Chemical Components in the PDB

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K4D : Summary

Code

K4D

One-letter code

X

Molecule name

Flecainide

Synonyms

N-{[(2R)-piperidin-2-yl]methyl}-2,5-bis(2,2,2-trifluoroethoxy)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(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

Formula

C17 H20 F6 N2 O3

Formal charge

0

Molecular weight

414.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1c(ccc(c1)OCC(F)(F)F)OCC(F)(F)F)(=O)NCC2CCCCN2
SMILES CACTVS 3.385 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NC[CH]2CCCCN2
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCCN2)OCC(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NC[C@H]2CCCCN2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1OCC(F)(F)F)C(=O)NC[C@H]2CCCCN2)OCC(F)(F)F

IUPAC InChI

InChI=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

IUPAC InChI key

DJBNUMBKLMJRSA-LLVKDONJSA-N
K4D

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-29

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned