BioLiP

PDB

BioLiP

PDB CCD ID:

X1H

Number of entries in BioLiP:

Chemical formula:

C22 H16 O4 S

InChI:

InChI=1S/C22H16O4S/c1-26-17-9-4-13(5-10-17)21(25)20-18-11-8-16(24)12-19(18)27-22(20)14-2-6-15(23)7-3-14/h2-12,23-24H,1H3

InChIKey:

PYIMIJKXPOXOFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
ACDLabs 10.04	O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c4ccc(OC)cc4
OpenEye OEToolkits 1.6.1	COc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O

Name:

[6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOTHIOPHEN-3-YL](4-METHOXYPHENYL)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).