.4869
            11  C1y C    29.1081   -7.9068
            12  C1a C    28.0585   -6.5073
            13  O2x O    31.2772  -10.5657
            14  C1x C    30.2276   -8.5365
            15  C7a C    30.2976  -12.5948
            16  C1z C    24.6999   -9.4461
            17  C1x C    23.5803  -11.3354
            18  O1a O    24.6299  -11.9651
            19  C7a C    26.0293  -13.6444
            20  C1y C    23.5803   -7.4869
            21  O5x O    26.3092   -6.0875
            22  O1a O    29.1081   -6.7872
            23  C1a C    31.4871  -11.8951
            24  O6a O    30.2976  -13.9943
            25  C2y C    23.5803   -8.7464
            26  C1a C    25.5395   -8.3966
            27  C1a C    25.6795   -9.9359
            28  C1y C    22.4608  -10.7056
            29  C8y C    26.0993  -14.9039
            30  O6a O    24.9798  -12.9447
            31  O7a O    22.4608   -6.8572
            32  C2y C    22.4608   -9.4461
            33  O7a O    20.9914  -11.4753
            34  C7a C    22.4608   -5.5277
            35  C1a C    21.3413   -8.7464
            36  C7a C    19.8019  -10.7756
            37  C1a C    23.5803   -4.8980
            38  O6a O    21.3413   -4.8980
            39  C1c C    18.6124  -11.4753
            40  O6a O    19.8019   -9.4461
            41  C1c C    17.4928  -10.7756
            42  O1a O    18.6124  -12.8048
            43  C8y C    16.3033  -11.4753
            44  N1b N    17.4928   -9.4461
            45  C8x C    15.1838  -10.7756
            46  C8x C    16.3033  -12.8048
            47  C5a C    16.3033   -8.7464
            48  C8x C    13.9943  -11.4753
            49  C8x C    15.1838  -13.5045
            50  C8y C    16.3033   -7.4170
            51  O5a O    15.1838   -9.4461
            52  C8x C    13.9943  -12.8048
            53  C8x C    15.1838   -6.7872
            54  C8x C    17.4928   -6.7872
            55  C8x C    15.1838   -5.3878
            56  C8x C    17.4928   -5.3878
            57  C8x C    16.3033   -4.7581
            58  C8x C    24.8398  -15.6036
            59  C8x C    24.8398  -17.0030
            60  C8x C    26.0293  -17.7028
            61  C8x C    27.2888  -17.0030
            62  C8x C    27.2888  -15.6036
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1 #Up
            13    5  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   10  21 2
            21   11  22 1 #Up
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   16  26 1
            26   16  27 1
            27   17  28 1
            28   19  29 1
            29   19  30 2
            30   20  31 1 #Up
            31   25  32 2
            32   28  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   36  39 1
            39   36  40 2
            40   39  41 1
            41   39  42 1 #Down
            42   41  43 1
            43   41  44 1 #Down
            44   43  45 2
            45   43  46 1
            46   44  47 1
            47   45  48 1
            48   46  49 2
            49   47  50 1
            50   47  51 2
            51   48  52 2
            52   50  53 1
            53   50  54 2
            54   53  55 2
            55   54  56 1
            56   55  57 1
            57    6  13 1
            58   11  14 1
            59   20  25 1
            60   28  32 1
            61   49  52 1
            62   56  57 2
            63   29  58 2
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   29  62 1

» Japanese version

KEGG   COMPOUND: C00584
Entry
C00584                      Compound                               

Name
Prostaglandin E2;
(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate;
(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate;
Dinoprostone;
PGE2
Formula
C20H32O5
Exact mass
352.225
Mol weight
352.4651
Structure
Remark
Same as: D00079
Reaction
Pathway
map00590  Arachidonic acid metabolism
map01100  Metabolic pathways
map04024  cAMP signaling pathway
map04080  Neuroactive ligand-receptor interaction
map04625  C-type lectin receptor signaling pathway
map04726  Serotonergic synapse
map04750  Inflammatory mediator regulation of TRP channels
map04921  Oxytocin signaling pathway
map04923  Regulation of lipolysis in adipocytes
map04924  Renin secretion
map04976  Bile secretion
map05140  Leishmaniasis
map05143  African trypanosomiasis
map05146  Amoebiasis
map05163  Human cytomegalovirus infection
map05165  Human papillomavirus infection
map05200  Pathways in cancer
map05323  Rheumatoid arthritis
Enzyme
1.1.1.141       1.1.1.184       1.1.1.189       5.3.99.3
Brite
Compounds with biological roles [BR:br08001]
 Lipids
  Eicosanoids
   Prostaglandins
    C00584  Prostaglandin E2
Lipids [BR:br08002]
 FA  Fatty acyls
  FA03 Eicosanoids
   FA0301 Prostaglandins
    C00584  Prostaglandin E2
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02A UTEROTONICS
    G02AD Prostaglandins
     G02AD02 Dinoprostone
      D00079  Dinoprostone (JAN/USP/INN) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   249  Miscellaneous
    2499  Others
     D00079  Dinoprostone (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Prostaglandin
    PTGER2
     D00079  Dinoprostone (JAN/USP/INN) <JP/US>
Other DBs
CAS: 363-24-6
PubChem: 3863
ChEBI: 15551
ChEMBL: CHEMBL548
LIPIDMAPS: LMFA03010003 LMFA03010008
LipidBank: XPR1401
PDB-CCD: P2E[PDBj]
3DMET: B01290
NIKKAJI: J9.243F
LinkDB
KCF data

ATOM        25
            1   C1y C    26.1950  -14.5606
            2   C1y C    26.1891  -15.9477
            3   C5x C    24.8718  -14.1409
            4   C1b C    27.6054  -13.1091
            5   C1y C    24.8951  -16.3732
            6   C2b C    27.3839  -16.8396
            7   C1x C    24.0733  -15.2657
            8   O5x O    24.4289  -12.7946
            9   C2b C    28.7943  -13.8085
            10  O1a O    24.4580  -17.7313
            11  C2b C    28.5729  -16.1577
            12  C2b C    30.1524  -13.8085
            13  C1c C    29.7561  -16.8396
            14  C1b C    31.3356  -13.1091
            15  C1b C    30.9509  -16.1577
            16  O1a O    29.7561  -18.2151
            17  C1b C    32.5128  -13.7911
            18  C1b C    32.1398  -16.8396
            19  C1b C    33.7019  -13.1034
            20  C1b C    33.3462  -16.1577
            21  C6a C    34.8850  -13.7794
            22  C1b C    34.5236  -16.8396
            23  O6a O    36.1031  -13.0625
            24  O6a O    34.8267  -15.1781
            25  C1a C    35.7242  -16.1577
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1

» Japanese version

KEGG   COMPOUND: C00639
Entry
C00639                      Compound                               

Name
Prostaglandin F2alpha;
(5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate;
(+)-Prostaglandin F2a;
7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid;
9a,11a-PGF2;
Amoglandin;
Cyclosin;
Dinoprost;
Enzaprost;
Enzaprost F;
Panacelan;
PGF2a;
9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid;
Prostaglandin F2a;
Prostin F 2 alpha;
Protamodin;
U 14583;
(5Z,9alpha,11alpha,13E,15S)-9,11,15-Trihydroxyprosta-5,13-dienoate
Formula
C20H34O5
Exact mass
354.2406
Mol weight
354.481
Structure
Remark
Same as: D00081
Reaction
Pathway
map00590  Arachidonic acid metabolism
map01100  Metabolic pathways
map04072  Phospholipase D signaling pathway
map04080  Neuroactive ligand-receptor interaction
map04726  Serotonergic synapse
map04913  Ovarian steroidogenesis
map04921  Oxytocin signaling pathway
map04976  Bile secretion
Enzyme
1.1.1.141       1.1.1.184       1.1.1.188       1.1.1.189       
1.1.1.196       1.1.1.-         1.11.1.20
Brite
Compounds with biological roles [BR:br08001]
 Lipids
  Eicosanoids
   Prostaglandins
    C00639  Prostaglandin F2alpha
Lipids [BR:br08002]
 FA  Fatty acyls
  FA03 Eicosanoids
   FA0301 Prostaglandins
    C00639  Prostaglandin F2alpha
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02A UTEROTONICS
    G02AD Prostaglandins
     G02AD01 Dinoprost
      D00081  Dinoprost (JP17/USAN/INN) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   249  Miscellaneous
    2499  Others
     D00081  Dinoprost (JP17/USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Prostaglandin
    PTGFR
     D00081  Dinoprost (JP17/USAN/INN) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00081  Dinoprost
Animal drugs in Japan [BR:br08331]
 94  Agents for breeding
  941  Hormone preparations (except posterior-pituitary hormone and preparations)
   9419  Other hormone preparations
    C00639  Dinoprost
Other DBs
CAS: 551-11-1
PubChem: 3912
ChEBI: 15553
ChEMBL: CHEMBL1903583 CHEMBL815
LIPIDMAPS: LMFA03010002 LMFA03010077
LipidBank: XPR1501
3DMET: B01297
NIKKAJI: J9.246K
LinkDB
KCF data

