BioLiP

PDB

BioLiP

PDB CCD ID:

A1ITW

Number of entries in BioLiP:

Chemical formula:

C21 H21 N O2

InChI:

InChI=1S/C21H21NO2/c23-20-13-19(17-10-4-5-11-18(17)20)21(24)22-12-6-9-16(14-22)15-7-2-1-3-8-15/h1-5,7-8,10-11,16,19H,6,9,12-14H2/t16-,19-/m0/s1

InChIKey:

SIVSQHBZCSYPQG-LPHOPBHVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2CCCN(C2)C(=O)C3CC(=O)c4c3cccc4
CACTVS 3.385	O=C1C[CH](C(=O)N2CCC[CH](C2)c3ccccc3)c4ccccc14
CACTVS 3.385	O=C1C[C@H](C(=O)N2CCC[C@@H](C2)c3ccccc3)c4ccccc14
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@H]2CCCN(C2)C(=O)[C@H]3CC(=O)c4c3cccc4

Name:

(3~{S})-3-[(3~{R})-3-phenylpiperidin-1-yl]carbonyl-2,3-dihydroinden-1-one;
(3S)-3-[(3R)-3-phenylpiperidine-1-carbonyl]indan-1-one

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).