14LAU_W8X_A_402
2  RCSB PDB12061713313D
3Coordinates from PDB:4LAU:A:402 Model:1 without hydrogens
4 23 24  0  0  0  0            999 V2000
5    8.2370   -5.7270    6.7180   O 0  0  0  0  0  0  0  0  0  0  0  0
6    8.0100   -5.8900    5.4980   C 0  0  0  0  0  0  0  0  0  0  0  0
7    8.7140   -5.4600    4.5540   O 0  0  0  0  0  0  0  0  0  0  0  0
8    6.7590   -6.6470    5.0870   C 0  0  0  0  0  0  0  0  0  0  0  0
9    6.2290   -7.3680    6.1860   O 0  0  0  0  0  0  0  0  0  0  0  0
10    6.8410   -8.5060    6.6210   C 0  0  0  0  0  0  0  0  0  0  0  0
11    7.7050   -9.2200    5.8040   C 0  0  0  0  0  0  0  0  0  0  0  0
12    8.2560  -10.3960    6.2790   C 0  0  0  0  0  0  0  0  0  0  0  0
13    9.3510  -11.2900    5.2320  Cl 0  0  0  0  0  0  0  0  0  0  0  0
14    7.9980  -10.8820    7.5340   C 0  0  0  0  0  0  0  0  0  0  0  0
15    7.1440  -10.1560    8.3370   C 0  0  0  0  0  0  0  0  0  0  0  0
16    6.5520   -8.9810    7.8940   C 0  0  0  0  0  0  0  0  0  0  0  0
17    5.6950   -8.2420    8.8800   C 0  0  0  0  0  0  0  0  0  0  0  0
18    5.1420   -8.8280    9.8020   O 0  0  0  0  0  0  0  0  0  0  0  0
19    5.6670   -6.9190    8.8080   N 0  0  0  0  0  0  0  0  0  0  0  0
20    4.9460   -6.1120    9.7730   C 0  0  0  0  0  0  0  0  0  0  0  0
21    5.9080   -5.5420   10.8100   C 0  0  0  0  0  0  0  0  0  0  0  0
22    7.1990   -6.0420   10.9890   C 0  0  0  0  0  0  0  0  0  0  0  0
23    8.0500   -5.4810   11.9390   C 0  0  0  0  0  0  0  0  0  0  0  0
24    7.6110   -4.4160   12.7040   C 0  0  0  0  0  0  0  0  0  0  0  0
25    8.7950   -3.6370   13.9540  Br 0  0  0  0  0  0  0  0  0  0  0  0
26    6.3330   -3.9040   12.5380   C 0  0  0  0  0  0  0  0  0  0  0  0
27    5.4900   -4.4670   11.5830   C 0  0  0  0  0  0  0  0  0  0  0  0
28  3  2  2  0  0  0  0
29  4  2  1  0  0  0  0
30  4  5  1  0  0  0  0
31  9  8  1  0  0  0  0
32  2  1  1  0  0  0  0
33  7  8  2  0  0  0  0
34  7  6  1  0  0  0  0
35  5  6  1  0  0  0  0
36  8 10  1  0  0  0  0
37  6 12  2  0  0  0  0
38 10 11  2  0  0  0  0
39 12 11  1  0  0  0  0
40 12 13  1  0  0  0  0
41 15 13  1  0  0  0  0
42 15 16  1  0  0  0  0
43 13 14  2  0  0  0  0
44 16 17  1  0  0  0  0
45 17 18  2  0  0  0  0
46 17 23  1  0  0  0  0
47 18 19  1  0  0  0  0
48 23 22  2  0  0  0  0
49 19 20  2  0  0  0  0
50 22 20  1  0  0  0  0
51 20 21  1  0  0  0  0
52A    1
53O23
54A    2
55C21
56A    3
57O22
58A    4
59C20
60A    5
61O19
62A    6
63C12
64A    7
65C15
66A    8
67C17
68A    9
69CL1
70A   10
71C16
72A   11
73C14
74A   12
75C13
76A   13
77C10
78A   14
79O11
80A   15
81N9
82A   16
83C8
84A   17
85C2
86A   18
87C3
88A   19
89C5
90A   20
91C6
92A   21
93BR7
94A   22
95C4
96A   23
97C1
98M  END
99>  <InstanceId>
1004LAU_W8X_A_402
101
102>  <ChemCompId>
103W8X
104
105>  <PdbId>
1064LAU
107
108>  <ChainId>
109A
110
111>  <ResidueNumber>
112402
113
114>  <InsertionCode>
115
116
117>  <Model>
1181
119
120>  <AltIds>
121
122
123>  <MissingHeavyAtoms>
1240
125
126>  <ObservedFormula>
127C16 N O4 Br Cl
128
129>  <Name>
130{2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
131
132>  <SystematicName>
1332-[2-[(4-bromophenyl)methylcarbamoyl]-5-chloranyl-phenoxy]ethanoic acid
134
135>  <Synonyms>
136
137
138>  <Type>
139NON-POLYMER
140
141>  <Formula>
142C16 H13 Br Cl N O4
143
144>  <MolecularWeight>
145398.636
146
147>  <ModifiedDate>
1482014-04-25
149
150>  <Parent>
151
152
153>  <OneLetterCode>
154
155
156>  <SubcomponentList>
157
158
159>  <AmbiguousFlag>
160N
161
162>  <InChI>
163InChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21)
164
165>  <InChIKey>
166PAOIFRPAIJVWIK-UHFFFAOYSA-N
167
168>  <SMILES>
169c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)Br
170
171$$$$
172