ATOM        25
            1   C1y C    26.2679  -14.3734
            2   C1y C    26.2619  -15.7447
            3   C1y C    24.9657  -13.9586
            4   C1b C    27.6563  -13.1462
            5   C1y C    24.9829  -16.1653
            6   C2b C    27.6507  -16.8339
            7   C1x C    24.1706  -15.0705
            8   O1a O    24.5221  -12.6278
            9   C2b C    28.8317  -13.8376
            10  O1a O    24.5508  -17.5078
            11  C2b C    28.8261  -16.1598
            12  C2b C    30.1799  -13.8376
            13  C1c C    30.0014  -16.8339
            14  C1b C    31.3495  -13.1462
            15  C1b C    31.1768  -16.1598
            16  O1a O    30.0014  -18.1936
            17  C1b C    32.5133  -13.8204
            18  C1b C    32.3521  -16.8339
            19  C1b C    33.6887  -13.1406
            20  C1b C    33.5447  -16.1598
            21  C6a C    34.8583  -13.8089
            22  C1b C    34.7027  -16.8339
            23  O6a O    36.0566  -13.1001
            24  O6a O    34.8698  -15.1915
            25  C1a C    35.8954  -16.1598
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1

» Japanese version

KEGG   COMPOUND: C09955
Entry
C09955                      Compound                               

Name
Ochratoxin A
Formula
C20H18ClNO6
Exact mass
403.0823
Mol weight
403.813
Structure
Pathway
map04976  Bile secretion
Brite
Carcinogens [BR:br08008]
 Group 2B: Possibly carcinogenic to humans
  Compounds
   C09955  Ochratoxin A
Natural toxins [BR:br08009]
 Fungal toxins
  Mycotoxins
   Others
    C09955  Ochratoxin A
Other DBs
CAS: 303-47-9
PubChem: 12141
ChEBI: 7719
ChEMBL: CHEMBL589366
KNApSAcK: C00003008
NIKKAJI: J1.519I
LinkDB
KCF data

ATOM        28
            1   C8y C    29.2647  -14.7808
            2   C8y C    29.2764  -16.1803
            3   C8y C    28.0520  -14.0870
            4   C1x C    30.4658  -14.0754
            5   C8y C    28.0636  -16.8859
            6   C7x C    30.4951  -16.8683
            7   C8x C    26.8449  -14.7868
            8   X   Cl   28.0460  -12.6818
            9   C1y C    31.6845  -14.7575
            10  C8y C    26.7866  -16.1920
            11  O1a O    28.0753  -18.2911
            12  O7x O    31.6962  -16.1512
            13  O6a O    30.5067  -18.2678
            14  C1a C    32.8915  -14.0461
            15  C5a C    25.6437  -16.8859
            16  N1b N    24.4309  -16.1803
            17  O5a O    25.6379  -18.2911
            18  C1c C    23.2180  -16.8800
            19  C1b C    22.0109  -16.1745
            20  C6a C    23.2122  -18.2852
            21  C8y C    20.7982  -16.8743
            22  O6a O    21.9935  -18.9733
            23  O6a O    24.4250  -18.9849
            24  C8x C    19.5912  -16.1686
            25  C8x C    20.7982  -18.2737
            26  C8x C    18.3725  -16.8743
            27  C8x C    19.5912  -18.9733
            28  C8x C    18.3725  -18.2737
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    9  14 1 #Up
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1 #Down
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   21  25 2
            25   24  26 2
            26   25  27 1
            27   26  28 1
            28    7  10 1
            29    9  12 1
            30   27  28 2

» Japanese version

KEGG   COMPOUND: C00805
Entry
C00805                      Compound                               

Name
Salicylate;
o-Hydroxybenzoic acid;
Salicylic acid
Formula
C7H6O3
Exact mass
138.0317
Mol weight
138.1207
Structure
Remark
Same as: D00097
Reaction
Pathway
map00360  Phenylalanine metabolism
map00621  Dioxin degradation
map00624  Polycyclic aromatic hydrocarbon degradation
map00626  Naphthalene degradation
map01053  Biosynthesis of siderophore group nonribosomal peptides
map01061  Biosynthesis of phenylpropanoids
map01070  Biosynthesis of plant hormones
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01120  Microbial metabolism in diverse environments
map01220  Degradation of aromatic compounds
map04075  Plant hormone signal transduction
map04976  Bile secretion
Module
M00534  Naphthalene degradation, naphthalene => salicylate
M00638  Salicylate degradation, salicylate => gentisate
Enzyme
1.2.1.65        1.2.1.-         1.14.13.1       1.14.13.172     
1.14.13.-       2.1.1.274       3.1.1.55        3.7.1.-         
4.1.1.91        4.1.1.-         4.2.99.21       6.2.1.65
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D01 ANTIFUNGALS FOR DERMATOLOGICAL USE
   D01A ANTIFUNGALS FOR TOPICAL USE
    D01AE Other antifungals for topical use
     D01AE12 Salicylic acid
      D00097  Salicylic acid (JP17/USP) <JP>
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01B ANTIINFLAMMATORY AGENTS
    S01BC Antiinflammatory agents, non-steroids
     S01BC08 Salicylic acid
      D00097  Salicylic acid (JP17/USP) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  26  Epidermides
   265  Antiparasitic dermatosis agents
    2652  Salicylic acids for external use
     D00097  Salicylic acid (JP17/USP)
   266  Emollients
    2661  Organic acids
     D00097  Salicylic acid (JP17/USP)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for integumentary system
  56 Purulent skin remedies
   D00097  Salicylic acid (JP17/USP)
  58 Ringworm drugs
   D00097  Salicylic acid (JP17/USP)
  59 Skin emollient (incl. pus extrusion)
   D00097  Salicylic acid (JP17/USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Salicylic acid
    D00097  Salicylic acid (JP17/USP)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Salicylic acid
    D00097  Salicylic acid (JP17/USP)
Pharmaceutical additives in Japan [BR:br08316]
 Antiseptic agent
  D00097  [001274] Salicylic acid
 Preserving agent
  D00097  [001274] Salicylic acid
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00097  Salicylic acid
  D00097  Salicylic acid spirit
  D00097  Salicylic acid adhesive plaster
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D00097
Animal drugs in Japan [BR:br08331]
 95  Agents for external use
  951  Antimicrobials for dermatologic use
   9519  Other antimicrobials for dermatologic use
    C00805  Salicylate
  956  Bath and disinfectants preparations
   9562  Disinfectants preparations
    C00805  Salicylate
 99  Agents for not mainly purpose of therapeutic
  992  Amphoteric soap and preparations
   9929  Other agents for disinfections
    C00805  Salicylate
Other DBs
CAS: 69-72-7
PubChem: 4063
ChEBI: 16914 30762
ChEMBL: CHEMBL424
KNApSAcK: C00000206
PDB-CCD: SAL[PDBj]
3DMET: B00179
NIKKAJI: J2.370A
LinkDB
KCF data

ATOM        10
            1   C8y C    25.1668  -17.0718
            2   C8y C    26.3896  -17.7698
            3   C8x C    23.9631  -17.7698
            4   C6a C    25.2303  -15.6826
            5   C8x C    26.3896  -19.1783
            6   O1a O    27.5933  -17.0718
            7   C8x C    23.9631  -19.1783
            8   O6a O    26.4403  -14.9847
            9   O6a O    24.0202  -14.9910
            10  C8x C    25.1668  -19.8890
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  10 2

