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- ChemComp-9LW: 1-[5-[4-(ethoxyiminomethyl)phenoxy]-3-methyl-pentyl]-3-pyridin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9LW
NameName: 1-[5-[4-(ethoxyiminomethyl)phenoxy]-3-methyl-pentyl]-3-pyridin-4-yl-imidazol-2-one

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Chemical information

Composition
Formula: C23H28N4O3 / Number of atoms: 58 / Formula weight: 408.493 / Formal charge: 0
Others

5o5p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9LW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O5P
History
Create componentJun 2, 2017
Initial releaseJul 12, 2017
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

CACTVS 3.385CCON=Cc1ccc(OCC[CH](C)CCN2C=CN(C2=O)c3ccncc3)cc1
OpenEye OEToolkits 2.0.6CCON=Cc1ccc(cc1)OCCC(C)CCN2C=CN(C2=O)c3ccncc3

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SMILES CANONICAL

CACTVS 3.385CCO\N=C/c1ccc(OCC[C@@H](C)CCN2C=CN(C2=O)c3ccncc3)cc1
OpenEye OEToolkits 2.0.6CCON=Cc1ccc(cc1)OCCC(C)CCN2C=CN(C2=O)c3ccncc3

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InChI

InChI 1.03InChI=1S/C23H28N4O3/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/h4-9,12-13,15-16,18-19H,3,10-11,14,17H2,1-2H3/b25-18-

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InChIKey

InChI 1.03JVWDSRHSJUZDAL-BWAHOGKJSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[5-[4-(ethoxyiminomethyl)phenoxy]-3-methyl-pentyl]-3-pyridin-4-yl-imidazol-2-one

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PDB entries

Showing all 1 items

PDB-5o5p:
Poliovirus type 3 (strain Saukett) stabilized virus-like particle in complex with the pocket factor compound GPP3

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