BioLiP

PDB

BioLiP

PDB CCD ID:

A1IAJ

Number of entries in BioLiP:

Chemical formula:

C21 H14 O4 S

InChI:

InChI=1S/C21H14O4S/c22-13-7-5-12(6-8-13)21-19(16-10-9-14(23)11-18(16)26-21)20(25)15-3-1-2-4-17(15)24/h1-11,22-24H

InChIKey:

OQGOSHZJAKDQGK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O)O
CACTVS 3.385	Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccccc4O

Name:

(2-hydroxyphenyl)-[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]methanone;
[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl](2-hydroxyphenyl)methanone

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).