BioLiP

PDB

BioLiP

PDB CCD ID:

9JX

Number of entries in BioLiP:

Chemical formula:

C24 H23 Cl N4 O2 S

InChI:

InChI=1S/C24H23ClN4O2S/c25-21-7-2-1-6-20(21)17-4-3-5-18(14-17)29-16-19(15-22(29)30)27-9-11-28(12-10-27)24(31)23-26-8-13-32-23/h1-8,13-14,19H,9-12,15-16H2/t19-/m1/s1

InChIKey:

OFKDHTKARMXLGB-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)c2cccc(c2)N3CC(CC3=O)N4CCN(CC4)C(=O)c5nccs5)Cl
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)c2cccc(c2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5nccs5)Cl
CACTVS 3.385	Clc1ccccc1c2cccc(c2)N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5sccn5
CACTVS 3.385	Clc1ccccc1c2cccc(c2)N3C[CH](CC3=O)N4CCN(CC4)C(=O)c5sccn5
ACDLabs 12.01	c5c(c1cccc(c1)N2C(=O)CC(C2)N4CCN(C(c3nccs3)=O)CC4)c(ccc5)Cl

Name:

(4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-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).