KEGG   COMPOUND: C07512
Entry
C07512                      Compound                               

Name
Tetraethylammonium
Formula
C8H20N
Exact mass
130.1596
Mol weight
130.2511
Structure
Pathway
map04976  Bile secretion
Other DBs
CAS: 66-40-0
PubChem: 9715
ChEBI: 44296
ChEMBL: CHEMBL9324
PDB-CCD: NET[PDBj]
NIKKAJI: J91.253K
LinkDB
KCF data

ATOM        9
            1   N1d N    28.8400  -16.9458 #+
            2   C1b C    27.6233  -16.2380
            3   C1b C    28.8400  -18.3498
            4   C1b C    28.8283  -15.5945
            5   C1b C    30.0861  -17.6011
            6   C1a C    26.4006  -16.9458
            7   C1a C    27.6233  -19.0518
            8   C1a C    30.0450  -14.8867
            9   C1a C    31.2737  -16.8523
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1

» Japanese version

KEGG   COMPOUND: C11310
Entry
C11310                      Compound                               

Name
1-Methyl-4-phenylpyridinium;
N-Methyl-4-phenylpyridine;
Cyperquat
Formula
C12H12N
Exact mass
170.097
Mol weight
170.2304
Structure
Pathway
map04976  Bile secretion
map05012  Parkinson disease
map05022  Pathways of neurodegeneration - multiple diseases
Other DBs
CAS: 48134-75-4
PubChem: 13485
ChEBI: 641
ChEMBL: CHEMBL311617
NIKKAJI: J21.572D
LinkDB
KCF data

ATOM        13
            1   C8x C    21.2666  -17.1387
            2   C8x C    21.2666  -18.5385
            3   C8x C    22.4825  -19.2419
            4   C8x C    23.6916  -18.5385
            5   C8y C    23.6916  -17.1387
            6   C8x C    22.4825  -16.4424
            7   C8y C    24.9052  -16.4434
            8   C8x C    26.1157  -17.1422
            9   C8x C    27.3295  -16.4467
            10  N5y N    27.3305  -15.0469 #+
            11  C8x C    26.1179  -14.3427
            12  C8x C    24.9042  -15.0453
            13  C1a C    28.8943  -14.0645
BOND        14
            1     5   7 1
            2     1   2 2
            3     2   3 1
            4     3   4 2
            5     4   5 1
            6     5   6 2
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12   7 1
            13    6   1 1
            14   10  13 1

» Japanese version

KEGG   COMPOUND: C01996
Entry
C01996                      Compound                               

Name
Acetylcholine;
O-Acetylcholine
Formula
C7H16NO2
Exact mass
146.1181
Mol weight
146.2074
Structure
Remark
ATC code: S01EB09
Drug group: DG01133
Reaction
Pathway
map00564  Glycerophospholipid metabolism
map04024  cAMP signaling pathway
map04080  Neuroactive ligand-receptor interaction
map04721  Synaptic vesicle cycle
map04725  Cholinergic synapse
map04742  Taste transduction
map04810  Regulation of actin cytoskeleton
map04911  Insulin secretion
map04970  Salivary secretion
map04971  Gastric acid secretion
map04972  Pancreatic secretion
map04976  Bile secretion
map05022  Pathways of neurodegeneration - multiple diseases
map05033  Nicotine addiction
Enzyme
2.3.1.6         3.1.1.7         3.1.1.8
Brite
Compounds with biological roles [BR:br08001]
 Hormones and transmitters
  Neurotransmitters
   Acetylcholine
    C01996  Acetylcholine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01E ANTIGLAUCOMA PREPARATIONS AND MIOTICS
    S01EB Parasympathomimetics
     S01EB09 Acetylcholine
      C01996  Acetylcholine
Other DBs
CAS: 51-84-3
PubChem: 5093
ChEBI: 15355
ChEMBL: CHEMBL667
PDB-CCD: ACH[PDBj]
3DMET: B00379
NIKKAJI: J4.127K
LinkDB
KCF data

