KEGG   COMPOUND: C06804
Entry
C06804                      Compound                               

Name
Acetaminophen;
Paracetamol
Formula
C8H9NO2
Exact mass
151.0633
Mol weight
151.1626
Structure
Remark
Same as: D00217
Pathway
map04976  Bile secretion
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C06804  Paracetamol
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02B OTHER ANALGESICS AND ANTIPYRETICS
    N02BE Anilides
     N02BE01 Paracetamol
      D00217  Acetaminophen (JP17/USP) <JP/US>
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
    1141  Anilines
     D00217  Acetaminophen (JP17/USP); Paracetamol (INN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for nervous and sensory systems
  01 Cold remedy (oral use)
   D00217  Acetaminophen (JP17/USP)
  03 Antipyretic analgesic agents
   D00217  Acetaminophen (JP17/USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Acetaminophen
    D00217  Acetaminophen (JP17/USP)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS1 (COX1)
     D00217  Acetaminophen (JP17/USP) <JP/US>
    PTGS2 (COX2)
     D00217  Acetaminophen (JP17/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00217  Acetaminophen
Prodrugs [br08324.html]
 D00217
Rx-to-OTC switch list in the USA [br08315.html]
 D00217
Animal drugs in Japan [BR:br08331]
 91  Agents affecting nervous system
  913  Antipyretics, analgesics and antiinflammatory
   9139  Other antipyretics, analgesics and antiinflammatory
    C06804  Acetaminophen
Other DBs
CAS: 103-90-2
PubChem: 9023
ChEBI: 46195
ChEMBL: CHEMBL112
KNApSAcK: C00044491
PDB-CCD: TYL[PDBj]
NIKKAJI: J4.025H
LinkDB
KCF data

ATOM        11
            1   C8y C    21.1806  -16.6437
            2   C8x C    21.1806  -18.0466
            3   C8x C    19.9699  -15.9511
            4   N1b N    22.3914  -15.9511
            5   C8x C    19.9699  -18.7509
            6   C8x C    18.7534  -16.6437
            7   C5a C    23.6080  -16.6496
            8   C8y C    18.7534  -18.0466
            9   C1a C    24.8186  -15.9511
            10  O5a O    23.6020  -18.0466
            11  O1a O    17.5425  -18.7509
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     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 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: C03033
Entry
C03033                      Compound                               

Name
beta-D-Glucuronoside;
O-beta-D-Glucuronoside;
Glucuronide;
beta-D-Glucuronide
Formula
C6H9O7R
Structure
Comment
Generic compound in reaction hierarchy
Reaction
Pathway
map00040  Pentose and glucuronate interconversions
map00053  Ascorbate and aldarate metabolism
map01100  Metabolic pathways
map01240  Biosynthesis of cofactors
map04976  Bile secretion
Module
M00014  Glucuronate pathway (uronate pathway)
M00129  Ascorbate biosynthesis, animals, glucose-1P => ascorbate
Enzyme
2.4.1.17        3.2.1.31
Other DBs
PubChem: 5938
ChEBI: 15341
LIPIDMAPS: LMST05010004 LMST05010020 LMST05010055 LMST05010057 LMST05010058 LMST05010059 LMST05010060 LMST05010061 LMST05010062 LMST05010063 LMST05010064 LMST05010065 LMST05010066 LMST05010067 LMST05050028
LinkDB
KCF data

ATOM        14
            1   C1y C    25.2331  -15.4263
            2   O2x O    26.4423  -14.7252
            3   C1y C    25.2331  -16.8155
            4   C1y C    27.6643  -15.4198
            5   C1y C    26.4423  -17.5229
            6   O1a O    24.0304  -17.5229
            7   C1y C    27.6643  -16.8155
            8   O2a O    28.8799  -14.7252
            9   O1a O    26.4423  -18.9187
            10  O1a O    28.8799  -17.5229
            11  R   R    30.0891  -15.4263
            12  C6a C    23.9876  -14.7000
            13  O6a O    22.7751  -15.4000
            14  O6a O    23.9906  -13.3001
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     7  10 1 #Down
            10    8  11 1
            11    5   7 1
            12    1  12 1 #Up
            13   12  13 1
            14   12  14 2

» Japanese version

KEGG   COMPOUND: C11587
Entry
C11587                      Compound                               

Name
BQ 123;
Cyclo[D-trp-D-asp-L-pro-D-val-L-leu]
Formula
C31H42N6O7
Exact mass
610.3115
Mol weight
610.7012
Structure
Pathway
map04976  Bile secretion
Other DBs
CAS: 136553-81-6
PubChem: 13752
ChEBI: 2965
ChEMBL: CHEMBL314691
NIKKAJI: J449.797J
LinkDB
KCF data

