Chemical Components in the PDB

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NXN : Summary

Code

NXN

One-letter code

X

Molecule name

2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide
OpenEye OEToolkits 1.5.0 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)ethanamide

Formula

C10 H11 Cl2 N O2 S

Formal charge

0

Molecular weight

280.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(Cl)ccc1OCC(=O)NCCS
SMILES CACTVS 3.341 SCCNC(=O)COc1ccc(Cl)cc1Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Cl)Cl)OCC(=O)NCCS
Canonical SMILES CACTVS 3.341 SCCNC(=O)COc1ccc(Cl)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1Cl)Cl)OCC(=O)NCCS

IUPAC InChI

InChI=1S/C10H11Cl2NO2S/c11-7-1-2-9(8(12)5-7)15-6-10(14)13-3-4-16/h1-2,5,16H,3-4,6H2,(H,13,14)

IUPAC InChI key

ZKLFUOFLXGWIIY-UHFFFAOYSA-N
NXN

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-02-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned