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- ChemComp-15F: 1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METHYL)PYRIDINIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: 15F
NameName: 1-benzyl-4-({[(1E)-2,2,2-trichloroethanimidoyl]oxy}methyl)pyridinium

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Chemical information

Composition
Formula: C15H14Cl3N2O / Number of atoms: 35 / Formula weight: 344.643 / Formal charge: 1
Others

4b0o

Type: non-polymer / PDB classification: HETAIN / Three letter code: 15F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B0O
History
Create componentJul 4, 2012
Initial releaseAug 24, 2012
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 12.01ClC(Cl)(Cl)C(OCc1cc[n+](cc1)Cc2ccccc2)=[N@H]
CACTVS 3.385ClC(Cl)(Cl)C(=N)OCc1cc[n+](Cc2ccccc2)cc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[n+]2ccc(cc2)COC(=N)C(Cl)(Cl)Cl

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SMILES CANONICAL

CACTVS 3.385ClC(Cl)(Cl)C(=N)OCc1cc[n+](Cc2ccccc2)cc1
OpenEye OEToolkits 1.9.2[H]/N=C(/C(Cl)(Cl)Cl)\OCc1cc[n+](cc1)Cc2ccccc2

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InChI

InChI 1.03InChI=1S/C15H14Cl3N2O/c16-15(17,18)14(19)21-11-13-6-8-20(9-7-13)10-12-4-2-1-3-5-12/h1-9,19H,10-11H2/q+1/b19-14-

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InChIKey

InChI 1.03TWCUCVXJAMETKX-RGEXLXHISA-N

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SYSTEMATIC NAME

ACDLabs 12.011-benzyl-4-({[(1Z)-2,2,2-trichloroethanimidoyl]oxy}methyl)pyridinium
OpenEye OEToolkits 1.9.2[1-(phenylmethyl)pyridin-1-ium-4-yl]methyl 2,2,2-tris(chloranyl)ethanimidate

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PDB entries

Showing all 1 items

PDB-4b0o:
Crystal structure of soman-aged human butyrylcholinesterase in complex with benzyl pyridinium-4-methyltrichloroacetimidate

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