BioLiP

PDB

BioLiP

PDB CCD ID:

K2P

Number of entries in BioLiP:

Chemical formula:

C8 H5 F3 O3

InChI:

InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)

InChIKey:

JMYSPFGUBNENSE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1ccc(c(c1)OC(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C(=O)O)OC(F)(F)F
CACTVS 3.385	OC(=O)c1ccccc1OC(F)(F)F

Name:

2-(trifluoromethoxy)benzoic acid

ZINC:

ZINC000000167135

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).