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- ChemComp-7J5: 4-[3-[(3s)-5-[4-[(e)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7J5
NameName: 4-[3-[(3s)-5-[4-[(e)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-2-oxidanylidene-imidazolidin-1-yl]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C24H31N5O4 / Number of atoms: 64 / Formula weight: 453.534 / Formal charge: 0
Others

4cew

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7J5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CEW
History
Create componentNov 12, 2013
Initial releaseFeb 12, 2014
Modify descriptorSep 5, 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=C(N)c3nccc(N2C(=O)N(CCC(CCOc1ccc(\C=N\OCC)cc1)C)CC2)c3
CACTVS 3.385CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(c3)C(N)=O)cc1
OpenEye OEToolkits 1.9.2CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccnc(c3)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)C(N)=O)cc1
OpenEye OEToolkits 1.9.2CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)C(=O)N

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InChI

InChI 1.03InChI=1S/C24H31N5O4/c1-3-33-27-17-19-4-6-21(7-5-19)32-15-10-18(2)9-12-28-13-14-29(24(28)31)20-8-11-26-22(16-20)23(25)30/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,25,30)/b27-17+/t18-/m0/s1

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InChIKey

InChI 1.03HTAIKSXDOLYLJK-CICSQNLLSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]-2-oxoimidazolidin-1-yl}pyridine-2-carboxamide
OpenEye OEToolkits 1.9.24-[3-[(3S)-5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-2-oxidanylidene-imidazolidin-1-yl]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

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

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