ATOM        10
            1   N1d N    22.3189  -15.4000 #+
            2   C1b C    23.5027  -16.0881
            3   C1a C    21.5840  -16.7355
            4   C1a C    21.6365  -14.0646
            5   C1a C    20.9542  -15.4000
            6   C1b C    24.6866  -15.4000
            7   O7a O    25.8704  -16.0881
            8   C7a C    27.0543  -15.4000
            9   C1a C    28.2382  -16.0881
            10  O6a O    27.0543  -14.0353
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2

» Japanese version

KEGG   COMPOUND: C06810
Entry
C06810                      Compound                               

Name
Aciclovir;
Acyclovir
Formula
C8H11N5O3
Exact mass
225.0862
Mol weight
225.2046
Structure
Remark
Same as: D00222
Pathway
map04976  Bile secretion
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C06810  Acyclovir
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D06 ANTIBIOTICS AND CHEMOTHERAPEUTICS FOR DERMATOLOGICAL USE
   D06B CHEMOTHERAPEUTICS FOR TOPICAL USE
    D06BB Antivirals
     D06BB03 Aciclovir
      D00222  Acyclovir (USP) <JP/US>
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AB Nucleosides and nucleotides excl. reverse transcriptase inhibitors
     J05AB01 Aciclovir
      D00222  Acyclovir (USP) <JP/US>
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AD Antivirals
     S01AD03 Aciclovir
      D00222  Acyclovir (USP) <JP/US>
USP drug classification [BR:br08302]
 Antivirals
  Antiherpetic Agents
   Acyclovir
    D00222  Acyclovir (USP)
 Dermatological Agents
  Topical Anti-infectives
   Antivirals, dermatological
    Acyclovir
     D00222  Acyclovir (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  13  Agents affecting sensory organs
   131  Ophthalmic agents
    1319  Others
     D00222  Acyclovir (USP); Aciclovir (JP17/INN)
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D00222  Acyclovir (USP); Aciclovir (JP17/INN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for integumentary system
  91 Antivirals
   D00222  Acyclovir (USP)
Risk category of Japanese OTC drugs [BR:br08312]
 First-class OTC drugs
  Inorganic and organic chemicals
   Aciclovir
    D00222  Acyclovir (USP)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00222  Aciclovir
  D00222  Aciclovir tablets
  D00222  Aciclovir granules
  D00222  Aciclovir syrup
  D00222  Aciclovir for syrup
  D00222  Aciclovir injection
  D00222  Aciclovir for injection
  D00222  Aciclovir ophthalmic oinment
  D00222  Aciclovir ointment
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D00222
Prodrugs [br08324.html]
 D00222
Rx-to-OTC switch list in Japan [br08314.html]
 D00222
Other DBs
CAS: 59277-89-3
PubChem: 9029
ChEBI: 2453
ChEMBL: CHEMBL184
PDB-CCD: AC2[PDBj]
NIKKAJI: J11.247J
LinkDB
KCF data

ATOM        16
            1   N4y N    23.8700  -17.9200
            2   C8y C    25.1300  -17.4300
            3   C8y C    25.1300  -16.0300
            4   N5x N    23.8000  -15.6800
            5   C8x C    23.0300  -16.8000
            6   N5x N    26.3900  -18.1300
            7   C8y C    27.5800  -17.4300
            8   N4x N    27.5800  -16.0300
            9   C8y C    26.3200  -15.3300
            10  O5x O    26.3200  -13.9300
            11  N1a N    28.8400  -18.0600
            12  C1b C    23.8700  -19.3200
            13  O2a O    22.6100  -20.0200
            14  C1b C    21.4200  -19.3200
            15  C1b C    20.1600  -20.0200
            16  O1a O    18.9700  -19.3200
BOND        17
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    3   9 1
            11    9  10 2
            12    7  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1

» 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: C00114
Entry
C00114                      Compound                               

