19GS_BSP_A_210
  RCSB PDB12061701563D
Coordinates from PDB:19GS:A:210 Model:1 without hydrogens
 14 15  0  0  0  0            999 V2000
    6.7360    2.0250   29.8430   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.1550    1.1550   30.8350   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    1.6860   31.7540   C 0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    3.0590   31.6870   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    3.9530   30.7080   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    3.4280   29.7730   C 0  0  0  0  0  0  0  0  0  0  0  0
    7.1120    4.6240   28.4260  Br 0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    5.8220   30.6670  Br 0  0  0  0  0  0  0  0  0  0  0  0
    8.0630    1.2960   28.6000  Br 0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.7180   30.9870  Br 0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    3.3080   32.7550   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    2.1160   33.4260   O 0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    4.3600   33.0200   O 0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    1.0080   32.9020   C 0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
A    1
C5
A    2
C4
A    3
C3
A    4
C8
A    5
C7
A    6
C6
A    7
BR6
A    8
BR7
A    9
BR5
A   10
BR4
A   11
C9
A   12
O1
A   13
O9
A   14
C2
M  END
>  <InstanceId>
19GS_BSP_A_210

>  <ChemCompId>
BSP

>  <PdbId>
19GS

>  <ChainId>
A

>  <ResidueNumber>
210

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
22

>  <ObservedFormula>
C8 O2 Br4

>  <Name>
3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION

>  <SystematicName>
2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonato-phenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate

>  <Synonyms>
BROMOSULFALEIN

>  <Type>
NON-POLYMER

>  <Formula>
C20 H8 Br4 O10 S2

>  <MolecularWeight>
792.018

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2

>  <InChIKey>
OHTXTCNTQJFRIG-UHFFFAOYSA-L

>  <SMILES>
c1cc(c(cc1C2(c3c(c(c(c(c3Br)Br)Br)Br)C(=O)O2)c4ccc(c(c4)S(=O)(=O)[O-])O)S(=O)(=O)[O-])O

$$$$