ATOM        44
            1   C8y C    30.9816  -22.3827
            2   C8x C    29.8670  -23.1264
            3   N4x N    30.2240  -24.4831
            4   C8y C    31.5624  -24.4711
            5   C8y C    32.0292  -23.2149
            6   C8x C    33.3456  -22.9917
            7   C8x C    34.1987  -24.0189
            8   C8x C    33.7317  -25.2753
            9   C8x C    32.4155  -25.4985
            10  C1y C    29.8228  -20.3771
            11  N1x N    27.5096  -20.3651
            12  C1y C    26.3492  -21.0310
            13  C1b C    26.3450  -22.3683
            14  C5x C    25.1998  -20.3529
            15  O5x O    25.1954  -19.2451
            16  C5x C    28.6660  -21.0366
            17  O5x O    28.7325  -22.3739
            18  C6a C    25.1836  -23.0312
            19  N1x N    29.8148  -19.0333
            20  C5x C    30.9689  -18.3577
            21  O5x O    32.1310  -19.0193
            22  C1y C    30.9474  -17.0204
            23  C1b C    30.9811  -21.0454
            24  N1x N    25.1612  -16.3653
            25  C1y C    26.3161  -15.6899
            26  C5x C    27.4711  -16.3585
            27  O5x O    27.4374  -17.6958
            28  N1x N    28.6260  -15.6831
            29  C1c C    26.3132  -14.3526
            30  C1a C    27.4699  -13.6815
            31  C5x C    23.8171  -16.3921
            32  O5x O    23.1408  -15.2440
            33  C1a C    25.1536  -13.6865
            34  C1b C    32.0997  -16.3418
            35  C1c C    33.2636  -17.0006
            36  C1a C    34.4159  -16.3222
            37  C1a C    33.2749  -18.3379
            38  O6a O    24.0288  -22.3567
            39  O6a O    25.1769  -24.3684
            40  N1y N    23.8062  -20.3777
            41  C1y C    23.0653  -19.2194
            42  C1x C    21.7345  -19.5661
            43  C1x C    21.6533  -20.9387
            44  C1x C    22.9335  -21.4404
BOND        47
            1     2   3 1
            2    20  22 1
            3     5   1 1
            4    10  23 1 #Down
            5     4   3 1
            6     4   5 2
            7    11  12 1
            8    12  13 1 #Down
            9    25  26 1
            10   26  27 2
            11   26  28 1
            12   24  25 1
            13   12  14 1
            14   25  29 1 #Down
            15   14  15 2
            16   29  30 1
            17   14  40 1
            18   24  31 1
            19    5   6 1
            20   31  32 2
            21   28  22 1
            22   41  31 1
            23   11  16 1
            24   29  33 1
            25    6   7 2
            26   22  34 1 #Up
            27   16  17 2
            28   34  35 1
            29   16  10 1
            30   35  36 1
            31    7   8 1
            32   35  37 1
            33   13  18 1
            34   18  38 1
            35    8   9 2
            36   18  39 2
            37   10  19 1
            38    9   4 1
            39   19  20 1
            40    1   2 2
            41   20  21 2
            42   40  41 1
            43   41  42 1 #Up
            44   42  43 1
            45   43  44 1
            46   44  40 1
            47   23   1 1

» Japanese version

KEGG   COMPOUND: C05503
Entry
C05503                      Compound                               

Name
Estradiol-17beta 3-glucuronide;
17beta-Estradiol 3-(beta-D-glucuronide)
Formula
C24H32O8
Exact mass
448.2097
Mol weight
448.5061
Structure
Reaction
Pathway
map00140  Steroid hormone biosynthesis
map04976  Bile secretion
Enzyme
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C05503  17beta-Estradiol 3-(beta-D-glucuronide)
  ST05 Steroid conjugates
   ST0501 Glucuronides
    C05503  17beta-Estradiol 3-(beta-D-glucuronide)
Other DBs
PubChem: 7856
ChEBI: 36489
ChEMBL: CHEMBL2074591
LIPIDMAPS: LMST05010007
3DMET: B01867
NIKKAJI: J506.208J
LinkDB
KCF data

