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BioLiP

PDB CCD ID: IEN
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N8 O
InChI: InChI=1S/C21H18N8O/c30-21(28-19-8-10-25-29(19)18-3-1-2-9-24-18)20-17(26-15-11-22-13-23-12-15)7-6-16(27-20)14-4-5-14/h1-3,6-14,26H,4-5H2,(H,28,30)
InChIKey: ICLOLUJQHKQENN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccnn1c1ncccc1)c1nc(ccc1Nc1cncnc1)C1CC1
OpenEye OEToolkits 2.0.7c1ccnc(c1)n2c(ccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
CACTVS 3.385O=C(Nc1ccnn1c2ccccn2)c3nc(ccc3Nc4cncnc4)C5CC5
Name:6-cyclopropyl-N-[1-(pyridin-2-yl)-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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