BioLiP

PDB

BioLiP

PDB CCD ID:

A1ARY

Number of entries in BioLiP:

Chemical formula:

C19 H14 Cl2 N2 O2 S

InChI:

InChI=1S/C19H14Cl2N2O2S/c20-14-5-1-3-12(7-14)13-4-2-6-16(8-13)23(18(24)19(25)26)17-9-15(21)10-22-11-17/h1-11,19,25-26H/t19-/m1/s1

InChIKey:

IXEUTDXECAJRRN-LJQANCHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH](S)C(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)N(c2cc(cnc2)Cl)C(=O)C(O)S)c3cccc(c3)Cl
CACTVS 3.385	O[C@H](S)C(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3
ACDLabs 12.01	Clc1cc(cnc1)N(C(=O)C(O)S)c1cc(ccc1)c1cccc(Cl)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)N(c2cc(cnc2)Cl)C(=O)[C@H](O)S)c3cccc(c3)Cl

Name:

(2R)-N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-2-hydroxy-2-sulfanylacetamide

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).