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- ChemComp-PP2: 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: PP2
NameName: 1-tert-butyl-3-(4-chloro-phenyl)-1H-pyrazolo[3,4-D]pyrimidin-4-ylamine

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Chemical information

Composition
Formula: C15H17ClN5 / Number of atoms: 38 / Formula weight: 302.782 / Formal charge: 1
Others

1qpe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PP2 / Model coordinates PDB-ID: 1QPE
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Clc3ccc(c1[nH+]n(c2ncnc(c12)N)C(C)(C)C)cc3
CACTVS 3.341CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13
OpenEye OEToolkits 1.5.0CC(C)(C)n1c2c(c([nH+]1)c3ccc(cc3)Cl)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13
OpenEye OEToolkits 1.5.0CC(C)(C)n1c2c(c([nH+]1)c3ccc(cc3)Cl)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1

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InChIKey

InChI 1.03PBBRWFOVCUAONR-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.044-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium
OpenEye OEToolkits 1.5.01-tert-butyl-3-(4-chlorophenyl)pyrazolo[4,5-e]pyrimidin-2-ium-4-amine

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PDB entries

Showing all 6 items

PDB-1qpe:
STRUCTURAL ANALYSIS OF THE LYMPHOCYTE-SPECIFIC KINASE LCK IN COMPLEX WITH NON-SELECTIVE AND SRC FAMILY SELECTIVE KINASE INHIBITORS

PDB-2zv9:
Lyn Tyrosine Kinase Domain-PP2 complex

PDB-3geq:
Structural basis for the chemical rescue of Src kinase activity

PDB-3sxs:
Crystal structure of BMX non-receptor tyrosine kinase complexed with PP2

PDB-4few:
Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor pyrazolopyrimidine PP2

PDB-9ix1:
Crystal structure of the mouse RIP3 kinase domain in complexed with PP2

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