» Japanese version

KEGG   COMPOUND: C06570
Entry
C06570                      Compound                               

Name
Tetracycline
Formula
C22H24N2O8
Exact mass
444.1533
Mol weight
444.4346
Structure
Remark
Same as: D00201
Reaction
Pathway
map00253  Tetracycline biosynthesis
map01057  Biosynthesis of type II polyketide products
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map04976  Bile secretion
Module
M00780  Tetracycline/oxytetracycline biosynthesis, pretetramide => tetracycline/oxytetracycline
M00823  Chlortetracycline biosynthesis, pretetramide => chlortetracycline
Enzyme
1.3.98.4        1.14.13.231     1.14.19.49
Brite
Compounds with biological roles [BR:br08001]
 Antibiotics
  Polyketides and nonribosomal peptides
   Tetracyclines
    C06570  Tetracycline
Lipids [BR:br08002]
 PK  Polyketides
  PK07 Linear tetracyclines
   C06570  Tetracycline
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A01 STOMATOLOGICAL PREPARATIONS
   A01A STOMATOLOGICAL PREPARATIONS
    A01AB Antiinfectives and antiseptics for local oral treatment
     A01AB13 Tetracycline
      D00201  Tetracycline (JAN/USP/INN)
 D DERMATOLOGICALS
  D06 ANTIBIOTICS AND CHEMOTHERAPEUTICS FOR DERMATOLOGICAL USE
   D06A ANTIBIOTICS FOR TOPICAL USE
    D06AA Tetracycline and derivatives
     D06AA04 Tetracycline
      D00201  Tetracycline (JAN/USP/INN)
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01A TETRACYCLINES
    J01AA Tetracyclines
     J01AA07 Tetracycline
      D00201  Tetracycline (JAN/USP/INN)
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AA Antibiotics
     S01AA09 Tetracycline
      D00201  Tetracycline (JAN/USP/INN)
  S02 OTOLOGICALS
   S02A ANTIINFECTIVES
    S02AA Antiinfectives
     S02AA08 Tetracycline
      D00201  Tetracycline (JAN/USP/INN)
  S03 OPHTHALMOLOGICAL AND OTOLOGICAL PREPARATIONS
   S03A ANTIINFECTIVES
    S03AA Antiinfectives
     S03AA02 Tetracycline
      D00201  Tetracycline (JAN/USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Tetracycline
    D00201  Tetracycline (JAN/USP/INN)
Other DBs
CAS: 60-54-8
PubChem: 8799
ChEBI: 27902
ChEMBL: CHEMBL1440 CHEMBL1485984 CHEMBL198
PDB-CCD: TAC[PDBj]
3DMET: B02074
NIKKAJI: J209.316B
LinkDB
KCF data

ATOM        32
            1   C1y C    26.1816  -17.5899
            2   C1z C    26.1641  -18.9900
            3   C1x C    24.9807  -16.8809
            4   C1y C    27.4061  -16.9103
            5   C2y C    24.9515  -19.6756
            6   C5x C    27.3652  -19.7048
            7   O1a O    26.1465  -20.3845
            8   C1y C    23.7621  -17.5665
            9   C2y C    28.6013  -17.6251
            10  N1c N    27.4236  -15.5100
            11  C2y C    23.7504  -18.9666
            12  O1a O    24.9455  -21.0816
            13  C2y C    28.6538  -19.0252
            14  O5x O    27.3418  -21.1050
            15  C1z C    22.5493  -16.8634
            16  O1a O    29.8258  -16.9455
            17  C1a C    28.6481  -14.8247
            18  C1a C    26.2226  -14.7894
            19  C5x C    22.5376  -19.6639
            20  C5a C    29.7847  -19.7401
            21  C8y C    21.3366  -17.5605
            22  C1a C    22.5551  -15.4632
            23  C8y C    21.3306  -18.9608
            24  O5x O    22.5376  -21.0700
            25  N1a N    31.0092  -19.0605
            26  O5a O    29.7672  -21.1461
            27  C8x C    20.1239  -16.8575
            28  C8y C    20.1239  -19.6639
            29  C8x C    18.9053  -17.5605
            30  C8x C    18.9053  -18.9608
            31  O1a O    20.1296  -21.0641
            32  O1a O    21.3365  -16.1632
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 2
            27   23  28 2
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31    8  11 1
            32    9  13 2
            33   21  23 1
            34   29  30 2
            35   15  32 1 #Up

» Japanese version

KEGG   COMPOUND: C07185
Entry
C07185                      Compound                               

Name
Valproic acid
Formula
C8H16O2
Exact mass
144.115
Mol weight
144.2114
Structure
Remark
Same as: D00399
Reaction
Pathway
map00982  Drug metabolism - cytochrome P450
map04976  Bile secretion
Enzyme
1.14.13.-       1.14.14.-
Brite
Target-based classification of compounds [BR:br08010]
 Enzymes
  Transferases
   4-aminobutyrate aminotransferase
    C07185  Valproic acid
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N03 ANTIEPILEPTICS
   N03A ANTIEPILEPTICS
    N03AG Fatty acid derivatives
     N03AG01 Valproic acid
      D00399  Valproic acid (USP) <US>
USP drug classification [BR:br08302]
 Anticonvulsants
  Anticonvulsants, Other
   Multiple MOA
    Valproic Acid
     D00399  Valproic acid (USP)
 Antimigraine Agents
  Prophylactic
   Valproic Acid
    D00399  Valproic acid (USP)
 Bipolar Agents
  Mood Stabilizers
   Valproic Acid
    D00399  Valproic acid (USP)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Calcium channels
    CACNA1-T
     D00399  Valproic acid (USP) <US>
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    SSADH
     D00399  Valproic acid (USP) <US>
  Transferases (EC2)
   Aminotransferase
    ABAT
     D00399  Valproic acid (USP) <US>
  Lyases (EC4)
   Carboxy-lyases
    GAD
     D00399  Valproic acid (USP) <US>
Pharmacogenomic biomarkers [br08341.html]
 Polymorphisms and mutations affecting drug response
  D00399
Other DBs
CAS: 99-66-1
PubChem: 9394
ChEBI: 39867
ChEMBL: CHEMBL109
PDB-CCD: 2PP[PDBj]
NIKKAJI: J4.972G
LinkDB
KCF data

ATOM        10
            1   C1c C    25.4573  -18.6784
            2   C1b C    25.4573  -17.3002
            3   C1b C    24.2485  -19.3967
            4   C6a C    26.6604  -19.3967
            5   C1b C    24.2427  -16.5935
            6   C1b C    23.0396  -18.6784
            7   O6a O    26.6604  -20.7925
            8   O6a O    27.8692  -18.6784
            9   C1a C    23.0339  -17.3002
            10  C1a C    21.8367  -19.3967
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1

» Japanese version

KEGG   COMPOUND: C07210
Entry
C07210                      Compound                               

Name
Zidovudine;
Azidothymidine;
3'-Azido-3'-deoxythymidine;
AZT
Formula
C10H13N5O4
Exact mass
267.0968
Mol weight
267.2413
Structure
Remark
Same as: D00413
Pathway
map04976  Bile secretion
Brite
Carcinogens [BR:br08008]
 Group 2B: Possibly carcinogenic to humans
  Compounds
   C07210  Zidovudine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AF Nucleoside and nucleotide reverse transcriptase inhibitors
     J05AF01 Zidovudine
      D00413  Zidovudine (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Nucleoside and Nucleotide Reverse Transcriptase Inhibitors (NRTI)
   Zidovudine
    D00413  Zidovudine (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D00413  Zidovudine (JP17/USP/INN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00413  Zidovudine
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D00413
Other DBs
CAS: 30516-87-1
PubChem: 9419
ChEBI: 10110
ChEMBL: CHEMBL129
PDB-CCD: AZZ[PDBj]
NIKKAJI: J20.566D
LinkDB
KCF data

ATOM        19
            1   C1y C    24.1500  -17.0800
            2   N4y N    25.7600  -16.3100
            3   C1x C    23.6600  -18.3400
            4   O2x O    23.0300  -16.2400
            5   C8y C    26.9500  -15.6800
            6   C8x C    24.5000  -15.6800
            7   C1y C    22.3300  -18.3400
            8   C1y C    21.9100  -17.0800
            9   N4x N    26.9500  -14.2100
            10  O5x O    28.1400  -16.3100
            11  C8y C    24.5000  -14.3500
            12  N2b N    21.4900  -19.4600
            13  C1b C    20.5800  -16.6600
            14  C8y C    25.6900  -13.6500
            15  C1a C    23.3100  -13.7200
            16  O1a O    19.6000  -17.5700
            17  O5x O    25.6900  -12.2500
            18  N0  N    20.5800  -20.5100 #+
            19  N2a N    19.6000  -21.7000 #-
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Down
            12    8  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 2
            17    7   8 1
            18   11  14 1
            19   12  18 2
            20   18  19 2