Name
Choline;
Bilineurine
Formula
C5H14NO
Exact mass
104.1075
Mol weight
104.1708
Structure
Remark
Same as: D07690
Reaction
Pathway
map00260  Glycine, serine and threonine metabolism
map00564  Glycerophospholipid metabolism
map01100  Metabolic pathways
map02010  ABC transporters
map04725  Cholinergic synapse
map04976  Bile secretion
map05231  Choline metabolism in cancer
Module
M00090  Phosphatidylcholine (PC) biosynthesis, choline => PC
M00555  Betaine biosynthesis, choline => betaine
Enzyme
1.1.1.1         1.1.3.17        1.1.99.1        1.14.15.7       
2.3.1.6         2.3.1.91        2.6.-.-         2.7.1.32        
2.7.8.24        2.8.2.6         3.1.1.7         3.1.1.8         
3.1.1.49        3.1.3.75        3.1.4.2         3.1.4.4         
3.1.4.41        3.1.4.46        3.1.6.6         4.3.99.4
Brite
Pesticides [BR:br08007]
 Pesticides
  Plant growth regulators
   Others
    C00114  Choline
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Choline
    C00114  Choline
Other DBs
CAS: 62-49-7
PubChem: 3414
ChEBI: 15354
ChEMBL: CHEMBL920
KNApSAcK: C00007298
PDB-CCD: CHT[PDBj]
3DMET: B00031
NIKKAJI: J4.822D
LinkDB
KCF data

ATOM        7
            1   C1a C     6.1600  -12.6700
            2   N1d N     7.3724  -11.9700 #+
            3   C1b C     8.5849  -12.6700
            4   C1b C     9.7973  -11.9700
            5   O1a O    11.0097  -12.6700
            6   C1a C     7.3724  -10.5702
            7   C1a C     7.3724  -13.3700
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     2   7 1

» Japanese version

KEGG   COMPOUND: C03758
Entry
C03758                      Compound                               

Name
Dopamine;
4-(2-Aminoethyl)-1,2-benzenediol;
4-(2-Aminoethyl)benzene-1,2-diol;
3,4-Dihydroxyphenethylamine;
2-(3,4-Dihydroxyphenyl)ethylamine
Formula
C8H11NO2
Exact mass
153.079
Mol weight
153.1784
Structure
Remark
Same as: D07870
Reaction
Pathway
map00350  Tyrosine metabolism
map00950  Isoquinoline alkaloid biosynthesis
map00965  Betalain biosynthesis
map01060  Biosynthesis of plant secondary metabolites
map01063  Biosynthesis of alkaloids derived from shikimate pathway
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map04024  cAMP signaling pathway
map04080  Neuroactive ligand-receptor interaction
map04540  Gap junction
map04721  Synaptic vesicle cycle
map04728  Dopaminergic synapse
map04917  Prolactin signaling pathway
map04976  Bile secretion
map05012  Parkinson disease
map05030  Cocaine addiction
map05031  Amphetamine addiction
map05032  Morphine addiction
map05034  Alcoholism
Module
M00042  Catecholamine biosynthesis, tyrosine => dopamine => noradrenaline => adrenaline
Enzyme
1.4.3.4         1.4.3.21        1.4.9.2         1.10.3.-        
1.14.13.-       1.14.17.1       1.14.18.1       2.1.1.6         
4.1.1.25        4.1.1.28        4.2.1.78        4.3.3.3         
4.3.3.4
Brite
Compounds with biological roles [BR:br08001]
 Peptides
  Amines
   Biogenic amines
    C03758  Dopamine
 Hormones and transmitters
  Other hormones
   Dopamine
    C03758  Dopamine
  Neurotransmitters
   Biogenic amines
    C03758  Dopamine
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from tyrosine
   Tyramine derivatives
    C03758  Dopamine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01C CARDIAC STIMULANTS EXCL. CARDIAC GLYCOSIDES
    C01CA Adrenergic and dopaminergic agents
     C01CA04 Dopamine
      D07870  Dopamine (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD
     D07870  Dopamine (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07870
 Drug transporters
  D07870
Prodrugs [br08324.html]
 D07870
Other DBs
CAS: 51-61-6
PubChem: 6517
ChEBI: 18243
ChEMBL: CHEMBL59
KNApSAcK: C00001408
PDB-CCD: LDP[PDBj]
3DMET: B00634
NIKKAJI: J4.120C
LinkDB
KCF data

