5MOW_BR9_A_401
  RCSB PDB12061719043D
Coordinates from PDB:5MOW:A:401 Model:1 without hydrogens
  9  9  0  0  0  0            999 V2000
    8.9550  133.7990  364.5680   C 0  0  0  0  0  0  0  0  0  0  0  0
    9.0250  133.0640  363.4020   C 0  0  0  0  0  0  0  0  0  0  0  0
    7.8160  131.9820  361.6040   N 0  0  0  0  0  0  0  0  0  0  0  0
    7.8170  132.6680  362.8070   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.5680  134.3510  365.4080  Br 0  0  0  0  0  0  0  0  0  0  0  0
    7.7390  134.1260  365.1270   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.5770  133.7500  364.5720   N 0  0  0  0  0  0  0  0  0  0  0  0
    6.5970  133.0320  363.4220   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.4280  132.7100  362.8710   N 0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  2  2  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  2  0  0  0  0
  1  6  2  0  0  0  0
  1  5  1  0  0  0  0
  7  6  1  0  0  0  0
A    1
C2
A    2
C1
A    3
N
A    4
C
A    5
BR
A    6
C3
A    7
N1
A    8
C4
A    9
N2
M  END
>  <InstanceId>
5MOW_BR9_A_401

>  <ChemCompId>
BR9

>  <PdbId>
5MOW

>  <ChainId>
A

>  <ResidueNumber>
401

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C5 N3 Br

>  <Name>
5-bromopyridine-2,3-diamine

>  <SystematicName>
5-bromanylpyridine-2,3-diamine

>  <Synonyms>


>  <Type>
non-polymer

>  <Formula>
C5 H6 Br N3

>  <MolecularWeight>
188.025

>  <ModifiedDate>
2017-05-19

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C5H6BrN3/c6-3-1-4(7)5(8)9-2-3/h1-2H,7H2,(H2,8,9)

>  <InChIKey>
YRGMYJUKFJPNPD-UHFFFAOYSA-N

>  <SMILES>
c1c(cnc(c1N)N)Br

$$$$
