BioLiP

PDB

BioLiP

PDB CCD ID:

7A9

Number of entries in BioLiP:

Chemical formula:

C19 H24 N2 O

InChI:

InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17+/m0/s1

InChIKey:

CPZBLNMUGSZIPR-DOTOQJQBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5
CACTVS 3.385	O=C1N(C[C@@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5
OpenEye OEToolkits 2.0.5	c1cc2c3c(c1)C(=O)N(C[C@@H]3CCC2)[C@@H]4CN5CCC4CC5
OpenEye OEToolkits 2.0.5	c1cc2c3c(c1)C(=O)N(CC3CCC2)C4CN5CCC4CC5

Name:

palonosetron

ChEMBL:

CHEMBL1276421

ZINC:

ZINC000006094354

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).