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- ChemComp-UWA: 3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyrazolo[3,4-d]... -

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Basic information

EntryDatabase: PDB chemical components / ID: UWA
NameName: 3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C21H23N5O / Number of atoms: 50 / Formula weight: 361.44 / Formal charge: 0
Others

4wg3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UWA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WG3
History
Create componentSep 22, 2014
Initial releaseOct 15, 2014
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01n1c(c2c(nc1)n(nc2c4cc3cc(OCC)ccc3cc4)CC(C)C)N
CACTVS 3.385CCOc1ccc2ccc(cc2c1)c3nn(CC(C)C)c4ncnc(N)c34
OpenEye OEToolkits 1.9.2CCOc1ccc2ccc(cc2c1)c3c4c(ncnc4n(n3)CC(C)C)N

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc2ccc(cc2c1)c3nn(CC(C)C)c4ncnc(N)c34
OpenEye OEToolkits 1.9.2CCOc1ccc2ccc(cc2c1)c3c4c(ncnc4n(n3)CC(C)C)N

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InChI

InChI 1.03InChI=1S/C21H23N5O/c1-4-27-17-8-7-14-5-6-15(9-16(14)10-17)19-18-20(22)23-12-24-21(18)26(25-19)11-13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H2,22,23,24)

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InChIKey

InChI 1.03AEVLTZJWDLNUCI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.9.23-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-4wg3:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1610

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