BioLiP

PDB

BioLiP

PDB CCD ID:

LRW

Number of entries in BioLiP:

Chemical formula:

C10 H7 F3 O2

InChI:

InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+

InChIKey:

KSBWHDDGWSYETA-SNAWJCMRSA-N

SMILES:

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

Name:

(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid

ChEMBL:

CHEMBL2387748

ZINC:

ZINC000000119696

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).