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- ChemComp-UW9: 1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: UW9
NameName: 1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C24H30N6O / Number of atoms: 61 / Formula weight: 418.535 / Formal charge: 0
Others

3v5t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UW9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V5T
History
Create componentDec 23, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(nc2c4cc3ccc(OCC)cc3cc4)CC(N(C)C)C(C)C)N
CACTVS 3.370CCOc1ccc2cc(ccc2c1)c3nn(C[CH](C(C)C)N(C)C)c4ncnc(N)c34
OpenEye OEToolkits 1.7.6CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC(C(C)C)N(C)C)N

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SMILES CANONICAL

CACTVS 3.370CCOc1ccc2cc(ccc2c1)c3nn(C[C@H](C(C)C)N(C)C)c4ncnc(N)c34
OpenEye OEToolkits 1.7.6CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)C[C@H](C(C)C)N(C)C)N

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InChI

InChI 1.03InChI=1S/C24H30N6O/c1-6-31-19-10-9-16-11-18(8-7-17(16)12-19)22-21-23(25)26-14-27-24(21)30(28-22)13-20(15(2)3)29(4)5/h7-12,14-15,20H,6,13H2,1-5H3,(H2,25,26,27)/t20-/m1/s1

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InChIKey

InChI 1.03UPGKXNICLSVZDA-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.61-[(2S)-2-(dimethylamino)-3-methyl-butyl]-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-3v5t:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1299

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