BioLiP

PDB

BioLiP

PDB CCD ID:

OZC

Number of entries in BioLiP:

Chemical formula:

C20 H17 Cl N2 O

InChI:

InChI=1S/C20H17ClN2O/c21-16-9-7-14(8-10-16)18-6-3-11-23(20(18)24)19-13-22-12-15-4-1-2-5-17(15)19/h1-2,4-5,7-10,12-13,18H,3,6,11H2/t18-/m0/s1

InChIKey:

SHKWJYBWRXZSMY-SFHVURJKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1)C1CCCN(c2cncc3ccccc23)C1=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4ccc(cc4)Cl
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc(cc4)Cl
CACTVS 3.385	Clc1ccc(cc1)[CH]2CCCN(C2=O)c3cncc4ccccc34
CACTVS 3.385	Clc1ccc(cc1)[C@@H]2CCCN(C2=O)c3cncc4ccccc34

Name:

(3S)-3-(4-chlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-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).