BioLiP

PDB

BioLiP

PDB CCD ID:

7ES

Number of entries in BioLiP:

Chemical formula:

C16 H10 F2 O2 S

InChI:

InChI=1S/C16H10F2O2S/c17-14-7-9(19)1-3-11(14)12-5-6-21-16(12)13-4-2-10(20)8-15(13)18/h1-8,19-20H

InChIKey:

KKTKAMKVBQSPOV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(cc1O)F)c2ccsc2c3ccc(cc3F)O
CACTVS 3.385	Oc1ccc(c(F)c1)c2sccc2c3ccc(O)cc3F
ACDLabs 12.01	Oc1cc(F)c(cc1)c3c(c2ccc(cc2F)O)ccs3

Name:

4,4'-(thiene-2,3-diyl)bis(3-fluorophenol)

ChEMBL:

CHEMBL2332572

ZINC:

ZINC000095587727

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).