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BioLiP

PDB CCD ID: HZ6
Number of entries in BioLiP: 1
Chemical formula: C15 H22 N6 O2
InChI: InChI=1S/C15H22N6O2/c1-5-10(22)20-6-9(7-20)23-14-11-12(16)17-8-18-13(11)21(19-14)15(2,3)4/h8-9H,5-7H2,1-4H3,(H2,16,17,18)
InChIKey: RPAWNGSOLGHNNR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCC(=O)N1CC(C1)Oc1nn(c2ncnc(N)c21)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(C1)Oc2c3c(ncnc3n(n2)C(C)(C)C)N
CACTVS 3.385CCC(=O)N1CC(C1)Oc2nn(c3ncnc(N)c23)C(C)(C)C
Name:1-{3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)oxy]azetidin-1-yl}propan-1-one
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)(download the PDF file).
  • 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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