ATOM        32
            1   C1y C    32.9217  -16.0523
            2   C1y C    31.7129  -15.3339
            3   C1y C    34.1423  -15.3515
            4   C1x C    32.9217  -17.4539
            5   C8y C    30.4924  -16.0406
            6   C1x C    31.7246  -13.9383
            7   C1z C    34.1480  -13.9557
            8   C1x C    36.5540  -15.3166
            9   C1x C    31.7012  -18.1487
            10  C8y C    30.4866  -17.4422
            11  C8x C    29.2719  -15.3339
            12  C1x C    32.9509  -13.2434
            13  C1y C    35.3685  -13.2668
            14  C1a C    34.1423  -12.5543
            15  C1x C    36.5716  -13.9908
            16  C8x C    29.2719  -18.1430
            17  C8x C    28.0630  -16.0406
            18  O1a O    35.3628  -11.8593
            19  C8y C    28.0573  -17.4422
            20  O2a O    26.8310  -18.1430
            21  C1y C    25.7621  -18.8321
            22  O2x O    24.5359  -18.2012
            23  C1y C    25.7331  -20.1635
            24  C1y C    23.4846  -18.8962
            25  C1y C    24.6118  -20.8467
            26  O1a O    26.8718  -20.7883
            27  C1y C    23.4439  -20.2219
            28  C6a C    22.2642  -18.2713
            29  O1a O    24.6468  -22.1548
            30  O1a O    22.3284  -20.9051
            31  O6a O    22.2875  -16.9633
            32  O6a O    21.1429  -18.9604
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     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 1 #Up
            18   16  19 2
            19   19  20 1
            20   21  20 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 1 #Down
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 2
            32    7  12 1
            33    9  10 1
            34   13  15 1
            35   17  19 1
            36   25  27 1

» Japanese version

KEGG   COMPOUND: C07051
Entry
C07051                      Compound                               

Name
Indinavir
Formula
C36H47N5O4
Exact mass
613.3628
Mol weight
613.7895
Structure
Remark
ATC code: J05AE02
Drug group: DG00654
Pathway
map04976  Bile secretion
map07218  HIV protease inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AE Protease inhibitors
     J05AE02 Indinavir
      C07051  Indinavir
Other DBs
CAS: 150378-17-9
PubChem: 9263
ChEBI: 44032
ChEMBL: CHEMBL115
PDB-CCD: MK1[PDBj]
NIKKAJI: J566.361J
LinkDB
KCF data

ATOM        45
            1   C8y C    31.2276  -17.0216
            2   C1y C    30.1791  -16.0837
            3   C8y C    32.4451  -16.3109
            4   C8x C    31.2334  -18.4254
            5   C1y C    30.7499  -14.8022
            6   N1b N    29.0083  -16.8234
            7   C1x C    32.1479  -14.9419
            8   C8x C    33.6566  -17.0216
            9   C8x C    32.4451  -19.1187
            10  O1a O    30.0392  -13.5905
            11  C5a C    27.6742  -16.0371
            12  C8x C    33.6626  -18.4196
            13  C1c C    26.4627  -16.7420
            14  O5a O    27.6742  -14.6390
            15  C1b C    26.4627  -18.1458
            16  C1b C    25.2452  -16.0371
            17  C8y C    27.6742  -18.8389
            18  C1c C    24.0337  -16.7420
            19  C8x C    27.6685  -20.2370
            20  C8x C    28.8743  -18.1399
            21  C1b C    22.8162  -16.0430
            22  O1a O    24.0337  -18.1458
            23  C8x C    28.8800  -20.9419
            24  C8x C    30.0918  -18.8389
            25  N1y N    21.6045  -16.7478
            26  C8x C    30.0918  -20.2370
            27  C1y C    20.3929  -16.0430
            28  C1x C    21.6045  -18.1458
            29  C1x C    19.1871  -16.7478
            30  C5a C    20.3870  -14.4349
            31  C1x C    20.3929  -18.8448
            32  N1y N    19.1929  -18.1458
            33  N1b N    19.1812  -13.7359
            34  O5a O    21.6045  -13.7359
            35  C1b C    17.9813  -18.8448
            36  C1d C    17.9697  -14.4349
            37  C8y C    16.7639  -18.1458
            38  C1a C    16.6823  -15.1980
            39  C1a C    18.5988  -15.4776
            40  C1a C    17.3173  -13.2758
            41  C8x C    16.7639  -16.7478
            42  C8x C    15.5581  -18.8448
            43  C8x C    15.5581  -16.0430
            44  N5x N    14.3406  -18.1458
            45  C8x C    14.3406  -16.7478
BOND        49
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Down
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Down
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45    5   7 1
            46    9  12 1
            47   24  26 1
            48   31  32 1
            49   44  45 2

