15LIY_DQP_X_402
2  RCSB PDB12061718493D
3Coordinates from PDB:5LIY:X:402 Model:1 without hydrogens
4 27 28  0  0  0  0            999 V2000
5   -4.2760   23.3500   -6.3750   C 0  0  0  0  0  0  0  0  0  0  0  0
6   -3.4400   22.6270   -5.5350   C 0  0  0  0  0  0  0  0  0  0  0  0
7   -4.1360   23.1820   -7.7510   C 0  0  0  0  0  0  0  0  0  0  0  0
8   -2.5230   21.7350   -6.0740   C 0  0  0  0  0  0  0  0  0  0  0  0
9   -3.2080   22.2930   -8.2760   C 0  0  0  0  0  0  0  0  0  0  0  0
10   -2.4060   21.5620   -7.4310   C 0  0  0  0  0  0  0  0  0  0  0  0
11   -5.2330   24.3550   -5.7660   C 0  0  0  0  0  0  0  0  0  0  0  0
12   -4.2070   25.2950   -5.3400   N 0  0  0  0  0  0  0  0  0  0  0  0
13   -3.5030   26.1100   -6.1360   C 0  0  0  0  0  0  0  0  0  0  0  0
14   -2.3960   26.9920   -5.6370   C 0  0  0  0  0  0  0  0  0  0  0  0
15   -2.4370   27.7150   -4.4560   C 0  0  0  0  0  0  0  0  0  0  0  0
16   -1.2550   27.0360   -6.4340   C 0  0  0  0  0  0  0  0  0  0  0  0
17   -1.3330   28.4940   -4.0890   C 0  0  0  0  0  0  0  0  0  0  0  0
18   -0.1600   27.8120   -6.0740   C 0  0  0  0  0  0  0  0  0  0  0  0
19   -0.1930   28.5450   -4.8950   C 0  0  0  0  0  0  0  0  0  0  0  0
20   -3.7170   26.1540   -7.3320   O 0  0  0  0  0  0  0  0  0  0  0  0
21   -3.5570   27.6620   -3.6630   O 0  0  0  0  0  0  0  0  0  0  0  0
22   -3.6230   28.3830   -2.4390   C 0  0  0  0  0  0  0  0  0  0  0  0
23   -4.5740   27.7090   -1.4700   C 0  0  0  0  0  0  0  0  0  0  0  0
24   -4.7250   26.4700   -1.4730   O 0  0  0  0  0  0  0  0  0  0  0  0
25   -5.2070   28.4320   -0.6800   O 0  0  0  0  0  0  0  0  0  0  0  0
26    1.2440   29.5390   -4.4500  Cl 0  0  0  0  0  0  0  0  0  0  0  0
27   -1.1100   20.3600   -8.1240  Br 0  0  0  0  0  0  0  0  0  0  0  0
28   -5.2240   24.0980   -8.9820  Br 0  0  0  0  0  0  0  0  0  0  0  0
29   -3.5820   22.8120   -3.6580  Br 0  0  0  0  0  0  0  0  0  0  0  0
30   -3.0600   22.0590  -10.1510  Br 0  0  0  0  0  0  0  0  0  0  0  0
31   -1.3690   20.7240   -4.9860  Br 0  0  0  0  0  0  0  0  0  0  0  0
32 26  5  1  0  0  0  0
33 24  3  1  0  0  0  0
34  5  3  2  0  0  0  0
35  5  6  1  0  0  0  0
36 23  6  1  0  0  0  0
37  3  1  1  0  0  0  0
38  6  4  2  0  0  0  0
39 16  9  2  0  0  0  0
40 12 14  2  0  0  0  0
41 12 10  1  0  0  0  0
42  1  7  1  0  0  0  0
43  1  2  2  0  0  0  0
44  9 10  1  0  0  0  0
45  9  8  1  0  0  0  0
46 14 15  1  0  0  0  0
47  4  2  1  0  0  0  0
48  4 27  1  0  0  0  0
49  7  8  1  0  0  0  0
50 10 11  2  0  0  0  0
51  2 25  1  0  0  0  0
52 15 22  1  0  0  0  0
53 15 13  2  0  0  0  0
54 11 13  1  0  0  0  0
55 11 17  1  0  0  0  0
56 17 18  1  0  0  0  0
57 18 19  1  0  0  0  0
58 20 19  2  0  0  0  0
59 19 21  1  0  0  0  0
60A    1
61C1
62A    2
63C2
64A    3
65C3
66A    4
67C4
68A    5
69C5
70A    6
71C6
72A    7
73C7
74A    8
75N8
76A    9
77C9
78A   10
79C10
80A   11
81C11
82A   12
83C12
84A   13
85C13
86A   14
87C14
88A   15
89C15
90A   16
91O16
92A   17
93O17
94A   18
95C18
96A   19
97C19
98A   20
99O20
100A   21
101O21
102A   22
103CL2
104A   23
105BR3
106A   24
107BR4
108A   25
109BR5
110A   26
111BR6
112A   27
113BR7
114M  END
115>  <InstanceId>
1165LIY_DQP_X_402
117
118>  <ChemCompId>
119DQP
120
121>  <PdbId>
1225LIY
123
124>  <ChainId>
125X
126
127>  <ResidueNumber>
128402
129
130>  <InsertionCode>
131
132
133>  <Model>
1341
135
136>  <AltIds>
137
138
139>  <MissingHeavyAtoms>
1400
141
142>  <ObservedFormula>
143C16 N O4 Br5 Cl
144
145>  <Name>
146{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
147
148>  <SystematicName>
1492-[5-chloranyl-2-[[2,3,4,5,6-pentakis(bromanyl)phenyl]methylcarbamoyl]phenoxy]ethanoic acid
150
151>  <Synonyms>
152
153
154>  <Type>
155NON-POLYMER
156
157>  <Formula>
158C16 H9 Br5 Cl N O4
159
160>  <MolecularWeight>
161714.22
162
163>  <ModifiedDate>
1642016-10-07
165
166>  <Parent>
167
168
169>  <OneLetterCode>
170
171
172>  <SubcomponentList>
173
174
175>  <AmbiguousFlag>
176N
177
178>  <InChI>
179InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
180
181>  <InChIKey>
182QYSFXUVFRUYJCZ-UHFFFAOYSA-N
183
184>  <SMILES>
185c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2Br)Br)Br)Br)Br
186
187$$$$
188