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BioLiP

PDB CCD ID: IH8
Number of entries in BioLiP: 1
Chemical formula: C22 H20 N8 O
InChI: InChI=1S/C22H20N8O/c1-30-20(10-19(29-30)17-4-2-3-9-25-17)28-22(31)21-18(26-15-11-23-13-24-12-15)8-7-16(27-21)14-5-6-14/h2-4,7-14,26H,5-6H2,1H3,(H,28,31)
InChIKey: NDLIIFSQAHMVOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5
ACDLabs 12.01Cn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)c1ncccc1
OpenEye OEToolkits 2.0.7Cn1c(cc(n1)c2ccccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
Name:6-cyclopropyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBL: CHEMBL3642181
ZINC: ZINC000096167381
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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