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- ChemComp-0MO: (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 0MO
NameName: (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one
Synonyms: 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone

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Chemical information

Composition
Formula: C15H22N2O3 / Number of atoms: 42 / Formula weight: 278.347 / Formal charge: 0
Others

3i8v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0MO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I8V
History
Create componentJul 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 11.02O=C1NCC(N1)Cc2cc(OCCCC)c(OC)cc2
CACTVS 3.352CCCCOc1cc(C[CH]2CNC(=O)N2)ccc1OC
OpenEye OEToolkits 1.7.0CCCCOc1cc(ccc1OC)CC2CNC(=O)N2

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SMILES CANONICAL

CACTVS 3.352CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC
OpenEye OEToolkits 1.7.0CCCCOc1cc(ccc1OC)C[C@@H]2CNC(=O)N2

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InChI

InChI 1.03InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1

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InChIKey

InChI 1.03PDMUULPVBYQBBK-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one
OpenEye OEToolkits 1.6.1(4R)-4-[(3-butoxy-4-methoxy-phenyl)methyl]imidazolidin-2-one

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PDB entries

Showing all 2 items

PDB-3i8v:
Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone

PDB-3k4s:
The structure of the catalytic domain of human PDE4d with 4-(3-Butoxy-4-methoxyphenyl)methyl-2-imidazolidone

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