3NN7_BXA_A_601
  RCSB PDB12061709563D
Coordinates from PDB:3NN7:A:601 Model:1 without hydrogens
  5  4  0  0  0  0            999 V2000
   36.5650   42.3480   -2.9870   C 0  0  0  0  0  0  0  0  0  0  0  0
   37.7460   42.4770   -3.6080   O 0  0  0  0  0  0  0  0  0  0  0  0
   36.6070   42.7340   -1.5210   C 0  0  0  0  0  0  0  0  0  0  0  0
   35.6690   41.6730   -3.4780   O 0  0  0  0  0  0  0  0  0  0  0  0
   37.6890   44.3000   -1.0820  Br 0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
A    1
C1
A    2
O1
A    3
C2
A    4
O2
A    5
BR2
M  END
>  <InstanceId>
3NN7_BXA_A_601

>  <ChemCompId>
BXA

>  <PdbId>
3NN7

>  <ChainId>
A

>  <ResidueNumber>
601

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C2 O2 Br

>  <Name>
bromoacetic acid

>  <SystematicName>
2-bromoethanoic acid

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C2 H3 Br O2

>  <MolecularWeight>
138.948

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)

>  <InChIKey>
KDPAWGWELVVRCH-UHFFFAOYSA-N

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

$$$$
