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- ChemComp-YM2: 1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-PENTYL]-3-P... -

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Basic information

EntryDatabase: PDB chemical components / ID: YM2
NameName: 1-[(3S)-5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-3-pyridin-4-yl-imidazolidin-2-one

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Chemical information

Composition
Formula: C23H30N4O3 / Number of atoms: 60 / Formula weight: 410.509 / Formal charge: 0
Others

4cdu

Type: non-polymer / PDB classification: HETAIN / Three letter code: YM2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CDU
History
Create componentNov 6, 2013
Initial releaseFeb 12, 2014
Modify descriptorSep 5, 2014
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 12.01O=C2N(c1ccncc1)CCN2CCC(CCOc3ccc(\C=N\OCC)cc3)C
CACTVS 3.385CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccncc3)cc1
OpenEye OEToolkits 1.9.2CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccncc3

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SMILES CANONICAL

CACTVS 3.385CCO\N=C\c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccncc3)cc1
OpenEye OEToolkits 1.9.2CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccncc3

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InChI

InChI 1.03InChI=1S/C23H30N4O3/c1-3-30-25-18-20-4-6-22(7-5-20)29-17-11-19(2)10-14-26-15-16-27(23(26)28)21-8-12-24-13-9-21/h4-9,12-13,18-19H,3,10-11,14-17H2,1-2H3/b25-18+/t19-/m0/s1

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InChIKey

InChI 1.03IRYPPICIQPYQGY-YSRPOPIVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-4cdu:
Crystal structure of human Enterovirus 71 in complex with the uncoating inhibitor GPP3

PDB-5abj:
Structure of Coxsackievirus A16 in complex with GPP3

PDB-8ayx:
Poliovirus type 3 (strain Saukett) stabilised virus-like particle (PV3 SC8) in complex with GSH and GPP3

PDB-9f3q:
Poliovirus type 1 (strain Mahoney) stabilised virus-like particle (PV1 SC6b) in complex with GPP3 and GSH.

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