BioLiP

PDB

BioLiP

PDB CCD ID:

TA7

Number of entries in BioLiP:

Chemical formula:

C11 H9 F3 O3

InChI:

InChI=1S/C11H9F3O3/c1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3

InChIKey:

NNEIYSHJFCLFES-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370 OpenEye OEToolkits 1.7.0	COc1ccc(cc1)C(=O)CC(=O)C(F)(F)F
ACDLabs 12.01	FC(F)(F)C(=O)CC(=O)c1ccc(OC)cc1

Name:

4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione

ZINC:

ZINC000100034341

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).