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- ChemComp-7VR: 4-((5-(2-oxo-3-(pyridin-4-yl)imidazolidin-1-yl)pentyl)oxy)benzald... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7VR
NameName: 4-((5-(2-oxo-3-(pyridin-4-yl)imidazolidin-1-yl)pentyl)oxy)benzaldehyde O-ethyl oxime

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Chemical information

Composition
Formula: C22H28N4O3 / Number of atoms: 57 / Formula weight: 396.483 / Formal charge: 0
Others

4cdq

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7VR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CDQ
History
Create componentNov 5, 2013
Initial releaseFeb 12, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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(c1ccncc1)CCN2CCCCCOc3ccc(\C=N\OCC)cc3
CACTVS 3.385CCON=Cc1ccc(OCCCCCN2CCN(C2=O)c3ccncc3)cc1
OpenEye OEToolkits 1.9.2CCON=Cc1ccc(cc1)OCCCCCN2CCN(C2=O)c3ccncc3

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SMILES CANONICAL

CACTVS 3.385CCO\N=C\c1ccc(OCCCCCN2CCN(C2=O)c3ccncc3)cc1
OpenEye OEToolkits 1.9.2CCO/N=C/c1ccc(cc1)OCCCCCN2CCN(C2=O)c3ccncc3

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InChI

InChI 1.03InChI=1S/C22H28N4O3/c1-2-29-24-18-19-6-8-21(9-7-19)28-17-5-3-4-14-25-15-16-26(22(25)27)20-10-12-23-13-11-20/h6-13,18H,2-5,14-17H2,1H3/b24-18+

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InChIKey

InChI 1.03TVKWRLSBRIRPDH-HKOYGPOVSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(5-{4-[(E)-(ethoxyimino)methyl]phenoxy}pentyl)-3-(pyridin-4-yl)imidazolidin-2-one
OpenEye OEToolkits 1.9.21-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]-3-pyridin-4-yl-imidazolidin-2-one

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PDB entries

Showing all 1 items

PDB-4cdq:
Crystal structure of human Enterovirus 71 in complex with the uncoating inhibitor GPP2

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