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BioLiP

PDB CCD ID: K5R
Number of entries in BioLiP: 4
Chemical formula: C21 H21 N7 O2
InChI: InChI=1S/C21H21N7O2/c1-28(2)21(30)15-7-8-22-11-18(15)27-20(29)19-17(25-14-9-23-12-24-10-14)6-5-16(26-19)13-3-4-13/h5-13,25H,3-4H2,1-2H3,(H,27,29)
InChIKey: JUNZHJXKKCZELA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
CACTVS 3.385CN(C)C(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
ACDLabs 12.01O=C(Nc1cnccc1C(=O)N(C)C)c1nc(ccc1Nc1cncnc1)C1CC1
Name:6-cyclopropyl-N-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBL: CHEMBL3685450
ZINC: ZINC000169701676
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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