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- ChemComp-906: 1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 906
NameName: 1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one

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Chemical information

Composition
Formula: C23H31N5O3 / Number of atoms: 62 / Formula weight: 425.524 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 906 / Ideal coordinates details: Corina
History
Create componentNov 12, 2013
Initial releaseFeb 12, 2014
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=C2N(c1ccnc(N)c1)CCN2CCC(CCOc3ccc(\C=N\OCC)cc3)C
CACTVS 3.385CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1
OpenEye OEToolkits 1.7.6CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccnc(c3)N

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SMILES CANONICAL

CACTVS 3.385CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1
OpenEye OEToolkits 1.7.6CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)N

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InChI

InChI 1.03InChI=1S/C23H31N5O3/c1-3-31-26-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-27-13-14-28(23(27)29)20-8-11-25-22(24)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,24,25)/b26-17+/t18-/m0/s1

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InChIKey

InChI 1.03SRJKGDFZRYDLKM-WYZSWBMLSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one
OpenEye OEToolkits 1.7.61-(2-azanylpyridin-4-yl)-3-[(3S)-5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]imidazolidin-2-one

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PDB entries

Showing all 2 items

PDB-4cey:
Crystal structure of human Enterovirus 71 in complex with the uncoating inhibitor NLD

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Structure of EV71 complexed with its receptor SCARB2

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