» Japanese version

KEGG   COMPOUND: C02166
Entry
C02166                      Compound                               

Name
Leukotriene C4;
LTC4
Formula
C30H47N3O9S
Exact mass
625.3033
Mol weight
625.7739
Structure
Reaction
Pathway
map00590  Arachidonic acid metabolism
map01100  Metabolic pathways
map04080  Neuroactive ligand-receptor interaction
map04664  Fc epsilon RI signaling pathway
map04726  Serotonergic synapse
map04976  Bile secretion
map05310  Asthma
Enzyme
2.3.2.2         3.4.19.14       4.4.1.20
Brite
Compounds with biological roles [BR:br08001]
 Lipids
  Eicosanoids
   Leukotrienes
    C02166  Leukotriene C4
Lipids [BR:br08002]
 FA  Fatty acyls
  FA03 Eicosanoids
   FA0302 Leukotrienes
    C02166  Leukotriene C4
Other DBs
CAS: 72025-60-6
PubChem: 5241
ChEBI: 16978
ChEMBL: CHEMBL451509
LIPIDMAPS: LMFA03020003
LipidBank: XPR3201
PDB-CCD: LTX[PDBj]
3DMET: B01543
NIKKAJI: J263.860F
LinkDB
KCF data

ATOM        43
            1   C1c C    21.1634  -14.2917
            2   C1b C    20.5041  -13.1366
            3   N1b N    20.5101  -15.5226
            4   C5a C    22.4876  -14.2917
            5   S2a S    19.1741  -13.1425
            6   C5a C    21.1691  -16.6775
            7   N1b N    23.1643  -15.4526
            8   O5a O    23.1643  -13.1309
            9   C1c C    18.5441  -11.4625
            10  C1b C    20.5158  -17.8268
            11  O5a O    22.4993  -16.6775
            12  C1b C    24.7101  -15.4526
            13  C1c C    19.6875  -10.8033
            14  C2b C    17.3775  -10.7975
            15  C1b C    19.1800  -17.8326
            16  C6a C    25.3693  -16.6775
            17  C1b C    20.8484  -11.4683
            18  O1a O    19.6875   -9.4616
            19  C2b C    16.2282  -11.4625
            20  C1c C    18.5091  -18.9934
            21  O6a O    26.7051  -16.6717
            22  O6a O    24.7101  -17.8268
            23  C1b C    22.0033  -10.8033
            24  C2b C    15.0733  -10.7975
            25  C6a C    17.1791  -18.9934
            26  N1a N    19.1858  -20.1426
            27  C1b C    23.1584  -11.4683
            28  C2b C    13.9124  -11.4566
            29  O6a O    16.5141  -17.8383
            30  O6a O    16.5141  -20.1485
            31  C6a C    24.3135  -10.8092
            32  C2b C    12.7573  -10.7975
            33  O6a O    25.4684  -11.4742
            34  O6a O    24.3135   -9.4325
            35  C2b C    11.4273  -10.8033
            36  C1b C    10.2898  -13.0375
            37  C2b C    11.3456  -15.3184
            38  C2b C    12.6758  -15.3125
            39  C1b C    13.8250  -14.6358
            40  C1b C    14.9975  -15.3008
            41  C1b C    16.1407  -14.6241
            42  C1b C    17.3075  -15.2834
            43  C1a C    18.2584  -14.4199
BOND        42
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     9   5 1 #Down
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   24  28 2
            28   25  29 1
            29   25  30 2
            30   27  31 1
            31   28  32 1
            32   31  33 1
            33   31  34 2
            34   32  35 2
            35   35  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1

» Japanese version

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: C16643
Entry
C16643                      Compound                               

Name
Morphine-3-glucuronide
Formula
C23H27NO9
Exact mass
461.1686
Mol weight
461.4618
Structure
Reaction
Pathway
map00982  Drug metabolism - cytochrome P450
map04976  Bile secretion
Enzyme
Brite
Glycosides [BR:br08021]
 O-glycosides
  Glycoalkaloid
   C16643  Morphine-3-glucuronide
Other DBs
CAS: 20290-09-9
PubChem: 51090968
ChEBI: 80631
ChEMBL: CHEMBL1329
NIKKAJI: J125.691B
LinkDB
KCF data

