BioLiP

PDB

BioLiP

PDB CCD ID:

OWC

Number of entries in BioLiP:

Chemical formula:

C20 H17 Cl N2 O

InChI:

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

InChIKey:

WATOKUBUEBNRTN-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(c1)[CH]2CCCN(C2=O)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CCCC(C3=O)c4cccc(c4)Cl
CACTVS 3.385	Clc1cccc(c1)[C@@H]2CCCN(C2=O)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4cccc(c4)Cl
ACDLabs 12.01	Clc1cccc(c1)C1CCCN(c2cncc3ccccc23)C1=O

Name:

(3S)-3-(3-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).