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- ChemComp-OAW: 2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)pteridin-7(... -

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Basic information

EntryDatabase: PDB chemical components / ID: OAW
NameName: 2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one

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Chemical information

Composition
Formula: C13H15N7O / Number of atoms: 36 / Formula weight: 285.305 / Formal charge: 0
Others

3oaw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OAW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OAW
History
Create componentAug 11, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 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 12.01O=C2C(=Nc1c(nc(nc1C)N)N2C(C)C)c3cnnc3
CACTVS 3.370CC(C)N1C(=O)C(=Nc2c(C)nc(N)nc12)c3c[nH]nc3
OpenEye OEToolkits 1.7.0Cc1c2c(nc(n1)N)N(C(=O)C(=N2)c3c[nH]nc3)C(C)C

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SMILES CANONICAL

CACTVS 3.370CC(C)N1C(=O)C(=Nc2c(C)nc(N)nc12)c3c[nH]nc3
OpenEye OEToolkits 1.7.0Cc1c2c(nc(n1)N)N(C(=O)C(=N2)c3c[nH]nc3)C(C)C

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InChI

InChI 1.03InChI=1S/C13H15N7O/c1-6(2)20-11-9(7(3)17-13(14)19-11)18-10(12(20)21)8-4-15-16-5-8/h4-6H,1-3H3,(H,15,16)(H2,14,17,19)

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InChIKey

InChI 1.03YIFGKPFEGAUADP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-4-methyl-8-(propan-2-yl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one
OpenEye OEToolkits 1.7.02-azanyl-4-methyl-8-propan-2-yl-6-(1H-pyrazol-4-yl)pteridin-7-one

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PDB entries

Showing all 1 items

PDB-3oaw:
4-Methylpteridineones as Orally Active and Selective PI3K/mTOR Dual Inhibitors

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