BioLiP

PDB

BioLiP

PDB CCD ID:

A1ENG

Number of entries in BioLiP:

Chemical formula:

C4 H3 F3 N2 O

InChI:

InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-3(10)9-8-2/h1H2,(H,9,10)

InChIKey:

PMTWALQJNWEDLH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)C1=NNC(=O)C1
OpenEye OEToolkits 2.0.7	C1C(=NNC1=O)C(F)(F)F

Name:

3-(trifluoromethyl)-1,4-dihydropyrazol-5-one

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).