BioLiP

PDB

BioLiP

PDB CCD ID:

JNA

Number of entries in BioLiP:

Chemical formula:

C11 H11 N O2 S2

InChI:

InChI=1S/C11H11NO2S2/c13-16(14,11-6-2-1-3-7-11)12-9-10-5-4-8-15-10/h1-8,12H,9H2

InChIKey:

CTZDYZKSKMNXAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=[S](=O)(NCc1sccc1)c2ccccc2
ACDLabs 12.01	c2cc(S(=O)(=O)NCc1sccc1)ccc2
OpenEye OEToolkits 2.0.6	c1ccc(cc1)S(=O)(=O)NCc2cccs2

Name:

N-[(thiophen-2-yl)methyl]benzenesulfonamide

ZINC:

ZINC000000126542

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).