13KXJ_K68_A_1
2  RCSB PDB12061709313D
3Coordinates from PDB:3KXJ:A:1 Model:1 without hydrogens
4 17 18  0  0  0  0            999 V2000
5   22.1040    6.8660   20.5930   C 0  0  0  0  0  0  0  0  0  0  0  0
6   23.1530    6.3640   19.8340   C 0  0  0  0  0  0  0  0  0  0  0  0
7   23.4550    6.9660   18.6340   C 0  0  0  0  0  0  0  0  0  0  0  0
8   22.7540    8.0580   18.1490   C 0  0  0  0  0  0  0  0  0  0  0  0
9   21.7090    8.5540   18.9110   C 0  0  0  0  0  0  0  0  0  0  0  0
10   21.3880    7.9600   20.1250   C 0  0  0  0  0  0  0  0  0  0  0  0
11   21.6560    6.0690   22.2470  Br 0  0  0  0  0  0  0  0  0  0  0  0
12   19.9600    8.6490   21.1540  Br 0  0  0  0  0  0  0  0  0  0  0  0
13   20.7170   10.0420   18.2980  Br 0  0  0  0  0  0  0  0  0  0  0  0
14   23.2090    8.8490   16.4930  Br 0  0  0  0  0  0  0  0  0  0  0  0
15   24.0320    5.3500   19.9770   N 0  0  0  0  0  0  0  0  0  0  0  0
16   24.8410    5.3460   18.8860   C 0  0  0  0  0  0  0  0  0  0  0  0
17   24.4840    6.3420   18.0610   N 0  0  0  0  0  0  0  0  0  0  0  0
18   25.1040    6.6790   16.7800   C 0  0  0  0  0  0  0  0  0  0  0  0
19   25.2260    5.4330   15.9360   C 0  0  0  0  0  0  0  0  0  0  0  0
20   25.0340    5.5260   14.7040   O 0  0  0  0  0  0  0  0  0  0  0  0
21   25.5130    4.3550   16.5010   O 0  0  0  0  0  0  0  0  0  0  0  0
22  2  1  2  0  0  0  0
23  6  1  1  0  0  0  0
24  1  7  1  0  0  0  0
25  3  2  1  0  0  0  0
26  2 11  1  0  0  0  0
27  4  3  2  0  0  0  0
28 13  3  1  0  0  0  0
29 10  4  1  0  0  0  0
30  4  5  1  0  0  0  0
31  9  5  1  0  0  0  0
32  5  6  2  0  0  0  0
33  6  8  1  0  0  0  0
34 12 11  2  0  0  0  0
35 13 12  1  0  0  0  0
36 14 13  1  0  0  0  0
37 15 14  1  0  0  0  0
38 16 15  2  0  0  0  0
39 15 17  1  0  0  0  0
40A    1
41C1
42A    2
43C2
44A    3
45C3
46A    4
47C4
48A    5
49C5
50A    6
51C6
52A    7
53BR13
54A    8
55BR15
56A    9
57BR17
58A   10
59BR19
60A   11
61N21
62A   12
63C23
64A   13
65N25
66A   14
67C28
68A   15
69C30
70A   16
71O32
72A   17
73O34
74M  END
75>  <InstanceId>
763KXJ_K68_A_1
77
78>  <ChemCompId>
79K68
80
81>  <PdbId>
823KXJ
83
84>  <ChainId>
85A
86
87>  <ResidueNumber>
881
89
90>  <InsertionCode>
91
92
93>  <Model>
941
95
96>  <AltIds>
97
98
99>  <MissingHeavyAtoms>
1000
101
102>  <ObservedFormula>
103C9 N2 O2 Br4
104
105>  <Name>
106(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetic acid
107
108>  <SystematicName>
1092-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethanoic acid
110
111>  <Synonyms>
112
113
114>  <Type>
115NON-POLYMER
116
117>  <Formula>
118C9 H4 Br4 N2 O2
119
120>  <MolecularWeight>
121491.756
122
123>  <ModifiedDate>
1242011-06-04
125
126>  <Parent>
127
128
129>  <OneLetterCode>
130
131
132>  <SubcomponentList>
133
134
135>  <AmbiguousFlag>
136N
137
138>  <InChI>
139InChI=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)
140
141>  <InChIKey>
142WIMPWBKZHKEQQS-UHFFFAOYSA-N
143
144>  <SMILES>
145c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br
146
147$$$$
148