3BW3_NIE_A_371
  RCSB PDB12061708043D
Coordinates from PDB:3BW3:A:371 Model:1 without hydrogens
  5  4  0  0  0  0            999 V2000
    9.3960   71.2510  -60.4300   N 0  3  0  0  0  0  0  0  0  0  0  0
    9.9270   70.1110  -62.5660   C 0  0  0  0  0  0  0  0  0  0  0  0
    9.7990   69.9850  -61.0420   C 0  0  0  0  0  0  0  0  0  0  0  0
    8.2860   71.3470  -59.9340   O 0  0  0  0  0  0  0  0  0  0  0  0
   10.1620   72.2030  -60.3950   O 0  5  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
M  CHG  2   1   1   5  -1
A    1
N3
A    2
C1
A    3
C2
A    4
O4
A    5
O5
M  END
>  <InstanceId>
3BW3_NIE_A_371

>  <ChemCompId>
NIE

>  <PdbId>
3BW3

>  <ChainId>
A

>  <ResidueNumber>
371

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C2 N O2

>  <Name>
nitroethane

>  <SystematicName>
1-nitroethane

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C2 H5 N O2

>  <MolecularWeight>
75.067

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

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

>  <InChIKey>
MCSAJNNLRCFZED-UHFFFAOYSA-N

>  <SMILES>
CC[N+](=O)[O-]

$$$$
