SEQ2FUN

BioLiP

PDB CCD ID: 5S9
Number of entries in BioLiP: 1
Chemical formula: C11 H9 F2 N3 O
InChI: InChI=1S/C11H9F2N3O/c1-16-10(4-5-14-16)11(17)15-9-3-2-7(12)6-8(9)13/h2-6H,1H3,(H,15,17)
InChIKey: IHVMTGWVPFOMFY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nccc1C(=O)Nc2ccc(F)cc2F
OpenEye OEToolkits 2.0.4Cn1c(ccn1)C(=O)Nc2ccc(cc2F)F
Name:~{N}-[2,4-bis(fluoranyl)phenyl]-2-methyl-pyrazole-3-carboxamide
ChEMBL: CHEMBL3818519
ZINC: ZINC000001429182

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).