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- ChemComp-ITE: 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one -

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Basic information

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

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Chemical information

Composition
Formula: C10H9N5O / Number of atoms: 25 / Formula weight: 215.211 / Formal charge: 0
Others

3s1g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ITE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3S1G
History
Create componentMay 27, 2011
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 12.01O=C2c3cc1nc(nc1cc3N=CN2)NC
CACTVS 3.370CNc1[nH]c2cc3C(=O)NC=Nc3cc2n1
OpenEye OEToolkits 1.7.2CNc1[nH]c2cc3c(cc2n1)N=CNC3=O

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SMILES CANONICAL

CACTVS 3.370CNc1[nH]c2cc3C(=O)NC=Nc3cc2n1
OpenEye OEToolkits 1.7.2CNc1[nH]c2cc3c(cc2n1)N=CNC3=O

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InChI

InChI 1.03InChI=1S/C10H9N5O/c1-11-10-14-7-2-5-6(3-8(7)15-10)12-4-13-9(5)16/h2-4H,1H3,(H2,11,14,15)(H,12,13,16)

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InChIKey

InChI 1.03DGRUEIDKEKQZFU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.22-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

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PDB entries

Showing all 3 items

PDB-3s1g:
tRNA-Guanine Transglycosylase in complex with lin-Benzohypoxanthine Inhibitor

PDB-4ghr:
TGT D102N mutant in complex with lin-benzohypoxanthine inhibitor

PDB-6yh2:
tRNA-guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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