KEGG   DRUG: TropisetronHelp
Entry
D02130                      Drug                                   

Name
Tropisetron (INN);
Navoban (TN)
Formula
C17H20N2O2
Exact mass
284.1525
Mol weight
284.3529
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Gastrointestinal agent
 DG01762  Antiemetic
Other
 DG01489  5-HT3-receptor antagonist
Remark
Same as: C13666
ATC code: A04AA03
Chemical structure group: DG00062
Efficacy
Anti-emetic, Serotonin 5-HT3 receptor antagonist
Target
  Pathway
hsa04726  Serotonergic synapse
Interaction
Drug interaction
Structure map
map07211  Serotonin receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A04 ANTIEMETICS AND ANTINAUSEANTS
   A04A ANTIEMETICS AND ANTINAUSEANTS
    A04AA Serotonin (5HT3) antagonists
     A04AA03 Tropisetron
      D02130  Tropisetron (INN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Serotonin
    HTR3
     D02130  Tropisetron (INN)
BRITE hierarchy
Other DBs
CAS: 89565-68-4
PubChem: 7849191
ChEBI: 32269
ChEMBL: CHEMBL1289230 CHEMBL56564
PDB-CCD: TKT[PDBj]
LigandBox: D02130
NIKKAJI: J22.211I
LinkDB All DBs
KCF data Show

ATOM        21
            1   O7a O    32.6488  -10.2991
            2   C1y C    31.5372   -9.6321
            3   C1x C    30.5590   -8.1648
            4   C1x C    30.5590   -9.1875
            5   C1y C    29.1362   -8.1648
            6   C1y C    29.0472   -9.1875
            7   N1y N    28.2913   -7.2311
            8   C1x C    28.1135   -8.7428
            9   C1x C    27.5800   -9.8100
            10  C1a C    28.2963   -5.9092
            11  C7a C    34.0746  -10.2754
            12  C8y C    34.7959   -9.0483
            13  O6a O    34.7566  -11.5486
            14  C8y C    36.1753   -8.9956
            15  C8y C    36.4849   -7.6457
            16  N4x N    35.2968   -6.9342
            17  C8x C    34.2529   -7.8442
            18  C8x C    37.2030   -9.9512
            19  C8x C    38.5444   -9.5390
            20  C8x C    38.8540   -8.1891
            21  C8x C    37.8264   -7.2336
BOND        24
            1     2   4 1
            2     3   5 1
            3     4   6 1
            4     5   7 1
            5     5   8 1
            6     6   9 1
            7     6   7 1
            8     8   9 1
            9     2   1 1 #Down
            10    2   3 1
            11    7  10 1
            12    1  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 2
            20   14  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   15  21 2

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KEGG   DRUG: Tropisetron hydrochlorideHelp
Entry
D02041                      Drug                                   

Name
Tropisetron hydrochloride (JAN);
Navoban (TN)
Formula
C17H20N2O2. HCl
Exact mass
320.1292
Mol weight
320.8138
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Gastrointestinal agent
 DG01762  Antiemetic
Other
 DG01489  5-HT3-receptor antagonist
Remark
ATC code: A04AA03
Chemical structure group: DG00062
Efficacy
Anti-emetic, Serotonin 5-HT3 receptor antagonist
Target
  Pathway
hsa04726  Serotonergic synapse
Interaction
Drug interaction
Structure map
map07211  Serotonin receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A04 ANTIEMETICS AND ANTINAUSEANTS
   A04A ANTIEMETICS AND ANTINAUSEANTS
    A04AA Serotonin (5HT3) antagonists
     A04AA03 Tropisetron
      D02041  Tropisetron hydrochloride (JAN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Serotonin
    HTR3
     D02041  Tropisetron hydrochloride (JAN)
BRITE hierarchy
Other DBs
CAS: 105826-92-4
PubChem: 7849103
ChEBI: 77570
ChEMBL: CHEMBL2130744 CHEMBL4303202
LigandBox: D02041
NIKKAJI: J2.209.017H
LinkDB All DBs
KCF data Show

ATOM        22
            1   X   Cl   38.5928  -17.3129
            2   O7a O    30.1000  -18.9700
            3   C1y C    28.9800  -18.3400
            4   C1x C    28.0000  -16.8700
            5   C1x C    28.0000  -17.8500
            6   C1y C    26.5300  -16.8700
            7   C1y C    26.4600  -17.8500
            8   N1y N    25.6900  -15.8900
            9   C1x C    25.5500  -17.4300
            10  C1x C    24.9900  -18.4800
            11  C1a C    25.6900  -14.5600
            12  C7a C    31.5000  -18.9700
            13  C8y C    32.2000  -17.7100
            14  O6a O    32.2000  -20.2300
            15  C8y C    33.6000  -17.7100
            16  C8y C    33.8800  -16.3100
            17  N4x N    32.6900  -15.6100
            18  C8x C    31.6400  -16.5200
            19  C8x C    34.6500  -18.6200
            20  C8x C    35.9800  -18.2000
            21  C8x C    36.2600  -16.8700
            22  C8x C    35.2800  -15.8900
BOND        24
            1     3   5 1
            2     4   6 1
            3     5   7 1
            4     6   8 1
            5     6   9 1
            6     7  10 1
            7     7   8 1
            8     9  10 1
            9     3   2 1 #Down
            10    3   4 1
            11    8  11 1
            12    2  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 2
            20   15  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   16  22 2

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