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BioLiP

PDB CCD ID: KA0
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N5 O3
InChI: InChI=1S/C18H21N5O3/c1-18(2,3)23-15-12(8-19-23)16(24)21-17(20-15)22(4)9-11-5-6-13-14(7-11)26-10-25-13/h5-8H,9-10H2,1-4H3,(H,20,21,24)
InChIKey: HNJXZNHWBQNLOM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)n1c2c(cn1)C(=O)NC(=N2)N(C)Cc3ccc4c(c3)OCO4
CACTVS 3.385CN(Cc1ccc2OCOc2c1)C3=Nc4n(ncc4C(=O)N3)C(C)(C)C
Name:6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-~{tert}-butyl-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one
ZINC: ZINC000058172512
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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