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L17 : Summary

Code

L17

One-letter code

X

Molecule name

L17

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(3-chloro-6-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-1-oxidopyridin-2-yl)-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
OpenEye OEToolkits 1.5.0 2-[3-chloro-6-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-1-oxido-pyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]ethanamide

Formula

C22 H20 Cl2 F2 N4 O3

Formal charge

0

Molecular weight

497.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cccc(c1)C(NC(=O)Cc3[n+]([O-])c(NCC(F)(F)c2[n+]([O-])cccc2)ccc3Cl)C
SMILES CACTVS 3.341 C[CH](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2[O-])[n+]1[O-])c3cccc(Cl)c3
SMILES OpenEye OEToolkits 1.5.0 CC(c1cccc(c1)Cl)NC(=O)Cc2c(ccc([n+]2[O-])NCC(c3cccc[n+]3[O-])(F)F)Cl
Canonical SMILES CACTVS 3.341 C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2[O-])[n+]1[O-])c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](c1cccc(c1)Cl)NC(=O)Cc2c(ccc([n+]2[O-])NCC(c3cccc[n+]3[O-])(F)F)Cl

IUPAC InChI

InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,27H,12-13H2,1H3,(H,28,31)/t14-/m1/s1

IUPAC InChI key

ISTCYDGUBPNUDF-CQSZACIVSA-N
L17

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-04-04

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned