BioLiP

PDB

BioLiP

PDB CCD ID:

A1IAG

Number of entries in BioLiP:

Chemical formula:

C21 H13 Br O3 S

InChI:

InChI=1S/C21H13BrO3S/c22-14-3-1-2-13(10-14)20(25)19-17-9-8-16(24)11-18(17)26-21(19)12-4-6-15(23)7-5-12/h1-11,23-24H

InChIKey:

FZTODPPHGNNGPG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4cccc(Br)c4
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Br)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O

Name:

(3-bromophenyl)-[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]methanone;
(3-Bromophenyl)[6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]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).