BioLiP

PDB

BioLiP

PDB CCD ID:

9NB

Number of entries in BioLiP:

Chemical formula:

C10 H11 N O2 S

InChI:

InChI=1S/C10H11NO2S/c1-7(12)8-2-4-9(5-3-8)11-10(13)6-14/h2-5,14H,6H2,1H3,(H,11,13)

InChIKey:

WBJOQROPHCHERE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)c1ccc(cc1)NC(=O)CS
CACTVS 3.385	CC(=O)c1ccc(NC(=O)CS)cc1

Name:

~{N}-(4-ethanoylphenyl)-2-sulfanyl-ethanamide

ChEMBL:

CHEMBL4640494

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).