KEGG   DRUG: Itasetron hydrochloride hydrate
Entry
D09749                      Drug                                   

Name
Itasetron hydrochloride hydrate (JAN)
Formula
C16H20N4O2. HCl. H2O
Exact mass
354.1459
Mol weight
354.8318
Structure
Simcomp
Class
Gastrointestinal agent
 DG01762  Antiemetic
Other
 DG01489  5-HT3-receptor antagonist
Remark
Chemical structure group: DG01240
Efficacy
Anti-emetic, Serotonin 5-HT3 receptor antagonist
Target
  Pathway
hsa04726  Serotonergic synapse
Interaction
Brite
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Serotonin
    HTR3
     D09749  Itasetron hydrochloride hydrate (JAN)
Other DBs
PubChem: 124490489
LigandBox: D09749
LinkDB
KCF data

ATOM        24
            1   C1x C    19.8800  -20.9300
            2   C1x C    20.2300  -19.7400
            3   C1y C    21.0700  -20.6500
            4   C1y C    21.4200  -19.4600
            5   N1y N    20.1600  -18.1300
            6   C1x C    22.9600  -20.6500
            7   C1x C    22.6800  -19.4600
            8   C1y C    24.0100  -21.2100
            9   N1b N    25.0600  -22.0500
            10  C5a C    26.2500  -22.0500
            11  N4y N    26.8800  -21.0000
            12  O5a O    26.8800  -23.2400
            13  C8y C    28.1400  -21.0000
            14  C1a C    19.3900  -16.9400
            15  C8y C    28.4900  -19.8800
            16  N4x N    27.5100  -19.1100
            17  C8y C    26.5300  -19.8800
            18  O5x O    25.2000  -19.3900
            19  C8x C    29.0500  -22.0500
            20  C8x C    30.3800  -21.7700
            21  C8x C    30.8000  -20.5800
            22  C8x C    29.8200  -19.5300
            23  X   Cl   32.8300  -19.1100
            24  O0  O    33.3200  -20.9300
BOND        25
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13    4   5 1
            14    7   8 1
            15    5  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   11  17 1
            20   17  18 2
            21   13  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   15  22 2

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