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- ChemComp-PK2: 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-... -

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Basic information

EntryDatabase: PDB chemical components / ID: PK2
NameName: 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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Chemical information

Composition
Formula: C19H27N7O / Number of atoms: 54 / Formula weight: 369.464 / Formal charge: 0
Others

3eos

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PK2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EOS
History
Create componentOct 2, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / 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 10.04O=C1c3c(N=C(N)N1)c(c2nc(nc2c3)NC)CCNCC4CCCCC4
CACTVS 3.341CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC4CCCCC4)c2n1)N
OpenEye OEToolkits 1.5.0CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCCCC4)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.341CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC4CCCCC4)c2n1)N
OpenEye OEToolkits 1.5.0CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCCCC4)N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C19H27N7O/c1-21-19-23-14-9-13-15(24-18(20)26-17(13)27)12(16(14)25-19)7-8-22-10-11-5-3-2-4-6-11/h9,11,22H,2-8,10H2,1H3,(H2,21,23,25)(H3,20,24,26,27)

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InChIKey

InChI 1.03ZKRVOXSNLYAMLM-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-3eos:
tRNA-guanine transglycosylase in complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

PDB-5i02:
tRNA guanine transglycosylase (TGT) in co-crystallized complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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