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- ChemComp-AAQ: 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-i... -

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Basic information

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

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Chemical information

Composition
Formula: C19H21N7O / Number of atoms: 48 / Formula weight: 363.416 / Formal charge: 0
Others

3gc4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AAQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GC4
History
Create componentFeb 27, 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=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)CCNCc4ccccc4
CACTVS 3.341CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCc4ccccc4)c2n1)N
OpenEye OEToolkits 1.5.0CNc1[nH]c2cc3c(c(c2n1)CCNCc4ccccc4)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.341CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCc4ccccc4)c2n1)N
OpenEye OEToolkits 1.5.0CNc1[nH]c2cc3c(c(c2n1)CCNCc4ccccc4)N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C19H21N7O/c1-21-19-23-14-9-13-15(24-18(20)26-17(13)27)12(16(14)25-19)7-8-22-10-11-5-3-2-4-6-11/h2-6,9,22H,7-8,10H2,1H3,(H2,21,23,25)(H3,20,24,26,27)

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InChIKey

InChI 1.03OCMHTFVKOKFMET-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.5.06-amino-2-methylamino-4-[2-(phenylmethylamino)ethyl]-1,7-dihydroimidazo[5,4-g]quinazolin-8-one

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PDB entries

Showing all 1 items

PDB-3gc4:
tRNA-guanine transglycosylase in complex with inhibitor

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