BioLiP

PDB

BioLiP

PDB CCD ID:

A1IAN

Number of entries in BioLiP:

Chemical formula:

C21 H13 Cl O2 S

InChI:

InChI=1S/C21H13ClO2S/c22-15-9-5-13(6-10-15)20(24)19-17-3-1-2-4-18(17)25-21(19)14-7-11-16(23)12-8-14/h1-12,23H

InChIKey:

HTZYRZQECOXVQX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c(s2)c3ccc(cc3)O)C(=O)c4ccc(cc4)Cl
CACTVS 3.385	Oc1ccc(cc1)c2sc3ccccc3c2C(=O)c4ccc(Cl)cc4

Name:

(4-chlorophenyl)-[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone;
(4-Chlorophenyl)[2-(4-hydroxyphenyl)benzo[b]thiophen3-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).