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- ChemComp-BK1: 1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: BK1
NameName: 1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms: 4-Amino-1-iso-propyl-3-(1-naphthylmethyl)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

3i7b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BK1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I7B
History
Create componentJul 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(nc2Cc4c3ccccc3ccc4)C(C)C)N
CACTVS 3.352CC(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
OpenEye OEToolkits 1.7.0CC(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.352CC(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
OpenEye OEToolkits 1.7.0CC(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)

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InChIKey

InChI 1.03QFGDRGRJMYSRIW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.023-(naphthalen-1-ylmethyl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.6.13-(naphthalen-1-ylmethyl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine

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PDB entries

Showing all 2 items

PDB-3i7b:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor NM-PP1

PDB-3ncg:
Activated Calcium-Dependent Protein Kinase 1 from Cryptosporidium parvum (CpCDPK1) in complex with bumped kinase inhibitor NM-PP1

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