BioLiP

PDB

BioLiP

PDB CCD ID:

8JW

Number of entries in BioLiP:

Chemical formula:

C6 H5 F3 N2 O

InChI:

InChI=1S/C6H5F3N2O/c7-6(8,9)3-1-4(10)5(12)11-2-3/h1-2H,10H2,(H,11,12)

InChIKey:

UKJVAYOQXPDMHO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1=C(C(=O)NC=C1C(F)(F)F)N
CACTVS 3.385	NC1=CC(=CNC1=O)C(F)(F)F

Name:

3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one

ZINC:

ZINC000003181875

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).