BioLiP

PDB

BioLiP

PDB CCD ID:

BQV

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O3 S3

InChI:

InChI=1S/C13H13NO3S3/c1-20(16,17)14-13(15)11-5-2-4-10(8-11)9-19-12-6-3-7-18-12/h2-8H,9H2,1H3,(H,14,15)

InChIKey:

VUNXNZBHBBHTIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(scc1)SCc2cccc(C(NS(C)(=O)=O)=O)c2
OpenEye OEToolkits 2.0.6	CS(=O)(=O)NC(=O)c1cccc(c1)CSc2cccs2
CACTVS 3.385	C[S](=O)(=O)NC(=O)c1cccc(CSc2sccc2)c1

Name:

N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide

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).