Chemical Components in the PDB

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NIE : Summary

Code

NIE

One-letter code

X

Molecule name

nitroethane

Systematic names

ProgramVersionName
ACDLabs 10.04 nitroethane
OpenEye OEToolkits 1.5.0 1-nitroethane

Formula

C2 H5 N O2

Formal charge

0

Molecular weight

75.067 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)CC
SMILES CACTVS 3.341 CC[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CC[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 CC[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[N+](=O)[O-]

IUPAC InChI

InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3

IUPAC InChI key

MCSAJNNLRCFZED-UHFFFAOYSA-N
NIE

wwPDB Information

Atom count

10 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned