BioLiP

PDB

BioLiP

PDB CCD ID:

A1ES3

Number of entries in BioLiP:

Chemical formula:

C10 H9 F3 O2

InChI:

InChI=1S/C10H9F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-2,4-5H,3,6H2,(H,14,15)

InChIKey:

OEIUMLSCWINLBB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCc1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCC(=O)O)C(F)(F)F

Name:

3-[4-(trifluoromethyl)phenyl]propanoic 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).