BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRN

Number of entries in BioLiP:

Chemical formula:

C18 H18 N2 O2 S

InChI:

InChI=1S/C18H18N2O2S/c1-13-2-8-17(9-3-13)23(21,22)20-12-14-4-5-16(11-19)18(10-14)15-6-7-15/h2-5,8-10,15,20H,6-7,12H2,1H3

InChIKey:

VUDOMXANWQBNKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)NCc2ccc(c(c2)C3CC3)C#N
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)NCc2ccc(C#N)c(c2)C3CC3

Name:

~{N}-[(4-cyano-3-cyclopropyl-phenyl)methyl]-4-methyl-benzenesulfonamide

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).