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- ChemComp-0EV: 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0EV
NameName: 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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Chemical information

Composition
Formula: C26H32N6O / Number of atoms: 65 / Formula weight: 444.572 / Formal charge: 0
Others

4gh3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0EV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GH3
History
Create componentAug 9, 2012
Modify formulaAug 10, 2012
Modify nameAug 10, 2012
Initial releaseSep 4, 2013
External linksUniChem / ChemSpider / 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=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=CN3)CCNCC5CCCCC5
CACTVS 3.370O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc12
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O

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SMILES CANONICAL

CACTVS 3.370O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc12
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O

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InChI

InChI 1.03InChI=1S/C26H32N6O/c33-25-21-15-22-24(32-26(31-22)28-14-11-18-7-3-1-4-8-18)20(23(21)29-17-30-25)12-13-27-16-19-9-5-2-6-10-19/h1,3-4,7-8,15,17,19,27H,2,5-6,9-14,16H2,(H2,28,31,32)(H,29,30,33)

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InChIKey

InChI 1.03WJSLFMAXPWEECW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.64-[2-(cyclohexylmethylamino)ethyl]-2-(2-phenylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

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PDB entries

Showing all 1 items

PDB-4gh3:
tRNA Guanine Transglycosylase in complex with phenethyl substituted lin-benzohypoxanthine inhibitor

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