ATOM        33
            1   C1y C    17.5129  -21.5219
            2   O2x O    18.7118  -20.8268
            3   C1y C    17.5129  -22.8992
            4   C6a C    16.4672  -20.6100
            5   C1y C    19.9233  -21.5154
            6   C1y C    18.7118  -23.6005
            7   O1a O    16.3205  -23.6005
            8   O6a O    16.7349  -19.2454
            9   O6a O    15.1537  -21.0627
            10  C1y C    19.9233  -22.8992
            11  O1a O    18.7118  -24.9844
            12  O1a O    21.1285  -23.6005
            13  C1z C    25.5248  -24.0073
            14  C8y C    25.5248  -22.6968
            15  C1y C    26.6973  -24.6969
            16  C1y C    24.4212  -24.6280
            17  C1x C    26.6973  -23.3865
            18  C8y C    24.4212  -22.0760
            19  C8y C    26.6973  -22.0760
            20  C1y C    27.8009  -24.0073
            21  C2x C    26.6973  -25.9384
            22  O2x O    23.1108  -23.3174
            23  C1y C    24.4212  -25.9384
            24  C1x C    28.9043  -23.3865
            25  C8y C    24.4212  -20.7655
            26  C1x C    27.8009  -22.7657
            27  C8x C    26.6973  -20.7655
            28  N1y N    28.9043  -24.6969
            29  C2x C    25.5248  -26.6282
            30  O1a O    23.3177  -26.6282
            31  C8x C    25.5938  -20.1449
            32  O2a O    23.3177  -20.1449
            33  C1a C    30.2890  -24.6969
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1 #Up
            11   10  12 1 #Down
            12    6  10 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1 #Down
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   19  26 1
            26   19  27 2
            27   20  28 1 #Up
            28   21  29 2
            29   23  30 1 #Down
            30   25  31 2
            31   25  32 1
            32   18  22 1
            33   20  26 1
            34   23  29 1
            35   24  28 1
            36   27  31 1
            37   28  33 1
            38    5  32 1 #Up

» 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: C07240
Entry
C07240                      Compound                               

Name
Ritonavir
Formula
C37H48N6O5S2
Exact mass
720.3128
Mol weight
720.9442
Structure
Remark
Same as: D00427
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
    J05AE Protease inhibitors
     J05AE03 Ritonavir
      D00427  Ritonavir (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors (PI)
   Ritonavir
    D00427  Ritonavir (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D00427  Ritonavir (JAN/USP/INN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00427
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00427
Other DBs
CAS: 155213-67-5
PubChem: 9449
ChEBI: 45409
ChEMBL: CHEMBL160871 CHEMBL163
PDB-CCD: RIT[PDBj]
NIKKAJI: J659.314C
LinkDB
KCF data

ATOM        50
            1   C1c C    26.8409  -19.0337
            2   C1b C    26.8481  -20.4290
            3   C1b C    28.0554  -18.3398
            4   N1b N    25.6337  -18.3470
            5   C8y C    27.8313  -21.4194
            6   C1c C    29.2625  -19.0266
            7   C5a C    24.4264  -19.0411
            8   C8x C    27.1230  -22.6193
            9   C8x C    29.2193  -21.4265
            10  C1c C    30.4626  -18.3327
            11  O1a O    29.2698  -20.4217
            12  C1c C    23.2194  -18.3542
            13  O5a O    24.4264  -20.4362
            14  C8x C    27.8169  -23.8264
            15  C8x C    29.9132  -22.6337
            16  C1b C    30.4626  -16.9302
            17  N1b N    31.6697  -19.0192
            18  N1b N    22.0050  -19.0482
            19  C1c C    23.2120  -16.6729
            20  C8x C    29.2048  -23.8337
            21  C8y C    29.2480  -16.2291
            22  C7a C    32.8840  -18.3254
            23  C5a C    20.7976  -18.3614
            24  C1a C    24.4264  -15.9716
            25  C1a C    21.9976  -15.9716
            26  C8x C    29.2480  -14.8339
            27  C8x C    28.0481  -16.9374
            28  O7a O    34.0914  -19.0122
            29  O6a O    32.8767  -16.9229
            30  N1c N    19.5978  -19.0555
            31  O5a O    20.7976  -16.9592
            32  C8x C    28.0409  -14.1400
            33  C8x C    26.8337  -16.2361
            34  C1b C    35.2986  -18.3183
            35  C1b C    18.3904  -18.3688
            36  C1a C    19.5978  -20.4506
            37  C8x C    26.8337  -14.8410
            38  C8y C    36.5057  -19.0048
            39  C8y C    17.1760  -19.0627
            40  C8x C    36.4986  -20.4001
            41  S2x S    37.8359  -18.5855
            42  N5x N    15.8315  -18.7012
            43  C8x C    17.1783  -20.4577
            44  N5x N    37.8214  -20.8338
            45  C8x C    38.6454  -19.7133
            46  C8y C    15.0581  -19.8722
            47  S2x S    15.9400  -20.9567
            48  C1c C    13.6630  -19.8677
            49  C1a C    12.9111  -18.6965
            50  C1a C    13.0267  -21.1182
BOND        53
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 2
            26   21  27 1
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   23  31 2
            31   26  32 1
            32   27  33 2
            33   28  34 1
            34   30  35 1
            35   30  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   38  40 2
            40   38  41 1
            41   39  42 1
            42   39  43 2
            43   40  44 1
            44   41  45 1
            45   42  46 2
            46   43  47 1
            47   46  48 1
            48   48  49 1
            49   48  50 1
            50   15  20 1
            51   33  37 1
            52   44  45 2
            53   46  47 1

