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- ChemComp-PK3: 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: PK3
NameName: 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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Chemical information

Composition
Formula: C12H14N6O2 / Number of atoms: 34 / Formula weight: 274.279 / Formal charge: 0
Others

3eou

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PK3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EOU
History
Create componentOct 2, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / PubChem / PubChem_TPharma / 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 10.04O=C3NC(=Nc2c(c1nc(nc1cc23)NC)CCO)N
CACTVS 3.341CNc1[nH]c2c(CCO)c3N=C(N)NC(=O)c3cc2n1
OpenEye OEToolkits 1.5.0CNc1[nH]c2c(n1)cc3c(c2CCO)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.341CNc1[nH]c2c(CCO)c3N=C(N)NC(=O)c3cc2n1
OpenEye OEToolkits 1.5.0CNc1[nH]c2c(n1)cc3c(c2CCO)N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C12H14N6O2/c1-14-12-15-7-4-6-8(16-11(13)18-10(6)20)5(2-3-19)9(7)17-12/h4,19H,2-3H2,1H3,(H2,14,15,17)(H3,13,16,18,20)

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InChIKey

InChI 1.03VKUWLKQBGXDONE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.5.06-amino-4-(2-hydroxyethyl)-2-methylamino-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

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PDB entries

Showing all 1 items

PDB-3eou:
tRNA-guanine transglycosylase in complex with 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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