BioLiP

PDB

BioLiP

PDB CCD ID:

TJ0

Number of entries in BioLiP:

Chemical formula:

C12 H11 F3 N2 O2

InChI:

InChI=1S/C12H11F3N2O2/c13-12(14,15)9-4-2-1-3-8(9)11(19)17-6-5-16-10(18)7-17/h1-4H,5-7H2,(H,16,18)

InChIKey:

JQOVYBILMPXMLQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1ccccc1C(=O)N2CCNC(=O)C2
ACDLabs 12.01	O=C1CN(CCN1)C(=O)c1ccccc1C(F)(F)F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(=O)N2CCNC(=O)C2)C(F)(F)F

Name:

4-[2-(trifluoromethyl)benzoyl]piperazin-2-one

ZINC:

ZINC000032732014

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).