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- ChemComp-NE8: 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: NE8
NameName: 6-amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-G]quinazolin-8-one

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Chemical information

Composition
Formula: C17H15N5O / Number of atoms: 38 / Formula weight: 305.334 / Formal charge: 0
Others

1y5v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NE8 / Model coordinates PDB-ID: 1Y5V
History
Create componentDec 7, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / Nikkaji / 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=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccccc4)N
CACTVS 3.341NC1=Nc2c(CCc3ccccc3)c4nc[nH]c4cc2C(=O)N1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2c(CCc3ccccc3)c4nc[nH]c4cc2C(=O)N1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3

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InChI

InChI 1.03InChI=1S/C17H15N5O/c18-17-21-14-11(7-6-10-4-2-1-3-5-10)15-13(19-9-20-15)8-12(14)16(23)22-17/h1-5,8-9H,6-7H2,(H,19,20)(H3,18,21,22,23)

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InChIKey

InChI 1.03PBZAIUVFRISTSZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-1y5v:
tRNA-Guanine Transglycosylase (TGT) in complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

PDB-5i07:
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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

PDB-6ygz:
tRNA Guanine Transglycosylase (TGT) labelled with 5-fluoro-tryptophan in co-crystallized complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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