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- ChemComp-2YW: methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2YW
NameName: methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate

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Chemical information

Composition
Formula: C19H18N6O3 / Number of atoms: 46 / Formula weight: 378.385 / Formal charge: 0
Others

4q8u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2YW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q8U
History
Create componentApr 29, 2014
Initial releaseMay 20, 2015
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=C(OC)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
CACTVS 3.385COC(=O)c1ccc(CCNc2[nH]c3cc4C(=O)NC(=Nc4cc3n2)N)cc1
OpenEye OEToolkits 1.7.6COC(=O)c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1ccc(CCNc2[nH]c3cc4C(=O)NC(=Nc4cc3n2)N)cc1
OpenEye OEToolkits 1.7.6COC(=O)c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N

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InChI

InChI 1.03InChI=1S/C19H18N6O3/c1-28-17(27)11-4-2-10(3-5-11)6-7-21-19-23-14-8-12-13(9-15(14)24-19)22-18(20)25-16(12)26/h2-5,8-9H,6-7H2,1H3,(H2,21,23,24)(H3,20,22,25,26)

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InChIKey

InChI 1.03OYIIDOTURROWKC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate
OpenEye OEToolkits 1.7.6methyl 4-[2-[(6-azanyl-8-oxidanylidene-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoate

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PDB entries

Showing all 1 items

PDB-4q8u:
tRNA-Guanine Transglycosylase (TGT) in Complex with Methyl 4-[2-({6-amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzoate

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