» Japanese version

KEGG   COMPOUND: C12560
Entry
C12560                      Compound                               

Name
Saquinavir mesylate;
Saquinavir mesilate
Formula
C38H50N6O5. CH4SO3
Exact mass
766.3724
Mol weight
766.9465
Structure
Remark
Same as: D01160
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
    J05AE Protease inhibitors
     J05AE01 Saquinavir
      D01160  Saquinavir mesylate (USP) <US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors (PI)
   Saquinavir
    D01160  Saquinavir mesylate (USP)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D01160
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01160
 Drug transporters
  D01160
Other DBs
CAS: 149845-06-7
PubChem: 582950
ChEBI: 32121
ChEMBL: CHEMBL282042
NIKKAJI: J943.253A
LinkDB
KCF data

ATOM        54
            1   S4a S    36.8301  -20.3041
            2   C1a C    35.4357  -20.2867
            3   O1d O    38.2247  -20.2984
            4   O1d O    36.8301  -18.8980
            5   O1d O    36.8244  -21.7044
            6   N1y N    28.9754  -18.1716
            7   C1y C    30.1832  -17.4690
            8   C1x C    28.9696  -19.5654
            9   C1b C    27.7674  -17.4690
            10  C1x C    31.3853  -18.1716
            11  C5a C    30.1832  -16.0752
            12  C1y C    30.1774  -20.2506
            13  C1c C    26.5596  -18.1658
            14  C1y C    31.3853  -19.5654
            15  N1b N    31.3911  -15.3843
            16  O5a O    28.9870  -15.3784
            17  C1x C    30.1716  -21.6386
            18  C1c C    25.3516  -17.4632
            19  O1a O    26.5537  -19.5596
            20  C1x C    32.5815  -20.2622
            21  C1d C    32.5991  -16.0811
            22  C1x C    31.3737  -22.3470
            23  C1b C    25.3575  -16.0636
            24  N1b N    24.1438  -18.1543
            25  C1x C    32.5699  -21.6560
            26  C8y C    26.5653  -15.3611
            27  C5a C    22.9474  -17.4573
            28  C8x C    27.7733  -14.6641
            29  C8x C    25.3516  -14.6758
            30  C1c C    21.7396  -18.1426
            31  O5a O    22.9474  -16.0579
            32  C8x C    27.7674  -13.2647
            33  C8x C    25.3459  -13.2762
            34  N1b N    20.5318  -17.4457
            35  C1b C    21.7338  -19.8848
            36  C8x C    26.5480  -12.5678
            37  C5a C    19.3238  -18.1369
            38  C5a C    22.9417  -20.5933
            39  C8y C    18.1217  -17.4457
            40  O5a O    19.3238  -19.5304
            41  N1a N    22.9417  -21.9871
            42  O5a O    24.1495  -19.9021
            43  N5x N    16.9080  -18.1310
            44  C8x C    18.1276  -16.0463
            45  C8y C    15.6999  -17.4341
            46  C8x C    16.9196  -15.3436
            47  C8y C    15.7117  -16.0346
            48  C8x C    14.5038  -18.1310
            49  C8x C    14.5038  -15.3378
            50  C8x C    13.2960  -17.4341
            51  C8x C    13.2960  -16.0346
            52  C1a C    33.8061  -16.7780
            53  C1a C    33.2898  -14.8844
            54  C1a C    31.8963  -17.2985
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     6   8 1
            7     6   9 1
            8     7  10 1
            9     7  11 1 #Down
            10    8  12 1
            11    9  13 1
            12   10  14 1
            13   11  15 1
            14   11  16 2
            15   12  17 1
            16   13  18 1
            17   13  19 1 #Up
            18   14  20 1
            19   15  21 1
            20   17  22 1
            21   18  23 1 #Up
            22   18  24 1
            23   20  25 1
            24   23  26 1
            25   24  27 1
            26   26  28 2
            27   26  29 1
            28   27  30 1
            29   27  31 2
            30   28  32 1
            31   29  33 2
            32   30  34 1
            33   30  35 1 #Down
            34   32  36 2
            35   34  37 1
            36   35  38 1
            37   37  39 1
            38   37  40 2
            39   38  41 1
            40   38  42 2
            41   39  43 2
            42   39  44 1
            43   43  45 1
            44   44  46 2
            45   45  47 1
            46   45  48 2
            47   47  49 2
            48   48  50 1
            49   49  51 1
            50   12  14 1
            51   22  25 1
            52   33  36 1
            53   46  47 1
            54   50  51 2
            55   21  52 1
            56   21  53 1
            57   21  54 1

