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- ChemComp-66H: N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 66H
NameName: N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide

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Chemical information

Composition
Formula: C21H18N4O3 / Number of atoms: 46 / Formula weight: 374.393 / Formal charge: 0
Others

5hu0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 66H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HU0
History
Create componentFeb 3, 2016
Initial releaseNov 9, 2016
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 12.01C1(NC(/N(C1=O)C)=N)(c3cc(NC(c2ccco2)=O)ccc3)c4ccccc4
CACTVS 3.385CN1C(=N)N[C](C1=O)(c2ccccc2)c3cccc(NC(=O)c4occc4)c3
OpenEye OEToolkits 2.0.4CN1C(=O)C(NC1=N)(c2ccccc2)c3cccc(c3)NC(=O)c4ccco4

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SMILES CANONICAL

CACTVS 3.385CN1C(=N)N[C@](C1=O)(c2ccccc2)c3cccc(NC(=O)c4occc4)c3
OpenEye OEToolkits 2.0.4[H]/N=C/1\N[C@](C(=O)N1C)(c2ccccc2)c3cccc(c3)NC(=O)c4ccco4

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InChI

InChI 1.03InChI=1S/C21H18N4O3/c1-25-19(27)21(24-20(25)22,14-7-3-2-4-8-14)15-9-5-10-16(13-15)23-18(26)17-11-6-12-28-17/h2-13H,1H3,(H2,22,24)(H,23,26)/t21-/m1/s1

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InChIKey

InChI 1.03SOHROZVXKZYZIE-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide
OpenEye OEToolkits 2.0.4~{N}-[3-[(4~{R})-2-azanylidene-1-methyl-5-oxidanylidene-4-phenyl-imidazolidin-4-yl]phenyl]furan-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5hu0:
BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium

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