3KXJ_K68_A_1
  RCSB PDB12061709313D
Coordinates from PDB:3KXJ:A:1 Model:1 without hydrogens
 17 18  0  0  0  0            999 V2000
   22.1040    6.8660   20.5930   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.1530    6.3640   19.8340   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.4550    6.9660   18.6340   C 0  0  0  0  0  0  0  0  0  0  0  0
   22.7540    8.0580   18.1490   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.7090    8.5540   18.9110   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.3880    7.9600   20.1250   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.6560    6.0690   22.2470  Br 0  0  0  0  0  0  0  0  0  0  0  0
   19.9600    8.6490   21.1540  Br 0  0  0  0  0  0  0  0  0  0  0  0
   20.7170   10.0420   18.2980  Br 0  0  0  0  0  0  0  0  0  0  0  0
   23.2090    8.8490   16.4930  Br 0  0  0  0  0  0  0  0  0  0  0  0
   24.0320    5.3500   19.9770   N 0  0  0  0  0  0  0  0  0  0  0  0
   24.8410    5.3460   18.8860   C 0  0  0  0  0  0  0  0  0  0  0  0
   24.4840    6.3420   18.0610   N 0  0  0  0  0  0  0  0  0  0  0  0
   25.1040    6.6790   16.7800   C 0  0  0  0  0  0  0  0  0  0  0  0
   25.2260    5.4330   15.9360   C 0  0  0  0  0  0  0  0  0  0  0  0
   25.0340    5.5260   14.7040   O 0  0  0  0  0  0  0  0  0  0  0  0
   25.5130    4.3550   16.5010   O 0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  2  1  0  0  0  0
  2 11  1  0  0  0  0
  4  3  2  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  9  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 15 17  1  0  0  0  0
A    1
C1
A    2
C2
A    3
C3
A    4
C4
A    5
C5
A    6
C6
A    7
BR13
A    8
BR15
A    9
BR17
A   10
BR19
A   11
N21
A   12
C23
A   13
N25
A   14
C28
A   15
C30
A   16
O32
A   17
O34
M  END
>  <InstanceId>
3KXJ_K68_A_1

>  <ChemCompId>
K68

>  <PdbId>
3KXJ

>  <ChainId>
A

>  <ResidueNumber>
1

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C9 N2 O2 Br4

>  <Name>
(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetic acid

>  <SystematicName>
2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethanoic acid

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C9 H4 Br4 N2 O2

>  <MolecularWeight>
491.756

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C9H4Br4N2O2/c10-4-5(11)7(13)9-8(6(4)12)14-2-15(9)1-3(16)17/h2H,1H2,(H,16,17)

>  <InChIKey>
WIMPWBKZHKEQQS-UHFFFAOYSA-N

>  <SMILES>
c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br

$$$$