» Japanese version

KEGG   COMPOUND: C03642
Entry
C03642                      Compound                               

Name
Taurolithocholate sulfate;
3alpha-Sulfatolithocholyltaurine;
Taurolithocholic acid 3-sulfate
Formula
C26H45NO8S2
Exact mass
563.2587
Mol weight
563.7674
Structure
Reaction
Pathway
map04976  Bile secretion
Enzyme
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C03642  Taurolithocholate sulfate
  ST05 Steroid conjugates
   ST0502 Sulfates
    C03642  Taurolithocholate sulfate
   ST0504 Taurine conjugates
    C03642  Taurolithocholate sulfate
Other DBs
CAS: 15324-65-9
PubChem: 6424
ChEBI: 17864
ChEMBL: CHEMBL2074644 CHEMBL270493
LIPIDMAPS: LMST05020003
3DMET: B01678
NIKKAJI: J682.199E
LinkDB
KCF data

ATOM        37
            1   C1y C    26.4600  -19.2500
            2   C1y C    25.2700  -19.9500
            3   C1z C    26.4600  -17.8500
            4   C1x C    28.9100  -19.2500
            5   C1y C    24.0800  -19.2500
            6   C1x C    25.2700  -21.4200
            7   C1y C    27.6500  -17.1500
            8   C1x C    25.2700  -17.2200
            9   C1a C    26.3900  -16.5200
            10  C1x C    28.9100  -17.8500
            11  C1z C    22.8900  -19.9500
            12  C1x C    24.0800  -17.8500
            13  C1x C    24.0800  -22.0500
            14  C1c C    27.6500  -15.8200
            15  C1y C    22.8900  -21.3500
            16  C1x C    21.7000  -19.3200
            17  C1a C    22.8900  -18.6200
            18  C1b C    28.8400  -15.1200
            19  C1a C    26.5300  -15.1200
            20  C1x C    21.7000  -22.0500
            21  C1x C    20.5100  -19.9500
            22  C1b C    30.0300  -15.8200
            23  C1y C    20.5100  -21.3500
            24  C5a C    31.2200  -15.1200
            25  O2a O    19.3200  -21.9800
            26  O5a O    31.2200  -13.7900
            27  N1b N    32.3400  -15.8200
            28  C1b C    33.6000  -15.1200
            29  C1b C    34.7900  -15.8200
            30  S4a S    35.9800  -15.1200
            31  O1d O    35.9800  -13.7200
            32  O1d O    35.9800  -16.5200
            33  O1d O    37.3800  -15.1200
            34  S4a S    17.9200  -21.9800
            35  O1d O    16.5200  -21.9800
            36  O1d O    17.9200  -20.5800
            37  O1d O    17.9200  -23.3800
BOND        40
            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   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Down
            25   24  26 2
            26    7  10 1
            27    8  12 1
            28   13  15 1
            29   21  23 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 2
            35   30  32 2
            36   30  33 1
            37   25  34 1
            38   34  35 1
            39   34  36 2
            40   34  37 2

» Japanese version

KEGG   COMPOUND: C07201
Entry
C07201                      Compound                               

Name
Vinblastine
Formula
C46H58N4O9
Exact mass
810.4204
Mol weight
810.9741
Structure
Remark
Same as: D08675
Reaction
Pathway
map00901  Indole alkaloid biosynthesis
map01063  Biosynthesis of alkaloids derived from shikimate pathway
map01110  Biosynthesis of secondary metabolites
map04976  Bile secretion
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from tryptophan and anthranilic acid
   Indole alkaloids
    C07201  Vinblastine
Natural toxins [BR:br08009]
 Phytotoxins
  Alkaloids
   Indole alkaloids
    C07201  Vinblastine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
    L01CA Vinca alkaloids and analogues
     L01CA01 Vinblastine
      D08675  Vinblastine (INN)
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D08675  Vinblastine (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08675
Major components of natural products [BR:br08323]
 Crude drugs
  Madagascar periwinkle
   C07201  Vinblastine
Other DBs
CAS: 865-21-4
PubChem: 9410
ChEBI: 27375
ChEMBL: CHEMBL22969
KNApSAcK: C00001781
3DMET: B02109
NIKKAJI: J10.131A
LinkDB
KCF data

