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- ChemComp-FGN: (~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: FGN
NameName: (~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide

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Chemical information

Composition
Formula: C16H13Cl2NO3 / Number of atoms: 35 / Formula weight: 338.185 / Formal charge: 0
Others

6gxw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FGN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GXW
History
Create componentJun 28, 2018
Initial releaseAug 15, 2018
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 3.385ONC(=O)C=Cc1ccccc1OCc2c(Cl)cccc2Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C=CC(=O)NO)OCc2c(cccc2Cl)Cl

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SMILES CANONICAL

CACTVS 3.385ONC(=O)\C=C\c1ccccc1OCc2c(Cl)cccc2Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)/C=C/C(=O)NO)OCc2c(cccc2Cl)Cl

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InChI

InChI 1.03InChI=1S/C16H13Cl2NO3/c17-13-5-3-6-14(18)12(13)10-22-15-7-2-1-4-11(15)8-9-16(20)19-21/h1-9,21H,10H2,(H,19,20)/b9-8+

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InChIKey

InChI 1.03YTQRIEFQVODUBZ-CMDGGOBGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide

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PDB entries

Showing all 1 items

PDB-6gxw:
Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 4

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