119GS_BSP_A_210
2  RCSB PDB12061701563D
3Coordinates from PDB:19GS:A:210 Model:1 without hydrogens
4 14 15  0  0  0  0            999 V2000
5    6.7360    2.0250   29.8430   C 0  0  0  0  0  0  0  0  0  0  0  0
6    6.1550    1.1550   30.8350   C 0  0  0  0  0  0  0  0  0  0  0  0
7    5.1830    1.6860   31.7540   C 0  0  0  0  0  0  0  0  0  0  0  0
8    4.7830    3.0590   31.6870   C 0  0  0  0  0  0  0  0  0  0  0  0
9    5.3620    3.9530   30.7080   C 0  0  0  0  0  0  0  0  0  0  0  0
10    6.3340    3.4280   29.7730   C 0  0  0  0  0  0  0  0  0  0  0  0
11    7.1120    4.6240   28.4260  Br 0  0  0  0  0  0  0  0  0  0  0  0
12    4.8000    5.8220   30.6670  Br 0  0  0  0  0  0  0  0  0  0  0  0
13    8.0630    1.2960   28.6000  Br 0  0  0  0  0  0  0  0  0  0  0  0
14    6.6480   -0.7180   30.9870  Br 0  0  0  0  0  0  0  0  0  0  0  0
15    3.7730    3.3080   32.7550   C 0  0  0  0  0  0  0  0  0  0  0  0
16    3.5740    2.1160   33.4260   O 0  0  0  0  0  0  0  0  0  0  0  0
17    3.1980    4.3600   33.0200   O 0  0  0  0  0  0  0  0  0  0  0  0
18    4.3880    1.0080   32.9020   C 0  0  0  0  0  0  0  0  0  0  0  0
19  1  2  2  0  0  0  0
20  1  6  1  0  0  0  0
21  1  9  1  0  0  0  0
22  2  3  1  0  0  0  0
23  2 10  1  0  0  0  0
24  3  4  2  0  0  0  0
25  3 14  1  0  0  0  0
26  4  5  1  0  0  0  0
27  4 11  1  0  0  0  0
28  5  6  2  0  0  0  0
29  5  8  1  0  0  0  0
30  6  7  1  0  0  0  0
31 11 12  1  0  0  0  0
32 11 13  2  0  0  0  0
33 12 14  1  0  0  0  0
34A    1
35C5
36A    2
37C4
38A    3
39C3
40A    4
41C8
42A    5
43C7
44A    6
45C6
46A    7
47BR6
48A    8
49BR7
50A    9
51BR5
52A   10
53BR4
54A   11
55C9
56A   12
57O1
58A   13
59O9
60A   14
61C2
62M  END
63>  <InstanceId>
6419GS_BSP_A_210
65
66>  <ChemCompId>
67BSP
68
69>  <PdbId>
7019GS
71
72>  <ChainId>
73A
74
75>  <ResidueNumber>
76210
77
78>  <InsertionCode>
79
80
81>  <Model>
821
83
84>  <AltIds>
85
86
87>  <MissingHeavyAtoms>
8822
89
90>  <ObservedFormula>
91C8 O2 Br4
92
93>  <Name>
943,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION
95
96>  <SystematicName>
972-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonato-phenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate
98
99>  <Synonyms>
100BROMOSULFALEIN
101
102>  <Type>
103NON-POLYMER
104
105>  <Formula>
106C20 H8 Br4 O10 S2
107
108>  <MolecularWeight>
109792.018
110
111>  <ModifiedDate>
1122011-06-04
113
114>  <Parent>
115
116
117>  <OneLetterCode>
118
119
120>  <SubcomponentList>
121
122
123>  <AmbiguousFlag>
124N
125
126>  <InChI>
127InChI=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
128
129>  <InChIKey>
130OHTXTCNTQJFRIG-UHFFFAOYSA-L
131
132>  <SMILES>
133c1cc(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
134
135$$$$
136