ATOM        11
            1   C8y C    25.9700  -18.5500
            2   C8x C    24.7800  -17.8500
            3   C8x C    25.9700  -19.9500
            4   C1b C    27.2300  -17.8500
            5   C8y C    23.5900  -18.5500
            6   C8x C    24.7800  -20.6500
            7   C1b C    28.4200  -18.5500
            8   C8y C    23.5900  -19.9500
            9   O1a O    22.4000  -17.8500
            10  N1a N    29.6100  -17.8500
            11  O1a O    22.4000  -20.5800
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    6   8 2

» 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   DRUG: Ganciclovir
Entry
D00333                      Drug                                   

Name
Ganciclovir (JAN/USP/INN);
Cytovene (TN);
Vitrasert (TN);
Zirgan (TN)
Product
Formula
C9H13N5O4
Exact mass
255.0968
Mol weight
255.2306
Structure
Simcomp
Class
Antiviral
 DG02840  Herpesvirus DNA polymerase inhibitor
 DG01937  Anti-cytomegalovirus agent
Remark
Same as: C07019
Therapeutic category: 6250
ATC code: J05AB06 S01AD09
Chemical structure group: DG00646
Product (DG00646): D00333<JP/US> D04301<US>
Efficacy
Antiviral, DNA polymerase inhibitor
  Disease
CMV retinitis, Prevention of CMV disease [DS:H00368]
Acute herpetic keratitis [DS:H00365]
Target
Herpesvirus DNA polymerase [KO:K18964]
Interaction
Structure map
map07044  Antiviral agents
Other map
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
     J05AB06 Ganciclovir
      D00333  Ganciclovir (JAN/USP/INN) <JP/US>
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AD Antivirals
     S01AD09 Ganciclovir
      D00333  Ganciclovir (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-cytomegalovirus (CMV) Agents
   Ganciclovir
    D00333  Ganciclovir (JAN/USP/INN)
 Ophthalmic Agents
  Ophthalmic Anti-Infectives
   Antiviral, Ophthalmic
    Ganciclovir
     D00333  Ganciclovir (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D00333  Ganciclovir (JAN/USP/INN)
Prodrugs [br08324.html]
 D00333
Other DBs
CAS: 82410-32-0
PubChem: 7847399
ChEBI: 465284
ChEMBL: CHEMBL182
DrugBank: DB01004
PDB-CCD: GA2[PDBj]
LigandBox: D00333
NIKKAJI: J22.096E
LinkDB
KCF data

ATOM        18
            1   N4y N    23.5894  -15.7792
            2   C8y C    24.8354  -15.3006
            3   C8y C    24.8570  -13.9009
            4   N5x N    23.5108  -13.5146
            5   C8x C    22.7274  -14.6754
            6   N5x N    26.2117  -15.9583
            7   C8y C    27.3295  -15.2166
            8   N4x N    27.2810  -13.8170
            9   C8y C    26.0446  -13.1592
            10  O5x O    26.0667  -11.7758
            11  N1a N    28.5757  -15.8792
            12  C1b C    23.5894  -17.1792
            13  O2a O    22.3901  -17.8713
            14  C1c C    21.1762  -17.1701
            15  C1b C    19.9977  -17.8502
            16  C1b C    21.1759  -15.7504
            17  O1a O    19.9890  -15.0651
            18  O1a O    18.8022  -17.1595
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    3   9 1
            11    9  10 2
            12    7  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   15  18 1

» Japanese version   » Back

KEGG   COMPOUND: C07065
Entry
C07065                      Compound                               

Name
Lamivudine;
3TC;
2',3'-Dideoxy-3'-thiacytidine
Formula
C8H11N3O3S
Exact mass
229.0521
Mol weight
229.2562
Structure
Remark
Same as: D00353
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
    J05AF Nucleoside and nucleotide reverse transcriptase inhibitors
     J05AF05 Lamivudine
      D00353  Lamivudine (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-hepatitis B (HBV) Agents
   Lamivudine
    D00353  Lamivudine (JAN/USP/INN)
  Anti-HIV Agents, Nucleoside and Nucleotide Reverse Transcriptase Inhibitors (NRTI)
   Lamivudine
    D00353  Lamivudine (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D00353  Lamivudine (JAN/USP/INN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00353
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D00353
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D00353
Other DBs
CAS: 134678-17-4
PubChem: 9277
ChEBI: 63577
ChEMBL: CHEMBL141
PDB-CCD: 3TC[PDBj]
NIKKAJI: J457.051K
LinkDB
KCF data

