BioLiP

PDB

BioLiP

PDB CCD ID:

BY1

Number of entries in BioLiP:

Chemical formula:

C10 H9 N O2 S

InChI:

InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3

InChIKey:

DOEWDSDBFRHVAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)S(=O)(=O)C=CC#N
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)C=CC#N
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)S(=O)(=O)/C=C/C#N
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)/C=C/C#N
ACDLabs 12.01	O=S(=O)(\C=C\C#N)c1ccc(cc1)C

Name:

3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile;
BAY 11-7082

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).