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- ChemComp-OA3: 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: OA3
NameName: 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one

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Chemical information

Composition
Formula: C10H13N3O / Number of atoms: 27 / Formula weight: 191.23 / Formal charge: 0
Others

2w6o

Type: non-polymer / Three letter code: OA3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W6O
History
Create componentDec 18, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C2c1c(ncnc1N)CC(C2)(C)C
CACTVS 3.352CC1(C)CC(=O)c2c(N)ncnc2C1
OpenEye OEToolkits 1.6.1CC1(Cc2c(c(ncn2)N)C(=O)C1)C

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SMILES CANONICAL

CACTVS 3.352CC1(C)CC(=O)c2c(N)ncnc2C1
OpenEye OEToolkits 1.6.1CC1(Cc2c(c(ncn2)N)C(=O)C1)C

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InChI

InChI 1.03InChI=1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)

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InChIKey

InChI 1.03DYPFWRCGECJCBK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
OpenEye OEToolkits 1.6.14-amino-7,7-dimethyl-6,8-dihydroquinazolin-5-one

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PDB entries

Showing all 1 items

PDB-2w6o:
Crystal structure of Biotin carboxylase from E. coli in complex with 4-Amino-7,7-dimethyl-7,8-dihydro-quinazolinone fragment

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