ATOM        15
            1   C1y C    43.8423  -23.2523
            2   N4y N    45.2275  -22.5597
            3   O2x O    42.7341  -22.4211
            4   C1x C    43.4267  -24.5682
            5   C8y C    46.4049  -21.8671
            6   C8x C    43.9808  -21.9363
            7   C1y C    41.6260  -23.2523
            8   S2x S    42.0415  -24.5682
            9   N5x N    46.4049  -20.4126
            10  O5x O    47.5823  -22.4904
            11  C8x C    43.9808  -20.5511
            12  C1b C    40.4486  -22.6289
            13  C8y C    45.1582  -19.8585
            14  O1a O    39.1326  -23.4600
            15  N1a N    45.1582  -18.4734
BOND        16
            1     1   2 1 #Down
            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    9  13 2
            13   12  14 1
            14   13  15 1
            15    7   8 1
            16   11  13 1

» Japanese version

KEGG   COMPOUND: C07151
Entry
C07151                      Compound                               

Name
Metformin
Formula
C4H11N5
Exact mass
129.1014
Mol weight
129.1636
Structure
Remark
Same as: D04966
Pathway
map04152  AMPK signaling pathway
map04211  Longevity regulating pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A10 DRUGS USED IN DIABETES
   A10B BLOOD GLUCOSE LOWERING DRUGS, EXCL. INSULINS
    A10BA Biguanides
     A10BA02 Metformin
      D04966  Metformin (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   CAMK group
    AMPK (PRKAA)
     D04966  Metformin (USAN/INN)
Other DBs
CAS: 657-24-9
PubChem: 9360
ChEBI: 6801
ChEMBL: CHEMBL1431
PDB-CCD: MF8[PDBj]
NIKKAJI: J9.463C
LinkDB
KCF data

ATOM        9
            1   C2c C    26.2960  -19.4016
            2   N1b N    25.0898  -18.7081
            3   N1c N    27.5139  -18.7081
            4   N2a N    26.2960  -20.8058
            5   C2c C    23.8721  -19.4016
            6   C1a C    28.7260  -19.4016
            7   C1a C    27.5139  -17.3038
            8   N1a N    22.6600  -18.7081
            9   N2a N    23.8721  -20.8058
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2

» Japanese version

KEGG   COMPOUND: C02918
Entry
C02918                      Compound                               

Name
1-Methylnicotinamide;
N(1)-Methylnicotinamide
Formula
C7H9N2O
Exact mass
137.0715
Mol weight
137.1592
Structure
Reaction
Pathway
map00760  Nicotinate and nicotinamide metabolism
map01100  Metabolic pathways
map04976  Bile secretion
Enzyme
1.2.3.1         2.1.1.1
Other DBs
CAS: 3106-60-3
PubChem: 5841
ChEBI: 16797
ChEMBL: CHEMBL71733
PDB-CCD: 8GC[PDBj]
3DMET: B00512
NIKKAJI: J66.624F
LinkDB
KCF data

ATOM        10
            1   C8y C    26.4823  -15.3256
            2   C8x C    26.4823  -16.7332
            3   C8x C    25.2609  -14.6276
            4   C5a C    27.6804  -14.6219
            5   N5y N    25.2609  -17.4486 #+
            6   C8x C    24.0509  -15.3256
            7   N1a N    28.8961  -15.3197
            8   O5a O    27.6747  -13.2316
            9   C8x C    24.0509  -16.7332
            10  C1a C    25.2609  -18.8272
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6   9 1

» Japanese version

KEGG   COMPOUND: C06526
Entry
C06526                      Compound                               

Name
Quinine;
(-)-Quinine
Formula
C20H24N2O2
Exact mass
324.1838
Mol weight
324.4168
Structure
Remark
Same as: D08460
Reaction
Pathway
map01063  Biosynthesis of alkaloids derived from shikimate pathway
map04742  Taste transduction
map04976  Bile secretion
Enzyme
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 P ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
  P01 ANTIPROTOZOALS
   P01B ANTIMALARIALS
    P01BC Methanolquinolines
     P01BC01 Quinine
      D08460  Quinine (BAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08460
 Drug transporters
  D08460
Other DBs
CAS: 130-95-0
PubChem: 8757
ChEBI: 15854
ChEMBL: CHEMBL170 CHEMBL387326
KNApSAcK: C00002193
PDB-CCD: QI9[PDBj]
3DMET: B02051
NIKKAJI: J5.555G
LinkDB
KCF data

