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BioLiP

PDB CCD ID: JCP
Number of entries in BioLiP: 4
Chemical formula: C20 H19 N7 O2
InChI: InChI=1S/C20H19N7O2/c1-21-19(28)14-6-7-22-10-17(14)27-20(29)18-16(25-13-8-23-11-24-9-13)5-4-15(26-18)12-2-3-12/h4-12,25H,2-3H2,1H3,(H,21,28)(H,27,29)
InChIKey: QJUBZPIVEQSLKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
CACTVS 3.385CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
ACDLabs 12.01O=C(Nc1cnccc1C(=O)NC)c1nc(ccc1Nc1cncnc1)C1CC1
Name:6-cyclopropyl-N-[4-(methylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBL: CHEMBL2180403
ZINC: ZINC000095579303
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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