BioLiP

PDB

BioLiP

PDB CCD ID:

OE0

Number of entries in BioLiP:

Chemical formula:

C20 H19 N O6 S

InChI:

InChI=1S/C20H19NO6S/c22-17-7-5-15(10-19(17)24)9-13-1-3-14(4-2-13)12-21-28(26,27)16-6-8-18(23)20(25)11-16/h1-8,10-11,21-25H,9,12H2

InChIKey:

WNFFMCJBFDREPV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2)cc1O
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3ccc(c(c3)O)O
ACDLabs 12.01	Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(Cc2ccc(O)c(O)c2)cc1

Name:

N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide

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).