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BioLiP

PDB CCD ID: A1BQ9
Number of entries in BioLiP: 1
Chemical formula: C16 H14 F2 N4 O
InChI: InChI=1S/C16H14F2N4O/c1-22-12-7-3-2-6-11(12)14(21-22)15(23)20-10-16(17,18)13-8-4-5-9-19-13/h2-9H,10H2,1H3,(H,20,23)
InChIKey: CKEMLAIIJWKKOM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(C(=O)NCC(F)(F)c2ccccn2)c3ccccc13
ACDLabs 14.52FC(F)(CNC(=O)c1nn(C)c2ccccc21)c1ccccn1
OpenEye OEToolkits 3.1.0.0Cn1c2ccccc2c(n1)C(=O)NCC(c3ccccn3)(F)F
Name:N-[2,2-difluoro-2-(pyridin-2-yl)ethyl]-1-methyl-1H-indazole-3-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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