3B12_FAH_A_501
  RCSB PDB12061707573D
Coordinates from PDB:3B12:A:501 Model:1 without hydrogens
  5  4  0  0  0  0            999 V2000
   -6.5540   42.6620   14.9860   C 0  0  0  0  0  0  0  0  0  0  0  0
   -6.3060   43.8710   17.0090   F 0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220   41.9830   14.0650   O 0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270   42.9040   16.2210   C 0  0  0  0  0  0  0  0  0  0  0  0
   -7.7150   43.1460   14.9510   O 0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  1  4  1  0  0  0  0
  4  2  1  0  0  0  0
A    1
C
A    2
F
A    3
O
A    4
CH3
A    5
OXT
M  END
>  <InstanceId>
3B12_FAH_A_501

>  <ChemCompId>
FAH

>  <PdbId>
3B12

>  <ChainId>
A

>  <ResidueNumber>
501

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C2 O2 F

>  <Name>
fluoroacetic acid

>  <SystematicName>
2-fluoroethanoic acid

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C2 H3 F O2

>  <MolecularWeight>
78.042

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)

>  <InChIKey>
QEWYKACRFQMRMB-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)O)F

$$$$