ATOM        24
            1   C8y C    25.2138  -26.7819
            2   C8y C    26.4311  -26.0855
            3   C8y C    25.2078  -28.1809
            4   C8x C    24.0081  -26.0795
            5   C1c C    26.4370  -24.6865
            6   C8x C    27.6427  -26.7878
            7   C8x C    24.0081  -28.8831
            8   N5x N    26.4194  -28.8831
            9   C8y C    22.7906  -26.7819
            10  C1y C    27.6544  -23.9901
            11  O1a O    25.2255  -23.9784
            12  C8x C    27.6369  -28.1924
            13  C8x C    22.7906  -28.1809
            14  O2a O    21.5790  -26.0795
            15  N1y N    29.0885  -23.1180
            16  C1x C    26.9229  -22.9540
            17  C1a C    21.5790  -24.6807
            18  C1x C    29.0885  -21.8830
            19  C1x C    30.5868  -23.9198
            20  C1y C    28.3333  -22.1170
            21  C1y C    28.3393  -21.1280
            22  C1x C    29.8903  -22.8136
            23  C2b C    27.8124  -19.8286
            24  C2a C    28.6728  -18.7222
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 1
            26   20  21 1
            27   20  22 1

» Japanese version

KEGG   DRUG: Ranitidine
Entry
D00422                      Drug                                   

Name
Ranitidine (USAN/INN);
Ranitidine (TN)
Formula
C13H22N4O3S
Exact mass
314.1413
Mol weight
314.4038
Structure
Simcomp
Class
Gastrointestinal agent
 DG01481  Histamine receptor H2 antagonist
 DG01975  Agents for peptic ulcer
  DG01481  Histamine receptor H2 antagonist
Metabolizing enzyme inhibitor
 DG01645  CYP2D6 inhibitor
 DG02852  CYP3A inhibitor
Transporter substrate
 DG02854  SLC22A2 (OCT2) substrate
Transporter inhibitor
 DG02863  SLC22A2 (OCT2) inhibitor
Remark
ATC code: A02BA02
Chemical structure group: DG00018
Product (DG00018): D00673<JP/US>
Efficacy
Anti-ulcerative, H2 receptor antagonist
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]
Interaction
CYP inhibition: CYP2D6 [HSA:1565], CYP3A [HSA:1576 1577 1551]
Transporter inhibition: SLC22A2 [HSA:6582]
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
     A02BA02 Ranitidine
      D00422  Ranitidine (USAN/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 First-class OTC drugs
  Inorganic and organic chemicals
   Ranitidine
    D00422  Ranitidine (USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    HRH2
     D00422  Ranitidine (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00422
 Drug transporters
  D00422
Rx-to-OTC switch list in the USA [br08315.html]
 D00422
Other DBs
CAS: 66357-35-5
PubChem: 7847488
ChEBI: 8776
ChEMBL: CHEMBL512
DrugBank: DB00863
LigandBox: D00422
NIKKAJI: J19.096I
LinkDB
KCF data

ATOM        21
            1   C8y C    19.0765  -23.1392
            2   O2x O    20.1949  -23.9781
            3   C8x C    19.4959  -21.8111
            4   C1b C    17.8182  -23.8382
            5   C8y C    21.3133  -23.1392
            6   C8x C    20.8939  -21.8111
            7   N1c N    16.6298  -23.1392
            8   C1b C    22.5017  -23.8382
            9   C1a C    15.4415  -23.8382
            10  C1a C    16.6298  -21.7412
            11  S2a S    23.6900  -23.1392
            12  C1b C    24.9482  -23.8382
            13  C1b C    26.1366  -23.1392
            14  N1b N    27.3249  -23.8382
            15  C2c C    28.5831  -23.1392
            16  C2b C    29.7715  -23.8382
            17  N1b N    28.5831  -21.7412
            18  N2b N    30.9599  -23.1392 #+
            19  C1a C    27.3249  -21.0422
            20  O3a O    30.9599  -21.7412 #-
            21  O3a O    32.2181  -23.8382
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21    5   6 2

