15MKU_J57_A_501
2  RCSB PDB12061719033D
3Coordinates from PDB:5MKU:A:501 Model:1 without hydrogens
4 21 22  0  0  0  0            999 V2000
5   29.7690  -14.0430  -12.9750   C 0  0  0  0  0  0  0  0  0  0  0  0
6   29.9260  -15.2660  -13.4380   C 0  0  0  0  0  0  0  0  0  0  0  0
7   29.0810  -16.4360  -13.1430   C 0  0  0  0  0  0  0  0  0  0  0  0
8   29.0140  -17.4700  -14.0830   C 0  0  0  0  0  0  0  0  0  0  0  0
9   28.0700  -18.5060  -13.9850   C 0  0  0  0  0  0  0  0  0  0  0  0
10   27.9820  -19.5440  -15.0520   C 0  0  0  0  0  0  0  0  0  0  0  0
11   27.9500  -19.2020  -16.4090   C 0  0  0  0  0  0  0  0  0  0  0  0
12   27.8550  -20.1640  -17.4090   C 0  0  0  0  0  0  0  0  0  0  0  0
13   31.5680  -13.0260  -14.1300   O 0  0  0  0  0  0  0  0  0  0  0  0
14   30.5390  -12.8920  -13.4670   C 0  0  0  0  0  0  0  0  0  0  0  0
15   30.0890  -11.7630  -13.0730   O 0  0  0  0  0  0  0  0  0  0  0  0
16   28.1900  -16.4530  -12.0780   C 0  0  0  0  0  0  0  0  0  0  0  0
17   27.2720  -17.4800  -11.9380   C 0  0  0  0  0  0  0  0  0  0  0  0
18   27.1930  -18.4840  -12.8920   C 0  0  0  0  0  0  0  0  0  0  0  0
19   26.2520  -19.4830  -12.8560   O 0  0  0  0  0  0  0  0  0  0  0  0
20   27.8990  -20.8940  -14.7230   C 0  0  0  0  0  0  0  0  0  0  0  0
21   27.8030  -21.8570  -15.7050   C 0  0  0  0  0  0  0  0  0  0  0  0
22   27.8070  -21.5000  -17.0420   C 0  0  0  0  0  0  0  0  0  0  0  0
23   27.7710  -19.7630  -18.8750   C 0  0  0  0  0  0  0  0  0  0  0  0
24   28.9830  -18.9690  -19.2700   C 0  0  0  0  0  0  0  0  0  0  0  0
25   26.5390  -18.9110  -19.1920   C 0  0  0  0  0  0  0  0  0  0  0  0
26 20 19  1  0  0  0  0
27 21 19  1  0  0  0  0
28 19  8  1  0  0  0  0
29  8 18  2  0  0  0  0
30  8  7  1  0  0  0  0
31 18 17  1  0  0  0  0
32  7  6  2  0  0  0  0
33 17 16  2  0  0  0  0
34  6 16  1  0  0  0  0
35  6  5  1  0  0  0  0
36  9 10  2  0  0  0  0
37  4  5  2  0  0  0  0
38  4  3  1  0  0  0  0
39  5 14  1  0  0  0  0
40 10 11  1  0  0  0  0
41 10  1  1  0  0  0  0
42  2  3  1  0  0  0  0
43  2  1  2  0  0  0  0
44  3 12  2  0  0  0  0
45 14 15  1  0  0  0  0
46 14 13  2  0  0  0  0
47 12 13  1  0  0  0  0
48A    1
49C1
50A    2
51C2
52A    3
53C3
54A    4
55C4
56A    5
57C5
58A    6
59C6
60A    7
61C7
62A    8
63C8
64A    9
65O
66A   10
67C
68A   11
69O1
70A   12
71C17
72A   13
73C16
74A   14
75C15
76A   15
77O2
78A   16
79C14
80A   17
81C13
82A   18
83C12
84A   19
85C9
86A   20
87C11
88A   21
89C10
90M  END
91>  <InstanceId>
925MKU_J57_A_501
93
94>  <ChemCompId>
95J57
96
97>  <PdbId>
985MKU
99
100>  <ChainId>
101A
102
103>  <ResidueNumber>
104501
105
106>  <InsertionCode>
107
108
109>  <Model>
1101
111
112>  <AltIds>
113
114
115>  <MissingHeavyAtoms>
1160
117
118>  <ObservedFormula>
119C18 O3
120
121>  <Name>
122(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid
123
124>  <SystematicName>
125(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid
126
127>  <Synonyms>
128
129
130>  <Type>
131NON-POLYMER
132
133>  <Formula>
134C18 H18 O3
135
136>  <MolecularWeight>
137282.334
138
139>  <ModifiedDate>
1402017-11-03
141
142>  <Parent>
143
144
145>  <OneLetterCode>
146
147
148>  <SubcomponentList>
149
150
151>  <AmbiguousFlag>
152N
153
154>  <InChI>
155InChI=1S/C18H18O3/c1-12(2)14-4-3-5-15(11-14)16-10-13(6-8-17(16)19)7-9-18(20)21/h3-12,19H,1-2H3,(H,20,21)/b9-7+
156
157>  <InChIKey>
158CIHKFLQGYXDCJN-VQHVLOKHSA-N
159
160>  <SMILES>
161CC(C)c1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O
162
163$$$$
164