» Japanese version

KEGG   COMPOUND: C05551
Entry
C05551                      Compound                               

Name
Penicillin G;
Benzylpenicillin
Formula
C16H18N2O4S
Exact mass
334.0987
Mol weight
334.3901
Structure
Remark
Same as: D02336
Reaction
Pathway
map04976  Bile secretion
Enzyme
2.3.1.164       3.5.1.11        3.5.2.6
Brite
Compounds with biological roles [BR:br08001]
 Antibiotics
  beta-Lactams
   Penams
    C05551  Penicillin G
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01C BETA-LACTAM ANTIBACTERIALS, PENICILLINS
    J01CE Beta-lactamase sensitive penicillins
     J01CE01 Benzylpenicillin
      D02336  Benzylpenicillin (INN)
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AA Antibiotics
     S01AA14 Benzylpenicillin
      D02336  Benzylpenicillin (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D02336
Prodrugs [br08324.html]
 D02336
Other DBs
CAS: 61-33-6
PubChem: 7885
ChEBI: 18208
ChEMBL: CHEMBL29
PDB-CCD: PNN[PDBj]
3DMET: B01871
NIKKAJI: J2.342F
LinkDB
KCF data

ATOM        23
            1   C1y C    28.4000  -14.5226
            2   C5x C    28.4000  -15.9274
            3   N1y N    29.8049  -15.9274
            4   C1y C    29.8049  -14.5226
            5   C1y C    31.1394  -16.3488
            6   C1z C    31.9822  -15.2249
            7   S2x S    31.1394  -14.1010
            8   C1a C    32.9657  -16.2083
            9   C1a C    32.9657  -14.2415
            10  C6a C    31.6311  -17.6833
            11  O6a O    33.0358  -17.6833
            12  O6a O    30.7881  -18.8071
            13  N1b N    27.2059  -13.8201
            14  C5a C    26.0118  -14.5226
            15  O5x O    27.2059  -16.6297
            16  O5a O    26.0118  -15.9274
            17  C1b C    24.7923  -13.8250
            18  C8y C    23.5999  -14.5203
            19  C8x C    22.3863  -13.8196
            20  C8x C    21.1728  -14.5203
            21  C8x C    21.1728  -15.9215
            22  C8x C    22.3863  -16.6221
            23  C8x C    23.5999  -15.9215
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1

» Japanese version

KEGG   COMPOUND: C00318
Entry
C00318                      Compound                               

Name
L-Carnitine;
L-gamma-Trimethyl-beta-hydroxybutyrobetaine;
Vitamin BT;
3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt;
Levocarnitine;
(R)-Carnitine
Formula
C7H15NO3
Exact mass
161.1052
Mol weight
161.1989
Structure
Remark
Same as: D02176
Reaction
Pathway
map04714  Thermogenesis
map04976  Bile secretion
Enzyme
1.14.13.239     2.3.1.21        2.3.1.137       2.8.3.21        
3.1.1.28        3.5.1.73        6.2.1.48
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A16 OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
   A16A OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
    A16AA Amino acids and derivatives
     A16AA01 Levocarnitine
      D02176  Levocarnitine (JAN/USP/INN) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D02176  Levocarnitine (JAN/USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Carnitine
    D02176  Levocarnitine (JAN/USP/INN)
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D02176
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D02176
Other DBs
CAS: 541-15-1
PubChem: 3612
ChEBI: 16347
ChEMBL: CHEMBL1149 CHEMBL1229656
PDB-CCD: 152[PDBj]
NIKKAJI: J9.362I
LinkDB
KCF data

ATOM        11
            1   C1b C    23.3100  -15.1200
            2   N1d N    24.4709  -15.8958 #+
            3   C1c C    22.0674  -15.7441
            4   C1a C    24.5235  -17.2900
            5   C1a C    25.8010  -16.3333
            6   C1b C    20.8366  -15.1141
            7   O1a O    22.0674  -17.2609
            8   C6a C    19.6757  -15.8725
            9   O6a O    18.3981  -15.2482 #-
            10  O6a O    19.6698  -17.1792
            11  C1a C    25.8233  -15.1958
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    2  11 1

» Japanese version

KEGG   COMPOUND: C06880
Entry
C06880                      Compound                               

Name
Cefazolin
Formula
C14H14N8O4S3
Exact mass
454.03
Mol weight
454.5072
Structure
Remark
Same as: D02299
Pathway
map04976  Bile secretion
Brite
Compounds with biological roles [BR:br08001]
 Antibiotics
  beta-Lactams
   Cephems
    C06880  Cefazolin
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01D OTHER BETA-LACTAM ANTIBACTERIALS
    J01DB First-generation cephalosporins
     J01DB04 Cefazolin
      D02299  Cefazolin (USP)
Animal drugs in Japan [BR:br08331]
 97  Agents against pathogenic micro-organisms and parasites (except biological products and disinfectants)
  976  Antibiotic preparations
   9763  Antibiotic preparations for external use, pessaries and suppositories
    C06880  Cefazolin
Other DBs
CAS: 25953-19-9
PubChem: 9097
ChEBI: 474053
ChEMBL: CHEMBL1435
NIKKAJI: J17.146H
LinkDB
KCF data

ATOM        29
            1   C1y C    26.5889  -19.9650
            2   N1y N    26.5889  -21.3607
            3   C2y C    27.7978  -22.0584
            4   C2y C    29.0064  -21.3607
            5   C1x C    29.0064  -19.9650
            6   S2x S    27.7978  -19.2671
            7   C1y C    25.1931  -19.9650
            8   C5x C    25.1931  -21.3607
            9   N1b N    23.9845  -19.2671
            10  C5a C    22.7756  -19.9650
            11  O5a O    22.7756  -21.3607
            12  O5x O    23.9845  -22.0584
            13  C1b C    21.5669  -19.2671
            14  C1b C    30.2337  -22.0696
            15  C6a C    27.7978  -23.4540
            16  O6a O    26.5721  -24.1618
            17  O6a O    28.9894  -24.1423
            18  N4y N    20.3387  -19.9766
            19  S2a S    31.4474  -21.3691
            20  C8y C    32.6558  -22.0671
            21  N5x N    33.0918  -23.3916
            22  N5x N    34.4885  -23.3904
            23  C8y C    34.9189  -22.0617
            24  S2x S    33.7882  -21.2417
            25  C1a C    36.3146  -22.0303
            26  C8x C    19.1871  -19.1657
            27  N5x N    18.0554  -20.0106
            28  N5x N    18.5091  -21.3480
            29  N5x N    19.9213  -21.3299
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   23  25 1
            28   18  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   18  29 1

» Japanese version

KEGG   COMPOUND: C11754
Entry
C11754                      Compound                               

Name
Cephaloridine;
Cefaloridine
Formula
C19H17N3O4S2
Exact mass
415.066
Mol weight
415.486
Structure
Remark
Same as: D01075
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01D OTHER BETA-LACTAM ANTIBACTERIALS
    J01DB First-generation cephalosporins
     J01DB02 Cefaloridine
      D01075  Cephaloridine (USAN)
Other DBs
CAS: 50-59-9
PubChem: 13918
ChEBI: 3537
ChEMBL: CHEMBL316157
NIKKAJI: J1.361G
LinkDB
KCF data

ATOM        28
            1   C1y C    27.6853  -14.5301
            2   N1y N    27.6853  -15.9281
            3   C2y C    28.8960  -16.6270
            4   C2y C    30.1068  -15.9281
            5   C1x C    30.1068  -14.5301
            6   S2x S    28.8960  -13.8311
            7   C1y C    26.2872  -14.5301
            8   C5x C    26.2872  -15.9281
            9   N1b N    25.0766  -13.8311
            10  C5a C    23.8657  -14.5301
            11  O5a O    23.8657  -15.9281
            12  O5x O    25.0766  -16.6270
            13  C1b C    22.6550  -13.8311
            14  C1b C    31.3362  -16.6382
            15  C6a C    28.8960  -18.0250
            16  O6a O    27.6686  -18.7339
            17  O6a O    30.0898  -18.7144 #-
            18  C8y C    21.4248  -14.5418
            19  N5y N    32.5518  -15.9365 #+
            20  C8x C    33.7634  -16.6360
            21  C8x C    34.9749  -15.9365
            22  C8x C    34.9749  -14.5376
            23  C8x C    33.7634  -13.8381
            24  C8x C    32.5518  -14.5376
            25  S2x S    20.3020  -13.7096
            26  C8x C    19.1618  -14.5211
            27  C8x C    19.5812  -15.8563
            28  C8x C    20.9806  -15.8700
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   18  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   18  28 2

