SEQ2FUN

BioLiP

PDB CCD ID: T9Y
Number of entries in BioLiP: 1
Chemical formula: C7 H7 F3 N2 O2
InChI: InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKey: VYXIHSAEOXPAEY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCOC(=O)c1cn[nH]c1C(F)(F)F
ACDLabs 12.01c1c(c(C(F)(F)F)nn1)C(OCC)=O
Name:ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
ChEMBL: CHEMBL1607482
ZINC: ZINC000008729928
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).