BioLiP

PDB

BioLiP

PDB CCD ID:

4VK

Number of entries in BioLiP:

Chemical formula:

C20 H19 N O3 S

InChI:

InChI=1S/C20H19NO3S/c22-15-17-5-4-6-19(13-17)18-11-9-16(10-12-18)14-21-25(23,24)20-7-2-1-3-8-20/h1-13,21-22H,14-15H2

InChIKey:

COEMTPKQUSKJIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3cc(S(=O)(=O)NCc2ccc(c1cc(ccc1)CO)cc2)ccc3
CACTVS 3.385	OCc1cccc(c1)c2ccc(CN[S](=O)(=O)c3ccccc3)cc2
OpenEye OEToolkits 1.9.2	c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)c3cccc(c3)CO

Name:

N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide

ZINC:

ZINC000584905110

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).