SEQ2FUN

BioLiP

PDB CCD ID: UQJ
Number of entries in BioLiP: 4
Chemical formula: C6 H7 F2 N3 O
InChI: InChI=1S/C6H7F2N3O/c1-11-2-3(6(9)12)4(10-11)5(7)8/h2,5H,1H3,(H2,9,12)
InChIKey: XNXCINUKGNQCEZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(C(N)=O)c(n1)C(F)F
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(F)F)C(=O)N
ACDLabs 12.01NC(=O)c1c(C(F)F)nn(c1)C
Name:3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
ChEMBL: CHEMBL4564314
ZINC: ZINC000083255316
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).