BioLiP

PDB

BioLiP

PDB CCD ID:

A1IAM

Number of entries in BioLiP:

Chemical formula:

C21 H13 Cl O2 S

InChI:

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

InChIKey:

HKHKKZZFJJXUGK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc2c(sc(c3ccccc3)c2C(=O)c4ccc(Cl)cc4)c1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)Cl

Name:

(4-chlorophenyl)-(6-oxidanyl-2-phenyl-1-benzothiophen-3-yl)methanone;
(4-Chlorophenyl)[6-hydroxy-2-phenylbenzo[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).