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- ChemComp-E89: 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G... -

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Basic information

EntryDatabase: PDB chemical components / ID: E89
NameName: 6-amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-G]quinazolin-8-one

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Chemical information

Composition
Formula: C18H17N5O2 / Number of atoms: 42 / Formula weight: 335.36 / Formal charge: 0
Others

1y5x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E89 / Model coordinates PDB-ID: 1Y5X
History
Create componentDec 7, 2004
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 10.04O=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccc(OC)cc4)N
CACTVS 3.341COc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N)cc1
OpenEye OEToolkits 1.5.0COc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3

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SMILES CANONICAL

CACTVS 3.341COc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N)cc1
OpenEye OEToolkits 1.5.0COc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3

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InChI

InChI 1.03InChI=1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)

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InChIKey

InChI 1.03UKRVQKUVWNDGMN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.5.06-amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydropyrimido[6,5-f]benzimidazol-8-one

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PDB entries

Showing all 2 items

PDB-1y5x:
tRNA-guanine Transglycosylase (TGT) in complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

PDB-5i06:
tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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