» Japanese version

KEGG   DRUG: Cimetidine
Entry
D00295                      Drug                                   

Name
Cimetidine (JP17/USP/INN);
Tagamet (TN)
Product
  Generic
Formula
C10H16N6S
Exact mass
252.1157
Mol weight
252.3392
Structure
Simcomp
Class
Gastrointestinal agent
 DG01481  Histamine receptor H2 antagonist
 DG01975  Agents for peptic ulcer
  DG01481  Histamine receptor H2 antagonist
Remark
Same as: C06952
Therapeutic category: 2325
ATC code: A02BA01
Chemical structure group: DG00017
Product (DG00017): D00295<JP/US> D03503<US>
Efficacy
Anti-ulcerative, H2 receptor antagonist
  Disease
Duodenal ulcer [DS:H01634]
Gastric ulcer [DS:H01634]
Gastroesophageal reflux disease [DS:H01602]
Zollinger-Ellison syndrome [DS:H01522]
Target
HRH2 [HSA:3274] [KO:K04150]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04971  Gastric acid secretion
Interaction
CYP inhibition: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
Structure map
map07038  Antiulcer drugs
map07227  Histamine H2/H3 receptor agonists/antagonists
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A02 DRUGS FOR ACID RELATED DISORDERS
   A02B DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
    A02BA H2-receptor antagonists
     A02BA01 Cimetidine
      D00295  Cimetidine (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Histamine2 (H2) Receptor Antagonists
   Cimetidine
    D00295  Cimetidine (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  23  Digestive organ agents
   232  Peptic ulcer agents
    2325  H2 blockers
     D00295  Cimetidine (JP17/USP/INN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for digestive organs
  09 Histamine H2 receptor blocker containing drugs
   D00295  Cimetidine (JP17/USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 First-class OTC drugs
  Inorganic and organic chemicals
   Cimetidine
    D00295  Cimetidine (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    HRH2
     D00295  Cimetidine (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00295  Cimetidine
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00295
Rx-to-OTC switch list in the USA [br08315.html]
 D00295
Rx-to-OTC switch list in Japan [br08314.html]
 D00295
Other DBs
CAS: 51481-61-9
PubChem: 7847361
ChEBI: 3699
ChEMBL: CHEMBL30
DrugBank: DB00501
LigandBox: D00295
NIKKAJI: J3.190I
LinkDB
KCF data

ATOM        17
            1   C1b C    24.5609  -17.1206
            2   S2a S    25.7722  -16.4242
            3   C1b C    26.9833  -17.1206
            4   C1b C    28.1944  -16.4242
            5   N1b N    29.4055  -17.1206
            6   C2c C    30.6226  -16.4242
            7   N2b N    30.6226  -15.0201
            8   N1b N    31.8337  -17.1206
            9   C3b C    31.8337  -14.3237
            10  C1a C    33.0449  -16.4242
            11  N3a N    33.0598  -13.6286
            12  C8y C    23.3693  -16.4301
            13  N5x N    23.3693  -15.0301
            14  C8x C    22.0378  -14.5975
            15  N4x N    21.2149  -15.7301
            16  C8y C    22.0378  -16.8627
            17  C1a C    21.6042  -18.1971
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 3
            11    1  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   12  16 2
            17   16  17 1

» Japanese version   » Back

KEGG   COMPOUND: C00735
Entry
C00735                      Compound                               

Name
Cortisol;
Hydrocortisone;
11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione;
Kendall's compound F;
Reichstein's substance M
Formula
C21H30O5
Exact mass
362.2093
Mol weight
362.4599
Structure
Remark
Same as: D00088
Reaction
Pathway
map00140  Steroid hormone biosynthesis
map01100  Metabolic pathways
map04080  Neuroactive ligand-receptor interaction
map04927  Cortisol synthesis and secretion
map04934  Cushing syndrome
map04960  Aldosterone-regulated sodium reabsorption
map04976  Bile secretion
map05200  Pathways in cancer
map05215  Prostate cancer
map07225  Glucocorticoid and mineralocorticoid receptor agonists/antagonists
Module
M00109  C21-Steroid hormone biosynthesis, progesterone => cortisol/cortisone
Enzyme
1.1.1.145       1.1.1.146       1.1.1.-         1.3.1.3         
1.14.14.16      1.14.15.4       2.3.1.27        2.8.2.18        
5.3.3.1
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  21-Carbon atoms
   Pregnane derivatives
    C00735  Cortisol
 Hormones and transmitters
  Steroid hormones
   Glucocorticoids
    C00735  Cortisol
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0203 C21 steroids (gluco/mineralocorticoids, progestogens) and derivatives
    C00735  Cortisol
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A01 STOMATOLOGICAL PREPARATIONS
   A01A STOMATOLOGICAL PREPARATIONS
    A01AC Corticosteroids for local oral treatment
     A01AC03 Hydrocortisone
      D00088  Hydrocortisone (JP17/USP/INN) <JP/US>
  A07 ANTIDIARRHEALS, INTESTINAL ANTIINFLAMMATORY/ANTIINFECTIVE AGENTS
   A07E INTESTINAL ANTIINFLAMMATORY AGENTS
    A07EA Corticosteroids acting locally
     A07EA02 Hydrocortisone
      D00088  Hydrocortisone (JP17/USP/INN) <JP/US>
 C CARDIOVASCULAR SYSTEM
  C05 VASOPROTECTIVES
   C05A AGENTS FOR TREATMENT OF HEMORRHOIDS AND ANAL FISSURES FOR TOPICAL USE
    C05AA Corticosteroids
     C05AA01 Hydrocortisone
      D00088  Hydrocortisone (JP17/USP/INN) <JP/US>
 D DERMATOLOGICALS
  D07 CORTICOSTEROIDS, DERMATOLOGICAL PREPARATIONS
   D07A CORTICOSTEROIDS, PLAIN
    D07AA Corticosteroids, weak (group I)
     D07AA02 Hydrocortisone
      D00088  Hydrocortisone (JP17/USP/INN) <JP/US>
   D07X CORTICOSTEROIDS, OTHER COMBINATIONS
    D07XA Corticosteroids, weak, other combinations
     D07XA01 Hydrocortisone
      D00088  Hydrocortisone (JP17/USP/INN) <JP/US>
 H SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
  H02 CORTICOSTEROIDS FOR SYSTEMIC USE
   H02A CORTICOSTEROIDS FOR SYSTEMIC USE, PLAIN
    H02AB Glucocorticoids
     H02AB09 Hydrocortisone
      D00088  Hydrocortisone (JP17/USP/INN) <JP/US>
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01B ANTIINFLAMMATORY AGENTS
    S01BA Corticosteroids, plain
     S01BA02 Hydrocortisone
      D00088  Hydrocortisone (JP17/USP/INN) <JP/US>
   S01C ANTIINFLAMMATORY AGENTS AND ANTIINFECTIVES IN COMBINATION
    S01CB Corticosteroids/antiinfectives/mydriatics in combination
     S01CB03 Hydrocortisone
      D00088  Hydrocortisone (JP17/USP/INN) <JP/US>
  S02 OTOLOGICALS
   S02B CORTICOSTEROIDS
    S02BA Corticosteroids
     S02BA01 Hydrocortisone
      D00088  Hydrocortisone (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Dermatological Agents
  Dermatitis and Pruitus Agents
   Glucocorticoids, Low Potency
    Hydrocortisone
     D00088  Hydrocortisone (JP17/USP/INN)
   Glucocorticoids, Medium Potency
    Hydrocortisone
     D00088  Hydrocortisone (JP17/USP/INN)
 Hormonal Agents, Stimulant/Replacement/Modifying (Adrenal)
  Hydrocortisone
   D00088  Hydrocortisone (JP17/USP/INN)
 Inflammatory Bowel Disease Agents
  Glucocorticoids
   Hydrocortisone
    D00088  Hydrocortisone (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   245  Adrenal hormone preparations
    2452  Cortisones
     D00088  Hydrocortisone (JP17/USP/INN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for integumentary system
  57 Analgesic, antipruritic, astringent, and anti-inflammatory remedies (incl. gel patches)
   D00088  Hydrocortisone (JP17/USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Hydrocortisone
    D00088  Hydrocortisone (JP17/USP/INN)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Hydrocortisone
    D00088  Hydrocortisone (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   3-Ketosteroid receptor
    NR3C1 (GR)
     D00088  Hydrocortisone (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00088  Hydrocortisone
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00088
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00088
Topical steroids potency [br08317.html]
 Classification in the USA
  D00088
Rx-to-OTC switch list in the USA [br08315.html]
 D00088
Other DBs
CAS: 50-23-7
PubChem: 3998
ChEBI: 17650
ChEMBL: CHEMBL1092578 CHEMBL196519 CHEMBL389621
LIPIDMAPS: LMST02030001
LipidBank: SST0244
PDB-CCD: HCY[PDBj]
3DMET: B01319
NIKKAJI: J1.908I
LinkDB
KCF data

