BioLiP

PDB

BioLiP

PDB CCD ID:

TWC

Number of entries in BioLiP:

Chemical formula:

C6 H7 F3 N2 O

InChI:

InChI=1S/C6H7F3N2O/c1-2-11-5(12)3-4(10-11)6(7,8)9/h2-3H2,1H3

InChIKey:

NESMTDYSHSBSJX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1N=C(CC1=O)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCN1C(=O)CC(=N1)C(F)(F)F
ACDLabs 12.01	FC(F)(F)C=1CC(=O)N(CC)N=1

Name:

2-ethyl-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one

ZINC:

ZINC000034477532

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).