BioLiP

PDB

BioLiP

PDB CCD ID:

S87

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O

InChI:

InChI=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

InChIKey:

FELGMEQIXOGIFQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O
CACTVS 3.385	Cn1c2CC[C@H](Cn3ccnc3C)C(=O)c2c4ccccc14
CACTVS 3.385	Cn1c2CC[CH](Cn3ccnc3C)C(=O)c2c4ccccc14

Name:

ondansetron;
9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1~{H}-carbazol-4-one

ChEMBL:

CHEMBL46

DrugBank:

DB00904

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).