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BioLiP

PDB CCD ID: KS4
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N5 O2
InChI: InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)
InChIKey: ITOYZJGFTNTKKR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n1c(c2c(nc1)n(nc2c3ccc(OC)c(OC)c3)C4CCC4)N
CACTVS 3.341COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4)N
Name:1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL1233881
DrugBank: DB08053
ZINC: ZINC000008581973
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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