BioLiP

PDB

BioLiP

PDB CCD ID:

A1IAI

Number of entries in BioLiP:

Chemical formula:

C21 H14 O4 S

InChI:

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

InChIKey:

CTMKIRXPVZYQJP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)O)O

Name:

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

ChEMBL:

CHEMBL3754181

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).