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- ChemComp-K4D: Flecainide -

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Basic information

EntryDatabase: PDB chemical components / ID: K4D
NameName: Flecainide
Synonyms: N-{[(2R)-piperidin-2-yl]methyl}-2,5-bis(2,2,2-trifluoroethoxy)benzamide
Commentmedication*YM

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Chemical information

Composition
Formula: C17H20F6N2O3 / Number of atoms: 48 / Formula weight: 414.343 / Formal charge: 0
Others

6mvx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K4D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MVX
History
Create componentOct 29, 2018
Modify nameOct 29, 2018
Initial releaseDec 5, 2018
Modify synonymsMar 13, 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 12.01C(c1c(ccc(c1)OCC(F)(F)F)OCC(F)(F)F)(=O)NCC2CCCCN2
CACTVS 3.385FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NC[CH]2CCCCN2
OpenEye OEToolkits 2.0.6c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCCN2)OCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NC[C@H]2CCCCN2
OpenEye OEToolkits 2.0.6c1cc(c(cc1OCC(F)(F)F)C(=O)NC[C@H]2CCCCN2)OCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/t11-/m1/s1

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InChIKey

InChI 1.03DJBNUMBKLMJRSA-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(2R)-piperidin-2-yl]methyl}-2,5-bis(2,2,2-trifluoroethoxy)benzamide
OpenEye OEToolkits 2.0.6~{N}-[[(2~{R})-piperidin-2-yl]methyl]-2,5-bis[2,2,2-tris(fluoranyl)ethoxy]benzamide

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PDB entries

Showing all 2 items

PDB-6mvx:
NavAb Voltage-gated Sodium Channel, I217C, in Complex with Class 1C Anti-arrhythmic Flecainide

PDB-6uz0:
Cardiac sodium channel with flecainide

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