ATOM        26
            1   C1y C    25.3915  -16.8055
            2   C1y C    24.2081  -17.4875
            3   C1z C    25.3915  -15.4414
            4   C1x C    27.7583  -16.8055
            5   C1y C    23.0247  -16.8055
            6   C1x C    24.1965  -18.8575
            7   C1z C    26.5809  -14.7535
            8   C1x C    24.2081  -14.7535
            9   C1a C    25.3858  -14.0713
            10  C1x C    27.7583  -15.4414
            11  C1z C    21.8356  -17.4875
            12  C1y C    23.0247  -15.4414
            13  C1x C    23.0247  -19.5395
            14  C5a C    26.5866  -13.3893
            15  C2y C    21.8356  -18.8575
            16  C1x C    20.6579  -16.8055
            17  C1a C    21.8239  -16.1233
            18  O1a O    21.8356  -14.7535
            19  C1b C    27.7643  -12.7072
            20  O5a O    25.3975  -12.7072
            21  C2x C    20.6579  -19.5395
            22  C1x C    19.4687  -17.4875
            23  O1a O    28.9534  -13.3951
            24  C5x C    19.4687  -18.8575
            25  O5x O    18.2853  -19.5395
            26  O1a O    27.9332  -14.3911
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1 #Up
            18   14  19 1
            19   14  20 2
            20   15  21 2
            21   16  22 1
            22   19  23 1
            23   21  24 1
            24   24  25 2
            25    7  10 1
            26    8  12 1
            27   13  15 1
            28   22  24 1
            29    7  26 1 #Down

» Japanese version

KEGG   DRUG: Famotidine
Entry
D00318                      Drug                                   

Name
Famotidine (JP17/USP/INN);
Fluxid (TN);
Pepcid (TN)
Product
  Generic
FAMOTIDINE (A-S Medication Solutions), FAMOTIDINE (A-S Medication Solutions), FAMOTIDINE (A-S Medication Solutions), FAMOTIDINE (A-S Medication Solutions), FAMOTIDINE (A-S Medication Solutions), FAMOTIDINE (A-S Medication Solutions), FAMOTIDINE (Alembic Pharmaceuticals), FAMOTIDINE (Alembic Pharmaceuticals Limited), FAMOTIDINE (Aphena Pharma Solutions - Tennessee), FAMOTIDINE (Aphena Pharma Solutions - Tennessee), FAMOTIDINE (Athenex Pharmaceutical Division), FAMOTIDINE (Aurobindo Pharma Limited), FAMOTIDINE (AvKARE), FAMOTIDINE (AvPAK), PEPCID (Bausch Health Americas), FAMOTIDINE (Baxter Healthcare Corporation), FAMOTIDINE (BluePoint Laboratories), FAMOTIDINE (BluePoint Laboratories), FAMOTIDINE (Bryant Ranch Prepack), FAMOTIDINE (Bryant Ranch Prepack), FAMOTIDINE (Bryant Ranch Prepack), FAMOTIDINE (Bryant Ranch Prepack), FAMOTIDINE (Bryant Ranch Prepack), FAMOTIDINE (Bryant Ranch Prepack), FAMOTIDINE (Bryant Ranch Prepack), FAMOTIDINE (Bryant Ranch Prepack), FAMOTIDINE (CELLTRION USA), FAMOTIDINE (Cardinal Health), FAMOTIDINE (Carlsbad Technology), FAMOTIDINE (Clinical Solutions Wholesale), FAMOTIDINE (Coupler Enterprises), FAMOTIDINE (Denton Pharma), FAMOTIDINE (Denton Pharma), FAMOTIDINE (Denton Pharma), FAMOTIDINE (Direct_Rx), FAMOTIDINE (Direct_Rx), FAMOTIDINE (Dr.Reddy's Laboratories Limited), FAMOTIDINE (Fresenius Kabi USA), FAMOTIDINE (Fresenius Kabi USA), FAMOTIDINE (Fresenius Kabi USA), FAMOTIDINE (Golden State Medical Supply), FAMOTIDINE (HF Acquisition Co LLC), FAMOTIDINE (Hi-Tech Pharmacal), FAMOTIDINE (Legacy Pharmaceutical Packaging), FAMOTIDINE (Lupin Pharmaceuticals), FAMOTIDINE (Lupin Pharmaceuticals), FAMOTIDINE (McKesson Corporation dba RX Pak), FAMOTIDINE (Mckesson Corporation DBA SKY Packaginng), FAMOTIDINE (Mylan Institutional LLC), FAMOTIDINE (NCS HealthCare of KY), FAMOTIDINE (NCS HealthCare of KY), FAMOTIDINE (Northwind Pharmaceuticals), FAMOTIDINE (NuCare Pharmaceutical), FAMOTIDINE (NuCare Pharmaceuticals), FAMOTIDINE (NuCare Pharmaceuticals), FAMOTIDINE (NuCare Pharmaceuticals), FAMOTIDINE (NuCare Pharmaceuticals), FAMOTIDINE (NuCare Pharmaceuticals), FAMOTIDINE (PD-Rx Pharmaceuticals), FAMOTIDINE (PD-Rx Pharmaceuticals), FAMOTIDINE (PD-Rx Pharmaceuticals), FAMOTIDINE (PD-Rx Pharmaceuticals), FAMOTIDINE (PD-Rx Pharmaceuticals), FAMOTIDINE (PD-Rx Pharmaceuticals), FAMOTIDINE (Preferred Pharmaceuticals), FAMOTIDINE (Preferred Pharmaceuticals), FAMOTIDINE (Preferred Pharmaceuticals), FAMOTIDINE (Proficient Rx LP), FAMOTIDINE (Proficient Rx LP), FAMOTIDINE (Proficient Rx LP), FAMOTIDINE (Proficient Rx LP), FAMOTIDINE (Proficient Rx LP), FAMOTIDINE (REMEDYREPACK), FAMOTIDINE (REMEDYREPACK), FAMOTIDINE (REMEDYREPACK), FAMOTIDINE (REMEDYREPACK), FAMOTIDINE (REMEDYREPACK), FAMOTIDINE (REMEDYREPACK), FAMOTIDINE (RedPharm Drug), FAMOTIDINE (RedPharm Drug), FAMOTIDINE (RedPharm Drug), FAMOTIDINE (RedPharm Drug), FAMOTIDINE (RedPharm Drug), FAMOTIDINE (St. Mary's Medical Park Pharmacy), FAMOTIDINE (Teva Pharmaceuticals USA), FAMOTIDINE (Unit Dose Services), FAMOTIDINE (Unit Dose Services), FAMOTIDINE (West-Ward Pharmaceuticals Corp.), FAMOTIDINE (direct rx), FAMOTIDINE (medsource pharmaceuticals)
Formula
C8H15N7O2S3
Exact mass
337.0449
Mol weight
337.4454
Structure
Class
Gastrointestinal agent
 DG01481  Histamine receptor H2 antagonist
 DG01975  Agents for peptic ulcer
  DG01481  Histamine receptor H2 antagonist
Metabolizing enzyme inhibitor
 DG01634  CYP1A2 inhibitor
Transporter substrate
 DG02854  SLC22A2 (OCT2) substrate
 DG02860  SLC22A8 (OAT3) substrate
Transporter inhibitor
 DG02863  SLC22A2 (OCT2) inhibitor
 DG02881  SLC22A3 (OCT3) inhibitor
Remark
Therapeutic category: 2325
ATC code: A02BA03
Product: D00318<JP/US>
Product (mixture): D11575<US>
Efficacy
Anti-ulcerative, H2 receptor antagonist
  Disease
Duodenal ulcer [DS:H01634]
Gastric ulcer [DS:H01634]
Gastroesophageal reflux disease [DS:H01602]
Zollinger-Ellison syndrome [DS:H01522]
Target
HRH2 [HSA:3274] [KO:K04150]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04971  Gastric acid secretion
Metabolism
Transporter: SLC22A2 [HSA:6582], SLC22A8 [HSA:9376]
Interaction
CYP inhibition: CYP1A2 [HSA:1544]
Transporter inhibition: SLC22A2 [HSA:6582], SLC22A3 [HSA:6581]
Structure map
map07038  Antiulcer drugs
map07227  Histamine H2/H3 receptor agonists/antagonists
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A02 DRUGS FOR ACID RELATED DISORDERS
   A02B DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
    A02BA H2-receptor antagonists
     A02BA03 Famotidine
      D00318  Famotidine (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Histamine2 (H2) Receptor Antagonists
   Famotidine
    D00318  Famotidine (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  23  Digestive organ agents
   232  Peptic ulcer agents
    2325  H2 blockers
     D00318  Famotidine (JP17/USP/INN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for digestive organs
  09 Histamine H2 receptor blocker containing drugs
   D00318  Famotidine (JP17/USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 First-class OTC drugs
  Inorganic and organic chemicals
   Famotidine
    D00318  Famotidine (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    HRH2
     D00318  Famotidine (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00318  Famotidine
  D00318  Famotidine tablets
  D00318  Famotidine powder
  D00318  Famotidine injection
  D00318  Famotidine for injection
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00318
 Drug transporters
  D00318
Rx-to-OTC switch list in the USA [br08315.html]
 D00318
Rx-to-OTC switch list in Japan [br08314.html]
 D00318
Other DBs
CAS: 76824-35-6
PubChem: 7847384
ChEBI: 4975
ChEMBL: CHEMBL902
DrugBank: DB00927
LigandBox: D00318
NIKKAJI: J22.992J
LinkDB
KCF data

