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- ChemComp-2MQ: 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2MQ
NameName: 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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Chemical information

Composition
Formula: C12H15N7O / Number of atoms: 35 / Formula weight: 273.294 / Formal charge: 0
Others

3gc5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2MQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GC5
History
Create componentMar 2, 2009
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)CCN)N
CACTVS 3.341CNc1[nH]c2c(CCN)c3N=C(N)NC(=O)c3cc2n1
OpenEye OEToolkits 1.5.0CNc1[nH]c2c(n1)cc3c(c2CCN)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.341CNc1[nH]c2c(CCN)c3N=C(N)NC(=O)c3cc2n1
OpenEye OEToolkits 1.5.0CNc1[nH]c2c(n1)cc3c(c2CCN)N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C12H15N7O/c1-15-12-16-7-4-6-8(17-11(14)19-10(6)20)5(2-3-13)9(7)18-12/h4H,2-3,13H2,1H3,(H2,15,16,18)(H3,14,17,19,20)

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InChIKey

InChI 1.03GERXMHCMTFTAGY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-amino-4-(2-aminoethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.5.06-amino-4-(2-aminoethyl)-2-methylamino-3,7-dihydropyrimido[5,6-f]benzimidazol-8-one

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PDB entries

Showing all 1 items

PDB-3gc5:
tRNA-guanine transglycosylase in complex with 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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