BioLiP

PDB

BioLiP

PDB CCD ID:

QOC

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl2 N2 O

InChI:

InChI=1S/C20H16Cl2N2O/c21-17-8-7-13(10-18(17)22)16-6-3-9-24(20(16)25)19-12-23-11-14-4-1-2-5-15(14)19/h1-2,4-5,7-8,10-12,16H,3,6,9H2/t16-/m1/s1

InChIKey:

CJNMPNBDTPWBLB-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(cc1Cl)[CH]2CCCN(C2=O)c3cncc4ccccc34
ACDLabs 12.01	Clc1ccc(cc1Cl)C1CCCN(c2cncc3ccccc23)C1=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc(c(c4)Cl)Cl
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CCC[C@@H](C3=O)c4ccc(c(c4)Cl)Cl
CACTVS 3.385	Clc1ccc(cc1Cl)[C@H]2CCCN(C2=O)c3cncc4ccccc34

Name:

(3R)-3-(3,4-dichlorophenyl)-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).