BioLiP

PDB

BioLiP

PDB CCD ID:

6QW

Number of entries in BioLiP:

Chemical formula:

C26 H31 N O4 S2

InChI:

InChI=1S/C26H31NO4S2/c1-20(2)17-27(33(30,31)19-22-8-6-5-7-9-22)18-23-10-15-26(21(3)16-23)24-11-13-25(14-12-24)32(4,28)29/h5-16,20H,17-19H2,1-4H3

InChIKey:

CMVNZKHEXHXTEM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	Cc1cc(ccc1c2ccc(cc2)S(=O)(=O)C)CN(CC(C)C)S(=O)(=O)Cc3ccccc3
CACTVS 3.385	CC(C)CN(Cc1ccc(c(C)c1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3

Name:

~{N}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-~{N}-(2-methylpropyl)-1-phenyl-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).