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BioLiP

PDB CCD ID: IJD
Number of entries in BioLiP: 4
Chemical formula: C25 H27 N9 O
InChI: InChI=1S/C25H27N9O/c1-33(2)11-12-34-23(13-22(32-34)20-5-3-4-10-28-20)31-25(35)24-21(29-18-14-26-16-27-15-18)9-8-19(30-24)17-6-7-17/h3-5,8-10,13-17,29H,6-7,11-12H2,1-2H3,(H,31,35)
InChIKey: YQBHCXNSRTWRPM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5
OpenEye OEToolkits 2.0.7CN(C)CCn1c(cc(n1)c2ccccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
ACDLabs 12.01CN(C)CCn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)c1ccccn1
Name:6-cyclopropyl-N-{1-[2-(dimethylamino)ethyl]-3-(pyridin-2-yl)-1H-pyrazol-5-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBL: CHEMBL3639410
ZINC: ZINC000096167385
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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