11GYY_FHC_A_500
2  RCSB PDB12061702393D
3Coordinates from PDB:1GYY:A:500 Model:1 without hydrogens
4 13 13  0  0  0  0            999 V2000
5   12.1640    2.4570   -4.4480   C 0  0  0  0  0  0  0  0  0  0  0  0
6   12.4360    1.4470   -3.4280   C 0  0  0  0  0  0  0  0  0  0  0  0
7   13.4880    1.3100   -2.6160   C 0  0  0  0  0  0  0  0  0  0  0  0
8   14.6510    2.1900   -2.5690   C 0  0  0  0  0  0  0  0  0  0  0  0
9   15.7850    1.7830   -2.4520   O 0  0  0  0  0  0  0  0  0  0  0  0
10   14.3920    3.5010   -2.7030   O 0  5  0  0  0  0  0  0  0  0  0  0
11   13.5340    0.2590   -1.7540   F 0  0  0  0  0  0  0  0  0  0  0  0
12   13.1750    2.9500   -5.2850   C 0  0  0  0  0  0  0  0  0  0  0  0
13   12.9230    3.8910   -6.2590   C 0  0  0  0  0  0  0  0  0  0  0  0
14   11.6220    4.3610   -6.4280   C 0  0  0  0  0  0  0  0  0  0  0  0
15   11.3540    5.3150   -7.3740   O 0  0  0  0  0  0  0  0  0  0  0  0
16   10.6230    3.8720   -5.6120   C 0  0  0  0  0  0  0  0  0  0  0  0
17   10.8590    2.9250   -4.6370   C 0  0  0  0  0  0  0  0  0  0  0  0
18  1  2  1  0  0  0  0
19  1  8  1  0  0  0  0
20  1 13  2  0  0  0  0
21  2  3  2  0  0  0  0
22  3  4  1  0  0  0  0
23  3  7  1  0  0  0  0
24  4  5  2  0  0  0  0
25  4  6  1  0  0  0  0
26  8  9  2  0  0  0  0
27  9 10  1  0  0  0  0
28 10 11  1  0  0  0  0
29 10 12  2  0  0  0  0
30 12 13  1  0  0  0  0
31M  CHG  1   6  -1
32A    1
33C1
34A    2
35C7
36A    3
37C8
38A    4
39C9
40A    5
41O3
42A    6
43O2
44A    7
45F1
46A    8
47C6
48A    9
49C5
50A   10
51C4
52A   11
53O1
54A   12
55C3
56A   13
57C2
58M  END
59>  <InstanceId>
601GYY_FHC_A_500
61
62>  <ChemCompId>
63FHC
64
65>  <PdbId>
661GYY
67
68>  <ChainId>
69A
70
71>  <ResidueNumber>
72500
73
74>  <InsertionCode>
75
76
77>  <Model>
781
79
80>  <AltIds>
81
82
83>  <MissingHeavyAtoms>
840
85
86>  <ObservedFormula>
87C9 O3 F
88
89>  <Name>
902-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE
91
92>  <SystematicName>
93(E)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate
94
95>  <Synonyms>
96(E)-2-FLUORO-P-HYDROXYCINNAMATE
97
98>  <Type>
99NON-POLYMER
100
101>  <Formula>
102C9 H6 F O3
103
104>  <MolecularWeight>
105181.141
106
107>  <ModifiedDate>
1082011-06-04
109
110>  <Parent>
111
112
113>  <OneLetterCode>
114
115
116>  <SubcomponentList>
117
118
119>  <AmbiguousFlag>
120N
121
122>  <InChI>
123InChI=1S/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5+
124
125>  <InChIKey>
126SBIZDOWXYPNTOJ-VMPITWQZSA-M
127
128>  <SMILES>
129c1cc(ccc1\C=C(/C(=O)[O-])\F)O
130
131$$$$
132