BioLiP

PDB

BioLiP

PDB CCD ID:

A04

Number of entries in BioLiP:

Chemical formula:

C12 H7 F3 O4

InChI:

InChI=1S/C12H7F3O4/c13-12(14,15)19-9-4-2-1-3-7(9)8-5-6-10(18-8)11(16)17/h1-6H,(H,16,17)

InChIKey:

PSLFQKRPFOCZHR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)c1oc(cc1)c2ccccc2OC(F)(F)F
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)c2ccc(o2)C(=O)O)OC(F)(F)F
ACDLabs 10.04	O=C(O)c2oc(c1c(OC(F)(F)F)cccc1)cc2

Name:

5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID

ChEMBL:

CHEMBL199441

DrugBank:

DB07304

ZINC:

ZINC000004658787

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).