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BioLiP

PDB CCD ID: 3BD
Number of entries in BioLiP: 1
Chemical formula: C20 H25 N9 O
InChI: InChI=1S/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)
InChIKey: CKLCIJCZOIDJQU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N)c1cc4c(nc1N)nc(nc4N3CCN(c2ncccn2)CC3)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)c1nc2c(cc(c(n2)N)C(=O)N)c(n1)N3CCN(CC3)c4ncccn4
CACTVS 3.341CC(C)(C)c1nc2nc(N)c(cc2c(n1)N3CCN(CC3)c4ncccn4)C(N)=O
Name:7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
DrugBank: DB07043
ZINC: ZINC000053683800
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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