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BioLiP

PDB CCD ID: KE6
Number of entries in BioLiP: 4
Chemical formula: C17 H19 N7 O
InChI: InChI=1S/C17H19N7O/c1-11(2)24-7-6-15(23-24)22-17(25)16-14(5-4-12(3)20-16)21-13-8-18-10-19-9-13/h4-11,21H,1-3H3,(H,22,23,25)
InChIKey: STOYVUDXBUTBHU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc3cncnc3)n1
ACDLabs 12.01CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc2cncnc2)n1
OpenEye OEToolkits 2.0.7Cc1ccc(c(n1)C(=O)Nc2ccn(n2)C(C)C)Nc3cncnc3
Name:6-methyl-N-[1-(propan-2-yl)-1H-pyrazol-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-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)(download the PDF file).
  • 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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