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- ChemComp-AEK: 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: AEK
NameName: 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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Chemical information

Composition
Formula: C18H24N6O / Number of atoms: 49 / Formula weight: 340.423 / Formal charge: 0
Others

3sm0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AEK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SM0
History
Create componentJul 12, 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 12.01O=C2c3cc1nc(NC)nc1c(c3N=CN2)CCNCC4CCCC4
CACTVS 3.370CNc1[nH]c2c(CCNCC3CCCC3)c4N=CNC(=O)c4cc2n1
OpenEye OEToolkits 1.7.2CNc1[nH]c2c(n1)cc3c(c2CCNCC4CCCC4)N=CNC3=O

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SMILES CANONICAL

CACTVS 3.370CNc1[nH]c2c(CCNCC3CCCC3)c4N=CNC(=O)c4cc2n1
OpenEye OEToolkits 1.7.2CNc1[nH]c2c(n1)cc3c(c2CCNCC4CCCC4)N=CNC3=O

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InChI

InChI 1.03InChI=1S/C18H24N6O/c1-19-18-23-14-8-13-15(21-10-22-17(13)25)12(16(14)24-18)6-7-20-9-11-4-2-3-5-11/h8,10-11,20H,2-7,9H2,1H3,(H2,19,23,24)(H,21,22,25)

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InChIKey

InChI 1.03IEHXPXUWCFKZTR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.24-[2-(cyclopentylmethylamino)ethyl]-2-(methylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

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PDB entries

Showing all 1 items

PDB-3sm0:
tRNA-Guanine Transglycosylase in complex with lin-Benzohypoxanthine Inhibitor

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