ATOM        59
            1   C1z C    19.8800  -17.4300
            2   C8y C    18.7600  -16.6600
            3   C1x C    21.1400  -16.6600
            4   C7a C    19.5300  -18.6900
            5   C8y C    18.7600  -15.2600
            6   N4x N    17.6400  -17.2900
            7   C1y C    21.1400  -15.4000
            8   O7a O    18.0600  -19.1800
            9   O6a O    20.3700  -19.7400
            10  C8y C    16.4500  -15.2600
            11  C1x C    17.9900  -14.1400
            12  C8y C    16.4500  -16.6600
            13  C1x C    20.0200  -14.7700
            14  C1a C    17.2200  -20.5800
            15  C8x C    15.2600  -14.6300
            16  C1x C    18.7600  -13.1600
            17  C8x C    15.2600  -17.2900
            18  N1y N    20.0200  -13.5100
            19  C8x C    14.2100  -15.2600
            20  C8x C    14.2100  -16.6600
            21  C1x C    21.1400  -12.7400
            22  C1z C    22.2600  -13.3700
            23  C1x C    22.2600  -14.5600
            24  O1a O    23.5200  -12.6700
            25  C1b C    23.4724  -14.0700
            26  C1a C    23.4725  -15.4698
            27  C1z C    27.4400  -19.6000
            28  C1y C    28.5600  -18.9000
            29  C1y C    27.4400  -20.8600
            30  C1x C    26.6000  -18.4800
            31  C1z C    29.6800  -19.6000
            32  N1y N    28.5600  -17.5700
            33  C1z C    28.5600  -21.5600
            34  N1y N    26.3200  -21.5600
            35  C8y C    25.2000  -20.8600
            36  C1x C    27.2300  -17.5700
            37  C1y C    29.6800  -20.8600
            38  C2x C    30.8700  -18.9000
            39  C1b C    30.8000  -20.2300
            40  C1x C    29.6800  -16.9400
            41  C7a C    29.4700  -22.6800
            42  O1a O    28.0700  -23.4500
            43  C1a C    26.3200  -22.8900
            44  O7a O    33.0400  -22.1900
            45  C2x C    30.8700  -17.5700
            46  C1a C    31.9200  -19.6000
            47  O7a O    29.4700  -24.0100
            48  O6a O    30.8000  -22.1900
            49  C1a C    30.6600  -24.7100
            50  C1a C    35.4900  -22.1900
            51  C7a C    34.2300  -21.4900
            52  O6a O    34.2300  -20.0900
            53  C8y C    25.2000  -19.6000
            54  C8x C    24.0800  -18.9700
            55  C8x C    24.0800  -21.5600
            56  C8y C    22.9600  -19.6000
            57  C8y C    22.9600  -20.9300
            58  O2a O    21.8400  -21.5600
            59  C1a C    20.7200  -20.9300
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            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    5  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    7  23 1
            14    8  14 1
            15   10  15 1
            16   11  16 1
            17   12  17 1
            18   18  13 1 #Down
            19   15  19 2
            20   17  20 2
            21   18  21 1
            22   10  12 2
            23   16  18 1
            24   22  21 1
            25   19  20 1
            26   22  23 1
            27   22  24 1 #Up
            28   22  25 1 #Down
            29   25  26 1
            30   27  28 1
            31   27  29 1
            32   27  30 1 #Up
            33   28  31 1
            34   28  32 1
            35   29  33 1
            36   29  34 1
            37   30  36 1
            38   31  37 1
            39   31  38 1
            40   31  39 1 #Down
            41   32  40 1
            42   33  41 1 #Down
            43   33  42 1 #Up
            44   34  43 1
            45   37  44 1 #Up
            46   38  45 2
            47   39  46 1
            48   41  47 1
            49   32  36 1
            50   33  37 1
            51   34  35 1
            52   40  45 1
            53   41  48 2
            54   47  49 1
            55   50  51 1
            56   44  51 1
            57   51  52 2
            58   53  54 1
            59   35  55 1
            60   54  56 2
            61   55  57 2
            62   57  58 1
            63   58  59 1
            64   56  57 1
            65   53  27 1
            66   53  35 2
            67    1  56 1 #Down

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