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- ChemComp-BK2: 1-tert-butyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: BK2
NameName: 1-tert-butyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms: 4-Amino-1-tert-butyl-3-(2-naphthyl)pyrazolo[3,4-d]pyrimidine

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Chemical information

Composition
Formula: C19H19N5 / Number of atoms: 43 / Formula weight: 317.388 / Formal charge: 0
Others

3i7c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BK2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I7C
History
Create componentJul 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 11.02n1c(c2c(nc1)n(nc2c4cc3ccccc3cc4)C(C)(C)C)N
CACTVS 3.352CC(C)(C)n1nc(c2ccc3ccccc3c2)c4c(N)ncnc14
OpenEye OEToolkits 1.7.0CC(C)(C)n1c2c(c(n1)c3ccc4ccccc4c3)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.352CC(C)(C)n1nc(c2ccc3ccccc3c2)c4c(N)ncnc14
OpenEye OEToolkits 1.7.0CC(C)(C)n1c2c(c(n1)c3ccc4ccccc4c3)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-9-8-12-6-4-5-7-13(12)10-14/h4-11H,1-3H3,(H2,20,21,22)

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InChIKey

InChI 1.03ILKDWZKZLIHMFM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.021-tert-butyl-3-(naphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.6.11-tert-butyl-3-naphthalen-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-3i7c:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor NA-PP2

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