BioLiP

PDB

BioLiP

PDB CCD ID:

V9J

Number of entries in BioLiP:

Chemical formula:

C20 H13 F O3 S

InChI:

InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H

InChIKey:

UDBMVVLTKJMPCJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2c3ccc(cc3sc2Oc4ccc(cc4)O)O)F
CACTVS 3.385	Oc1ccc(Oc2sc3cc(O)ccc3c2c4ccc(F)cc4)cc1
ACDLabs 12.01	c1c(ccc(c1)O)Oc3sc2c(ccc(c2)O)c3c4ccc(cc4)F

Name:

3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol

ChEMBL:

CHEMBL3763743

ZINC:

ZINC000142811360

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).