BioLiP

PDB

BioLiP

PDB CCD ID:

LE0

Number of entries in BioLiP:

Chemical formula:

C11 H9 F3 O4

InChI:

InChI=1S/C11H9F3O4/c12-11(13,14)7-3-1-2-6(4-7)5-8(9(15)16)10(17)18/h1-4,8H,5H2,(H,15,16)(H,17,18)

InChIKey:

XSRNMILKEJWHAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C(Cc1cccc(c1)C(F)(F)F)C(O)=O
ACDLabs 12.01	FC(F)(F)c1cccc(CC(C(=O)O)C(=O)O)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(F)(F)F)CC(C(=O)O)C(=O)O

Name:

{[3-(trifluoromethyl)phenyl]methyl}propanedioic 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).