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- ChemComp-2YY: 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl... -

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Basic information

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

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Chemical information

Composition
Formula: C18H16N6O3 / Number of atoms: 43 / Formula weight: 364.358 / Formal charge: 0
Others

4q8w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2YY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q8W
History
Create componentApr 29, 2014
Modify nameMay 8, 2014
Initial releaseMay 20, 2015
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / 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 12.01O=C(O)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
CACTVS 3.385NC1=Nc2cc3nc(NCCc4ccc(cc4)C(O)=O)[nH]c3cc2C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2cc3nc(NCCc4ccc(cc4)C(O)=O)[nH]c3cc2C(=O)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H16N6O3/c19-17-21-12-8-14-13(7-11(12)15(25)24-17)22-18(23-14)20-6-5-9-1-3-10(4-2-9)16(26)27/h1-4,7-8H,5-6H2,(H,26,27)(H2,20,22,23)(H3,19,21,24,25)

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InChIKey

InChI 1.03TZNQMGFEWYPGDR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid
OpenEye OEToolkits 1.7.64-[2-[(6-azanyl-8-oxidanylidene-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4q8w:
tRNA-Guanine Transglycosylase (TGT) in Complex with 4-[2-({6-Amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzoic acid

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