ATOM        20
            1   C1b C    21.2100  -23.8000
            2   S2a S    22.4700  -23.1000
            3   C1b C    23.6600  -23.8000
            4   C1b C    24.8500  -23.1000
            5   C2c C    26.1100  -23.8000
            6   N2b N    27.3000  -23.1000
            7   C8y C    20.0200  -23.1000
            8   N5x N    20.0200  -21.7000
            9   C8y C    18.6900  -21.2800
            10  S2x S    17.8500  -22.4000
            11  C8x C    18.6900  -23.5200
            12  N2b N    18.2620  -19.9470
            13  C2c C    16.9019  -19.6530
            14  N1a N    15.9389  -20.7155
            15  N1a N    16.4756  -18.3267
            16  N1a N    26.1272  -25.1999
            17  S4a S    28.5181  -23.7901
            18  O3c O    29.6995  -23.0950
            19  O3c O    28.4598  -25.1994
            20  N1a N    29.7021  -24.5005
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11    7  11 2
            12    9  12 1
            13   12  13 2
            14   13  14 1
            15   13  15 1
            16    5  16 1
            17    6  17 1
            18   17  18 2
            19   17  19 2
            20   17  20 1

» Japanese version   » Back

KEGG   COMPOUND: C01937
Entry
C01937                      Compound                               

Name
Methotrexate
Formula
C20H22N8O5
Exact mass
454.1713
Mol weight
454.4393
Structure
Remark
Same as: D00142
Pathway
map04976  Bile secretion
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C01937  Methotrexate
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BA Folic acid analogues
     L01BA01 Methotrexate
      D00142  Methotrexate (JP17/USP/INN) <JP/US>
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AX Other immunosuppressants
     L04AX03 Methotrexate
      D00142  Methotrexate (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Methotrexate
    D00142  Methotrexate (JP17/USP/INN)
 Immunological Agents
  Immunosuppressants
   Antimetabolites, Antiproliferative
    Methotrexate
     D00142  Methotrexate (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D00142  Methotrexate (JP17/USP/INN)
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4222  Methotrexates
     D00142  Methotrexate (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D00142  Methotrexate (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00142  Methotrexate
  D00142  Methotrexate tablets
  D00142  Methotrexate capsules
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00142
Other DBs
CAS: 59-05-2
PubChem: 5042
ChEBI: 44185
ChEMBL: CHEMBL34259
PDB-CCD: MT1[PDBj] MTX[PDBj]
NIKKAJI: J2.334E
LinkDB
KCF data

ATOM        33
            1   C8y C    23.0300  -14.3500
            2   N5x N    23.0300  -15.7500
            3   C8y C    24.2900  -16.4500
            4   C8y C    25.4800  -15.7500
            5   C8y C    25.4800  -14.3500
            6   N5x N    24.2900  -13.6500
            7   N5x N    26.7400  -16.4500
            8   C8y C    27.9300  -15.7500
            9   C8x C    27.9300  -14.3500
            10  N5x N    26.7400  -13.6500
            11  N1a N    21.8400  -13.6500
            12  N1a N    24.2900  -17.8500
            13  C1b C    29.1200  -16.4500
            14  N1c N    30.3100  -15.7500
            15  C8y C    31.5000  -16.4500
            16  C1a C    30.3100  -14.3500
            17  C8x C    31.5000  -17.8500
            18  C8x C    32.7600  -18.5500
            19  C8y C    33.9500  -17.8500
            20  C8x C    33.9500  -16.4500
            21  C8x C    32.7600  -15.7500
            22  C5a C    35.1400  -18.5500
            23  N1b N    36.4000  -17.8500
            24  O5a O    35.1400  -19.9500
            25  C1c C    37.5900  -18.5500
            26  C1b C    38.7800  -17.8500
            27  C1b C    39.9700  -18.5500
            28  C6a C    41.1600  -17.8500
            29  O6a O    42.3500  -18.5500
            30  C6a C    37.5900  -19.9500
            31  O6a O    38.7800  -20.6500
            32  O6a O    36.3300  -20.6500
            33  O6a O    41.1600  -16.4500
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 2
            35   28  33 2

» Japanese version

KEGG   COMPOUND: C02380
Entry
C02380                      Compound                               

Name
6-Mercaptopurine;
Mercaptopurine
Formula
C5H4N4S
Exact mass
152.0157
Mol weight
152.1771
Structure
Remark
Same as: D04931
Reaction
Pathway
map00983  Drug metabolism - other enzymes
map04976  Bile secretion
Enzyme
1.17.3.2        2.1.1.67        2.4.2.8
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C02380  6-Mercaptopurine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BB Purine analogues
     L01BB02 Mercaptopurine
      D04931  Mercaptopurine (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Pentosyltransferases
    HPRT1
     D04931  Mercaptopurine (INN)
Other DBs
CAS: 50-44-2
PubChem: 5422
ChEBI: 2208 50667
ChEMBL: CHEMBL1425
PDB-CCD: PM6[PDBj]
NIKKAJI: J2.298E
LinkDB
KCF data

ATOM        10
            1   C8y C    23.8000  -16.9400
            2   C8y C    23.8000  -18.3400
            3   C8y C    24.9900  -16.2400
            4   N4x N    24.9900  -19.0400
            5   N5x N    26.1800  -16.9400
            6   S0  S    24.9900  -14.8400
            7   C8x C    26.1800  -18.3400
            8   N4x N    22.4000  -16.4500
            9   C8x C    21.6300  -17.6400
            10  N5x N    22.4000  -18.7600
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   7 2
            8     1   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1

» Japanese version

KEGG   COMPOUND: C01844
Entry
C01844                      Compound                               

Name
Pravastatin
Formula
C23H36O7
Exact mass
424.2461
Mol weight
424.5277
Structure
Remark
Same as: D08410
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C10 LIPID MODIFYING AGENTS
   C10A LIPID MODIFYING AGENTS, PLAIN
    C10AA HMG CoA reductase inhibitors
     C10AA03 Pravastatin
      D08410  Pravastatin (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HMGCR
     D08410  Pravastatin (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D08410
Other DBs
CAS: 81093-37-0
PubChem: 4962
ChEBI: 63618
ChEMBL: CHEMBL1144
LIPIDMAPS: LMFA05000695
KNApSAcK: C00000565
NIKKAJI: J139.432K
LinkDB
KCF data

