BioLiP

PDB

BioLiP

PDB CCD ID:

A1A40

Number of entries in BioLiP:

Chemical formula:

C16 H8 F4 O3 S

InChI:

InChI=1S/C16H8F4O3S/c1-23-14-12(19)8(5-9(18)13(14)20)11-7-3-2-6(17)4-10(7)24-15(11)16(21)22/h2-5H,1H3,(H,21,22)

InChIKey:

FXLDAQFHCAENIV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1c(F)c(F)cc(c1F)c2c(sc3cc(F)ccc23)C(O)=O
OpenEye OEToolkits 2.0.7	COc1c(c(cc(c1F)F)c2c3ccc(cc3sc2C(=O)O)F)F
ACDLabs 14.52	Fc1cc(c2c3ccc(F)cc3sc2C(=O)O)c(F)c(OC)c1F

Name:

(3M)-6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid

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).