4LJJ_6AC_A_629
  RCSB PDB12061713343D
Coordinates from PDB:4LJJ:A:629 Model:1 without hydrogens
  4  3  0  0  0  0            999 V2000
    5.7720    3.6160   26.8420   N 0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    3.5570   27.8860   C 0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    3.4630   28.9550   C 0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    4.5320   29.5580   C 0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
A    1
N1
A    2
C1
A    3
C2
A    4
C3
M  END
>  <InstanceId>
4LJJ_6AC_A_629

>  <ChemCompId>
6AC

>  <PdbId>
4LJJ

>  <ChainId>
A

>  <ResidueNumber>
629

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C3 N

>  <Name>
prop-2-enenitrile

>  <SystematicName>
prop-2-enenitrile

>  <Synonyms>
Acrylonitrile

>  <Type>
NON-POLYMER

>  <Formula>
C3 H3 N

>  <MolecularWeight>
53.063

>  <ModifiedDate>
2013-07-19

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2

>  <InChIKey>
NLHHRLWOUZZQLW-UHFFFAOYSA-N

>  <SMILES>
C=CC#N

$$$$
