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- ChemComp-810: ethyl [2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 810
NameName: ethyl [2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl]carbamate

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Chemical information

Composition
Formula: C13H14N6O3 / Number of atoms: 36 / Formula weight: 302.289 / Formal charge: 0
Others

5jgm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 810 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JGM
History
Create componentApr 20, 2016
Initial releaseMay 10, 2017
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=C1NC(=Nc3c1cc2nc(nc2c3)NC)NC(=O)OCC
CACTVS 3.385CCOC(=O)NC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1
OpenEye OEToolkits 2.0.4CCOC(=O)NC1=Nc2cc3c(cc2C(=O)N1)[nH]c(n3)NC

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)NC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1
OpenEye OEToolkits 2.0.4CCOC(=O)NC1=Nc2cc3c(cc2C(=O)N1)[nH]c(n3)NC

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InChI

InChI 1.03InChI=1S/C13H14N6O3/c1-3-22-13(21)19-12-15-7-5-9-8(16-11(14-2)17-9)4-6(7)10(20)18-12/h4-5H,3H2,1-2H3,(H2,14,16,17)(H2,15,18,19,20,21)

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InChIKey

InChI 1.03KXOJIFFEGXMDQZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl [2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl]carbamate
OpenEye OEToolkits 2.0.4ethyl ~{N}-[2-(methylamino)-8-oxidanylidene-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5jgm:
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with ethyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl)carbamate

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