1E8D_CNH_A_1259
  RCSB PDB12061702213D
Coordinates from PDB:1E8D:A:1259 Model:1 without hydrogens
  6  5  0  0  0  0            999 V2000
   51.7880   45.2350  120.6650   C 0  0  0  0  0  0  0  0  0  0  0  0
   51.8030   45.3810  119.1170   C 0  0  0  0  0  0  0  0  0  0  0  0
   52.7110   46.2860  121.3370   C 0  0  0  0  0  0  0  0  0  0  0  0
   52.2440   43.9800  121.0840   C 0  0  0  0  0  0  0  0  0  0  0  0
   50.4160   45.3420  121.0780   O 0  0  0  0  0  0  0  0  0  0  0  0
   52.6160   42.9420  121.4450   N 0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  3  0  0  0  0
A    1
C1
A    2
C2
A    3
C3
A    4
C4
A    5
O6
A    6
N5
M  END
>  <InstanceId>
1E8D_CNH_A_1259

>  <ChemCompId>
CNH

>  <PdbId>
1E8D

>  <ChainId>
A

>  <ResidueNumber>
1259

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C4 N O

>  <Name>
2-HYDROXY-2-METHYLPROPANENITRILE

>  <SystematicName>
2-hydroxy-2-methyl-propanenitrile

>  <Synonyms>
ACETONE CYANOHYDRIN

>  <Type>
NON-POLYMER

>  <Formula>
C4 H7 N O

>  <MolecularWeight>
85.104

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3

>  <InChIKey>
MWFMGBPGAXYFAR-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C#N)O

$$$$
