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BioLiP

PDB CCD ID: K10
Number of entries in BioLiP: 1
Chemical formula: C18 H23 N5
InChI: InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)
InChIKey: QUPXEJURIFFVSX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ccc(C)c(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N)C
ACDLabs 10.04n1c(c2c(nc1)n(nc2Cc3cc(ccc3C)C)C(C)(C)C)N
Name:1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE
ChEMBL: CHEMBL411930
DrugBank: DB08035
ZINC: ZINC000029050717
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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