ATOM        30
            1   C1y C    23.7290  -21.7347
            2   C1y C    24.9524  -21.0175
            3   C1y C    22.5059  -21.0368
            4   C2y C    23.7290  -23.1437
            5   C1y C    26.1818  -21.7219
            6   C1b C    24.9459  -19.6214
            7   C1x C    21.3019  -21.7347
            8   O7a O    22.5696  -19.6471
            9   C2x C    22.5059  -23.8545
            10  C2x C    24.9587  -23.8482
            11  C2x C    26.1883  -23.1501
            12  C1a C    27.3858  -21.0240
            13  C1b C    26.1177  -18.8849
            14  C1y C    21.3019  -23.1437
            15  C7a C    21.3019  -18.9490
            16  C1c C    26.1371  -17.5273
            17  O1a O    20.0916  -23.8354
            18  C1c C    19.9891  -19.5510
            19  O6a O    21.2956  -17.5529
            20  C1b C    27.3411  -16.8229
            21  O1a O    24.9267  -16.8357
            22  C1b C    18.7852  -18.8529
            23  C1a C    19.9891  -20.9406
            24  C1c C    27.4046  -15.4268
            25  C1a C    17.5812  -19.5510
            26  C1b C    26.1114  -14.7352
            27  O1a O    28.5386  -14.7287
            28  C6a C    26.1177  -13.3390
            29  O6a O    27.3346  -12.6539
            30  O6a O    24.9139  -12.6411
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   13  16 1
            16   14  17 1 #Up
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1 #Up
            21   18  22 1
            22   18  23 1 #Up
            23   20  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1 #Down
            27   26  28 1
            28   28  29 1
            29   28  30 2
            30    9  14 1
            31   10  11 2

» Japanese version

KEGG   DRUG: Rosuvastatin
Entry
D08492                      Drug                                   

Name
Rosuvastatin (INN);
Creston (TN)
Formula
C22H28FN3O6S
Exact mass
481.1683
Mol weight
481.5376
Structure
Class
Cardiovascular agent
 DG01660  HMG-CoA reductase inhibitor
 DG01946  Hypolipidemic agent
  DG01660  HMG-CoA reductase inhibitor
Transporter substrate
 DG01913  ABCG2 (BCRP) substrate
 DG02856  SLCO1B1 (OATP1B1) substrate
Remark
ATC code: C10AA07
Chemical structure group: DG00357
Product (DG00357): D01915<JP/US>
Product (mixture): D11520<JP>
Efficacy
Antihyperlipidemic, HMG-CoA reductase inhibitor
Target
HMGCR [HSA:3156] [KO:K00021]
  Pathway
hsa00900  Terpenoid backbone biosynthesis
Metabolism
Transporter: SLCO1B1 [HSA:10599], ABCG2 [HSA:9429]
Interaction
Structure map
map07024  HMG-CoA reductase inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C10 LIPID MODIFYING AGENTS
   C10A LIPID MODIFYING AGENTS, PLAIN
    C10AA HMG CoA reductase inhibitors
     C10AA07 Rosuvastatin
      D08492  Rosuvastatin (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HMGCR
     D08492  Rosuvastatin (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D08492
Other DBs
CAS: 287714-41-4
PubChem: 96025178
ChEBI: 38545
ChEMBL: CHEMBL1496
DrugBank: DB01098
LigandBox: D08492
LinkDB
KCF data

ATOM        33
            1   C8y C    24.1500  -19.4600
            2   N5x N    24.1500  -20.8600
            3   C8y C    25.3400  -21.5600
            4   N5x N    26.6000  -20.8600
            5   C8y C    26.6000  -19.4600
            6   C8y C    25.3400  -18.7600
            7   C1c C    27.7900  -18.7600
            8   C1a C    28.9800  -19.4600
            9   C1a C    27.7900  -17.3600
            10  C2b C    25.3400  -17.3600
            11  C2b C    26.6000  -16.6600
            12  C1c C    26.6000  -15.2600
            13  O1a O    27.7900  -14.5600
            14  C1b C    25.3400  -14.5600
            15  C1c C    25.3400  -13.1600
            16  O1a O    24.1500  -12.4600
            17  C1b C    26.6000  -12.4600
            18  C6a C    28.0000  -12.4600
            19  O6a O    28.7000  -11.2700
            20  O6a O    28.7000  -13.6500
            21  N1c N    25.3400  -22.9600
            22  S4a S    26.6000  -23.6600
            23  C1a C    24.1500  -23.6600
            24  C1a C    27.7900  -22.9600
            25  O3c O    25.6200  -24.6400
            26  O3c O    27.5800  -24.6400
            27  C8y C    22.9600  -18.7600
            28  C8x C    22.9600  -17.3600
            29  C8x C    21.7000  -16.6600
            30  C8y C    20.5100  -17.3600
            31  C8x C    20.5100  -18.7600
            32  C8x C    21.7000  -19.4600
            33  X   F    19.3200  -16.6600
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    6  10 1
            11   10  11 2
            12   12  11 1 #Down
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1 #Up
            17   15  17 1
            18   17  18 1
            19   18  19 2
            20   18  20 1
            21    3  21 1
            22   21  22 1
            23   21  23 1
            24   22  24 1
            25   22  25 2
            26   22  26 2
            27    1  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   27  32 1
            34   30  33 1

» Japanese version   » Back

KEGG   COMPOUND: C00366
Entry
C00366                      Compound                               

Name
Urate;
Uric acid
Formula
C5H4N4O3
Exact mass
168.0283
Mol weight
168.1103
Structure
Reaction
Pathway
map00230  Purine metabolism
map01100  Metabolic pathways
map01120  Microbial metabolism in diverse environments
map04976  Bile secretion
Module
M00546  Purine degradation, xanthine => urea
Enzyme
1.7.3.3         1.14.11.48      1.14.13.113     1.17.1.4        
1.17.3.2        2.4.2.16        3.5.4.32
Other DBs
CAS: 69-93-2
PubChem: 3657
ChEBI: 17775
ChEMBL: CHEMBL792
KNApSAcK: C00007301
PDB-CCD: 8HX[PDBj] URC[PDBj]
3DMET: B00094
NIKKAJI: J2.372H
LinkDB
KCF data

ATOM        12
            1   C8y C    24.1500  -16.1000
            2   C8y C    24.1500  -17.5000
            3   C8y C    25.4100  -15.4000
            4   N4x N    22.8900  -15.6800
            5   N4x N    25.4100  -18.2000
            6   N4x N    22.8900  -17.9200
            7   N4x N    26.6000  -16.1000
            8   O5x O    25.4100  -14.0000
            9   C8y C    22.0500  -16.8000
            10  C8y C    26.6000  -17.4300
            11  O5x O    27.8600  -18.1300
            12  O5x O    20.6500  -16.8000
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10   10  11 2
            11    6   9 1
            12    7  10 1
            13    9  12 2

» Japanese version

KEGG   COMPOUND: C07184
Entry
C07184                      Compound                               

Name
Valacyclovir;
Valacyclovir hydrochloride;
BW 256U87
Formula
C13H20N6O4. HCl
Exact mass
360.1313
Mol weight
360.7966
Structure
Remark
Same as: D00398
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AB Nucleosides and nucleotides excl. reverse transcriptase inhibitors
     J05AB11 Valaciclovir
      D00398  Valacyclovir hydrochloride (USP) <JP/US>
USP drug classification [BR:br08302]
 Antivirals
  Antiherpetic Agents
   Valacyclovir
    D00398  Valacyclovir hydrochloride (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D00398  Valacyclovir hydrochloride (USP); Valaciclovir hydrochloride (JP17)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00398  Valaciclovir hydrochloride
  D00398  Valaciclovir hydrochloride tablets
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D00398
Other DBs
CAS: 124832-27-5
PubChem: 9393
ChEBI: 9919
ChEMBL: CHEMBL1201110
NIKKAJI: J1.402.670C
LinkDB
KCF data

ATOM        24
            1   X   Cl   32.4800  -15.4700
            2   N4y N    24.9200  -17.2200
            3   C8y C    26.1800  -16.7300
            4   C8y C    26.1800  -15.3300
            5   N5x N    24.8500  -14.9100
            6   C8x C    24.0800  -16.1000
            7   N5x N    27.4400  -17.4300
            8   C8y C    28.6300  -16.7300
            9   N4x N    28.6300  -15.3300
            10  C8y C    27.3700  -14.5600
            11  O5x O    27.3700  -13.1600
            12  N1a N    29.8900  -17.3600
            13  C1b C    24.9200  -18.6200
            14  O2a O    23.6600  -19.3200
            15  C1b C    22.4700  -18.6200
            16  C1b C    21.2800  -19.3200
            17  O7a O    20.0900  -18.6200
            18  C7a C    18.8300  -19.2500
            19  C1c C    17.6400  -18.6200
            20  C1c C    16.4500  -19.2500
            21  C1a C    15.2600  -18.5500
            22  C1a C    16.4500  -20.7200
            23  O6a O    18.8300  -20.7200
            24  N1a N    17.6400  -17.2200
BOND        24
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     2   6 1
            6     3   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10    4  10 1
            11   10  11 2
            12    8  12 1
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   20  22 1
            23   18  23 2
            24   19  24 1 #Down

» Japanese version

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