BioLiP

PDB

BioLiP

PDB CCD ID:

8KM

Number of entries in BioLiP:

Chemical formula:

C18 H18 N2 O2 S

InChI:

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

InChIKey:

PVSUTUAFYDGUTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(C[S](=O)(=O)Nc2ccc(C#N)c(c2)C3CC3)cc1
ACDLabs 12.01	C1CC1c2c(ccc(c2)NS(Cc3ccc(cc3)C)(=O)=O)C#N
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)CS(=O)(=O)Nc2ccc(c(c2)C3CC3)C#N

Name:

N-(4-cyano-3-cyclopropylphenyl)-1-(4-methylphenyl)methanesulfonamide

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).