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BioLiP

PDB CCD ID: IF5
Number of entries in BioLiP: 4
Chemical formula: C22 H19 N7 O
InChI: InChI=1S/C22H19N7O/c30-22(28-20-10-11-25-29(20)17-4-2-1-3-5-17)21-19(26-16-12-23-14-24-13-16)9-8-18(27-21)15-6-7-15/h1-5,8-15,26H,6-7H2,(H,28,30)
InChIKey: NDIGSJHLVCILCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccnn1c1ccccc1)c1nc(ccc1Nc1cncnc1)C1CC1
CACTVS 3.385O=C(Nc1ccnn1c2ccccc2)c3nc(ccc3Nc4cncnc4)C5CC5
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(ccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
Name:6-cyclopropyl-N-(1-phenyl-1H-pyrazol-5-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).
  • 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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