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S87

Summary
Name:ondansetron
Synonyms:9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1~{H}-carbazol-4-one
Formula:C18 H19 N3 O
Formal charge:0
Formula weight:293.363 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.79-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1~{H}-carbazol-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
InChIKeyInChI1.03FELGMEQIXOGIFQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1c2CC[C@H](Cn3ccnc3C)C(=O)c2c4ccccc14
SMILESCACTVS3.385Cn1c2CC[CH](Cn3ccnc3C)C(=O)c2c4ccccc14
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O
SMILESOpenEye OEToolkits2.0.7Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O

217705

PDB entries from 2024-03-27

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