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- ChemComp-BDX: (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: BDX
NameName: (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one

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Chemical information

Composition
Formula: C19H33N3O / Number of atoms: 56 / Formula weight: 319.485 / Formal charge: 0
Others

3l5f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BDX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L5F
History
Create componentJan 11, 2010
Modify descriptorJun 4, 2011
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

CACTVS 3.352CN1C(=N)N[C](CCC2CCCCC2)(CC3CCCCC3)C1=O
OpenEye OEToolkits 1.7.0CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCCC3

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SMILES CANONICAL

CACTVS 3.352CN1C(=N)N[C@](CCC2CCCCC2)(CC3CCCCC3)C1=O
OpenEye OEToolkits 1.7.0[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)CC3CCCCC3

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InChI

InChI 1.03InChI=1S/C19H33N3O/c1-22-17(23)19(21-18(22)20,14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15/h15-16H,2-14H2,1H3,(H2,20,21)/t19-/m1/s1

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InChIKey

InChI 1.03SVQNYPQKWMFQJJ-LJQANCHMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methyl-imidazolidin-4-one

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PDB entries

Showing all 1 items

PDB-3l5f:
Structure of BACE Bound to SCH736201

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