BioLiP

PDB

BioLiP

PDB CCD ID:

M7I

Number of entries in BioLiP:

Chemical formula:

C13 H11 F3 N2 O2

InChI:

InChI=1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-17-11(19)12(20)18-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)

InChIKey:

YIASGIMSIFVHQL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1ccc(CCC2=CNC(=O)C(=O)N2)cc1
ACDLabs 12.01	O=C1NC(CCc2ccc(cc2)C(F)(F)F)=CNC1=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCC2=CNC(=O)C(=O)N2)C(F)(F)F

Name:

5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyrazine-2,3-dione

ChEMBL:

CHEMBL5194769

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).