BioLiP

PDB

BioLiP

PDB CCD ID:

A1ARW

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl2 N2 O S

InChI:

InChI=1S/C20H16Cl2N2OS/c21-16-5-1-3-14(9-16)15-4-2-6-18(10-15)24(20(25)7-8-26)19-11-17(22)12-23-13-19/h1-6,9-13,26H,7-8H2

InChIKey:

UHCXVNHZHXURNS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cc(cnc1)N(C(=O)CCS)c1cc(ccc1)c1cccc(Cl)c1
CACTVS 3.385	SCCC(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)N(c2cc(cnc2)Cl)C(=O)CCS)c3cccc(c3)Cl

Name:

N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-3-sulfanylpropanamide

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).