BioLiP

PDB

BioLiP

PDB CCD ID:

OAT

Number of entries in BioLiP:

Chemical formula:

C25 H21 N O10 S2

InChI:

InChI=1S/C25H21NO10S2/c27-20-8-3-16(11-23(20)30)26(38(35,36)19-7-10-22(29)25(32)13-19)14-15-1-4-17(5-2-15)37(33,34)18-6-9-21(28)24(31)12-18/h1-13,27-32H,14H2

InChIKey:

IMBHNAVYXWHQLJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN(c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O)S(=O)(=O)c4ccc(c(c4)O)O
CACTVS 3.385	Oc1ccc(cc1O)N(Cc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3)[S](=O)(=O)c4ccc(O)c(O)c4
ACDLabs 12.01	Oc1ccc(cc1O)S(=O)(=O)N(Cc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1ccc(O)c(O)c1

Name:

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