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- ChemComp-MF5: 1-(1-methylpyridin-1-ium-2-yl)-N-[[2,3,4,5,6-pentakis(fluoranyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: MF5
NameName: 1-(1-methylpyridin-1-ium-2-yl)-N-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methoxy]methanimine
Synonyms: methyl2-(pentafluorobenzyloxyimino)pyridinium

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Chemical information

Composition
Formula: C14H10F5N2O / Number of atoms: 32 / Formula weight: 317.234 / Formal charge: 1
Others

4b0p

Type: non-polymer / PDB classification: HETAIN / Three letter code: MF5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B0P
History
Create componentJul 4, 2012
Other modificationJul 5, 2012
Initial releaseAug 24, 2012
Modify descriptorSep 5, 2014
Modify synonymsMar 1, 2021
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 12.01Fc1c(F)c(F)c(F)c(F)c1CO\N=C\c2[n+](cccc2)C
CACTVS 3.385C[n+]1ccccc1C=NOCc2c(F)c(F)c(F)c(F)c2F
OpenEye OEToolkits 1.9.2C[n+]1ccccc1C=NOCc2c(c(c(c(c2F)F)F)F)F

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SMILES CANONICAL

CACTVS 3.385C[n+]1ccccc1/C=N/OCc2c(F)c(F)c(F)c(F)c2F
OpenEye OEToolkits 1.9.2C[n+]1ccccc1/C=N/OCc2c(c(c(c(c2F)F)F)F)F

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InChI

InChI 1.03InChI=1S/C14H10F5N2O/c1-21-5-3-2-4-8(21)6-20-22-7-9-10(15)12(17)14(19)13(18)11(9)16/h2-6H,7H2,1H3/q+1/b20-6+

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InChIKey

InChI 1.03HYLZTSPDSFFOSU-CGOBSMCZSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-2-[(E)-{[(pentafluorobenzyl)oxy]imino}methyl]pyridinium
OpenEye OEToolkits 1.9.2(E)-1-(1-methylpyridin-1-ium-2-yl)-N-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methoxy]methanimine

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PDB entries

Showing all 1 items

PDB-4b0p:
Crystal structure of soman-aged human butyrylcholinesterase in complex with methyl 2-(pentafluorobenzyloxyimino)pyridinium

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