» Japanese version   » Back

KEGG   COMPOUND: C00780
Entry
C00780                      Compound                               

Name
Serotonin;
3-(2-Aminoethyl)-1H-indol-5-ol;
5-Hydroxytryptamine;
Enteramine
Formula
C10H12N2O
Exact mass
176.095
Mol weight
176.2151
Structure
Reaction
Pathway
map00380  Tryptophan metabolism
map01063  Biosynthesis of alkaloids derived from shikimate pathway
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map04024  cAMP signaling pathway
map04080  Neuroactive ligand-receptor interaction
map04361  Axon regeneration
map04540  Gap junction
map04721  Synaptic vesicle cycle
map04726  Serotonergic synapse
map04742  Taste transduction
map04750  Inflammatory mediator regulation of TRP channels
map04976  Bile secretion
map07211  Serotonin receptor agonists/antagonists
Module
M00037  Melatonin biosynthesis, animals, tryptophan => serotonin => melatonin
M00936  Melatonin biosynthesis, plants, tryptophan => serotonin => melatonin
Enzyme
1.4.3.4         1.13.11.52      1.14.-.-        2.1.1.49        
2.1.1.-         2.3.1.87        4.1.1.28
Brite
Compounds with biological roles [BR:br08001]
 Peptides
  Amines
   Biogenic amines
    C00780  Serotonin
 Hormones and transmitters
  Neurotransmitters
   Biogenic amines
    C00780  Serotonin
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from tryptophan and anthranilic acid
   Indole alkaloids
    C00780  Serotonin
Other DBs
CAS: 50-67-9
PubChem: 4041
ChEBI: 28790
ChEMBL: CHEMBL39
KNApSAcK: C00001429
PDB-CCD: SRO[PDBj]
3DMET: B00173
NIKKAJI: J4.107F
LinkDB
KCF data

ATOM        13
            1   C8y C    25.4100  -15.8900
            2   C8y C    25.4100  -14.4900
            3   C8y C    26.7400  -16.3100
            4   C8x C    24.1500  -16.5900
            5   N4x N    26.6700  -14.0700
            6   C8x C    24.1500  -13.7900
            7   C8x C    27.5100  -15.1900
            8   C8y C    22.9600  -15.8900
            9   C8x C    22.9600  -14.4900
            10  O1a O    21.7700  -16.6600
            11  C1b C    27.2300  -17.6400
            12  C1b C    28.5600  -17.9200
            13  N1a N    29.5400  -16.8000
BOND        14
            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     4   8 2
            8     6   9 2
            9     8  10 1
            10    5   7 1
            11    8   9 1
            12    3  11 1
            13   11  12 1
            14   12  13 1

» Japanese version

KEGG   COMPOUND: C00750
Entry
C00750                      Compound                               

Name
Spermine;
N,N'-Bis(3-aminopropyl)-1,4-butanediamine
Formula
C10H26N4
Exact mass
202.2157
Mol weight
202.3402
Structure
Reaction
Pathway
map00330  Arginine and proline metabolism
map00410  beta-Alanine metabolism
map00480  Glutathione metabolism
map00770  Pantothenate and CoA biosynthesis
map01100  Metabolic pathways
map01240  Biosynthesis of cofactors
map04976  Bile secretion
Module
M00913  Pantothenate biosynthesis, 2-oxoisovalerate/spermine => pantothenate
Enzyme
1.5.3.16        1.5.3.17        2.5.1.22        6.3.1.9
Other DBs
CAS: 71-44-3
PubChem: 4012
ChEBI: 15746
ChEMBL: CHEMBL23194
KNApSAcK: C00001432
PDB-CCD: SPK[PDBj] SPM[PDBj]
3DMET: B01325
NIKKAJI: J5.246I
LinkDB
KCF data

