BioLiP

PDB

BioLiP

PDB CCD ID:

O9R

Number of entries in BioLiP:

Chemical formula:

C25 H21 N O8 S2

InChI:

InChI=1S/C25H21NO8S2/c27-18-8-6-17(7-9-18)22-13-23(29)24(30)14-25(22)36(33,34)26-15-16-4-10-20(11-5-16)35(31,32)21-3-1-2-19(28)12-21/h1-14,26-30H,15H2

InChIKey:

GAYXUPABCIZYGF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S](=O)(=O)c4cccc(O)c4
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3cc(c(cc3c4ccc(cc4)O)O)O)O
ACDLabs 12.01	O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)cc1c1ccc(O)cc1

Name:

4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-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).