BioLiP

PDB

BioLiP

PDB CCD ID:

7EQ

Number of entries in BioLiP:

Chemical formula:

C16 H10 F2 O3 S

InChI:

InChI=1S/C16H10F2O3S/c17-13-7-9(19)1-3-11(13)15-5-6-16(22(15)21)12-4-2-10(20)8-14(12)18/h1-8,19-20H

InChIKey:

GMLSANCLAZBGAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(cc1O)F)C2=CC=C(S2=O)c3ccc(cc3F)O
CACTVS 3.385	Oc1ccc(c(F)c1)C2=CC=C(c3ccc(O)cc3F)[S]2=O
ACDLabs 12.01	Oc1ccc(c(c1)F)C=2S(C(=CC=2)c3c(F)cc(O)cc3)=O

Name:

2,5-bis(2-fluoro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one

ZINC:

ZINC000584905372

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).