ATOM        14
            1   N1a N    20.5800  -17.0800
            2   C1b C    21.7924  -16.3800
            3   C1b C    23.0049  -17.0800
            4   C1b C    24.2173  -16.3800
            5   N1b N    25.4297  -17.0800
            6   C1b C    26.6422  -16.3800
            7   C1b C    27.8546  -17.0800
            8   C1b C    29.0670  -16.3800
            9   C1b C    30.2795  -17.0800
            10  N1b N    31.4919  -16.3800
            11  C1b C    32.7044  -17.0800
            12  C1b C    33.9168  -16.3800
            13  C1b C    35.1292  -17.0800
            14  N1a N    36.3417  -16.3800
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1

» Japanese version

KEGG   COMPOUND: C00315
Entry
C00315                      Compound                               

Name
Spermidine;
N-(3-Aminopropyl)-1,4-butane-diamine
Formula
C7H19N3
Exact mass
145.1579
Mol weight
145.2459
Structure
Reaction
Pathway
map00330  Arginine and proline metabolism
map00410  beta-Alanine metabolism
map00480  Glutathione metabolism
map00940  Phenylpropanoid biosynthesis
map01053  Biosynthesis of siderophore group nonribosomal peptides
map01100  Metabolic pathways
map02010  ABC transporters
map04976  Bile secretion
Module
M00133  Polyamine biosynthesis, arginine => agmatine => putrescine => spermidine
Enzyme
1.5.3.13        1.5.3.14        1.5.3.16        1.5.3.17        
1.5.99.6        2.3.1.248       2.3.1.249       2.5.1.16        
2.5.1.22        2.5.1.44        2.5.1.45        2.5.1.46        
2.5.1.79        2.5.1.128       3.5.1.48        3.5.1.78        
3.5.1.-         3.5.3.24        4.1.1.96        6.3.1.8         
6.3.1.9         6.3.2.-
Other DBs
CAS: 124-20-9
PubChem: 3609
ChEBI: 16610
ChEMBL: CHEMBL19612
KNApSAcK: C00001431
PDB-CCD: SPD[PDBj] SR0[PDBj]
3DMET: B01214
NIKKAJI: J10.054D
LinkDB
KCF data

ATOM        10
            1   C1b C    23.8990  -23.5201
            2   N1b N    25.1010  -22.8199
            3   C1b C    22.6854  -22.8199
            4   C1b C    26.3146  -23.5201
            5   C1b C    21.4717  -23.5201
            6   C1b C    27.5283  -22.8199
            7   C1b C    20.2581  -22.8199
            8   C1b C    28.7419  -23.5201
            9   N1a N    19.0445  -23.5201
            10  N1a N    29.9555  -22.8199
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1

» Japanese version

KEGG   COMPOUND: C07207
Entry
C07207                      Compound                               

Name
Zalcitabine;
2',3'-Dideoxycytidine
Formula
C9H13N3O3
Exact mass
211.0957
Mol weight
211.2178
Structure
Remark
Same as: D00412
Pathway
map04976  Bile secretion
Brite
Carcinogens [BR:br08008]
 Group 2B: Possibly carcinogenic to humans
  Compounds
   C07207  Zalcitabine
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
     J05AF03 Zalcitabine
      D00412  Zalcitabine (JAN/USP/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D00412
Other DBs
CAS: 7481-89-2
PubChem: 9416
ChEBI: 10101
ChEMBL: CHEMBL853
NIKKAJI: J277.119E
LinkDB
KCF data

ATOM        15
            1   C1x C    18.2047  -18.2743
            2   C1y C    18.6248  -16.9440
            3   O2x O    17.4345  -16.1038
            4   C1y C    16.3843  -16.9440
            5   C1x C    16.8044  -18.2743
            6   N4y N    19.8150  -16.1738
            7   C8y C    21.0053  -16.8740
            8   N5x N    22.2656  -16.1738
            9   C8y C    22.2656  -14.7735
            10  C8x C    21.0053  -14.0733
            11  C8x C    19.8150  -14.7735
            12  O5x O    21.0053  -18.2743
            13  N1a N    23.3859  -14.0733
            14  C1b C    15.1240  -16.2438
            15  O1a O    13.9337  -16.9440
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    7  12 2
            14    9  13 1
            15    4  14 1 #Up
            16   14  15 1

» Japanese version

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