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- ChemComp-0KK: (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 0KK
NameName: (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one

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Chemical information

Composition
Formula: C16H15N3O / Number of atoms: 35 / Formula weight: 265.31 / Formal charge: 0
Others

4dju

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0KK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DJU
History
Create componentFeb 3, 2012
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C2N(C(=[N@H])NC2(c1ccccc1)c3ccccc3)C
CACTVS 3.370CN1C(=N)NC(C1=O)(c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.7.6CN1C(=O)C(NC1=N)(c2ccccc2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.370CN1C(=N)NC(C1=O)(c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.7.6[H]/N=C/1\NC(C(=O)N1C)(c2ccccc2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C16H15N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H2,17,18)

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InChIKey

InChI 1.03RNWLAFWLSSMCLN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one
OpenEye OEToolkits 1.7.62-azanylidene-3-methyl-5,5-diphenyl-imidazolidin-4-one

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PDB entries

Showing all 1 items

PDB-4dju:
Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one

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