BioLiP

PDB

BioLiP

PDB CCD ID:

A1JCJ

Number of entries in BioLiP:

Chemical formula:

C8 H8 Cl N O S

InChI:

InChI=1S/C8H8ClNOS/c9-6-2-1-3-7(4-6)10-8(11)5-12/h1-4,12H,5H2,(H,10,11)

InChIKey:

DJWPXOOPPHUNGN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)NC(=O)CS
CACTVS 3.385	SCC(=O)Nc1cccc(Cl)c1

Name:

~{N}-(3-chlorophenyl)-2-sulfanyl-ethanamide

ChEMBL:

CHEMBL5177773

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).