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Summary Geometry Related PDB entries

K4D

Summary

Name:	Flecainide
Synonyms:	N-{[(2R)-piperidin-2-yl]methyl}-2,5-bis(2,2,2-trifluoroethoxy)benzamide
Formula:	C17 H20 F6 N2 O3
Formal charge:	0
Formula weight:	414.343 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c1c(ccc(c1)OCC(F)(F)F)OCC(F)(F)F)(=O)NCC2CCCCN2
InChI	InChI	1.03	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
InChIKey	InChI	1.03	DJBNUMBKLMJRSA-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NC[C@H]2CCCCN2
SMILES	CACTVS	3.385	FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NC[CH]2CCCCN2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(c(cc1OCC(F)(F)F)C(=O)NC[C@H]2CCCCN2)OCC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCCN2)OCC(F)(F)F

222415

數據於2024-07-10公開中

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