14JBY_FSK_A_601
2  RCSB PDB12061713083D
3Coordinates from PDB:4JBY:A:601 Model:1 without hydrogens
4 16 16  0  0  0  0            999 V2000
5   46.5190   25.1720   54.5990   N 0  0  0  0  0  0  0  0  0  0  0  0
6   47.6180   25.5430   55.5300   C 0  0  0  0  0  0  0  0  0  0  0  0
7   45.2220   26.7980   55.6080   O 0  0  0  0  0  0  0  0  0  0  0  0
8   43.2350   24.4580   52.2960   O 0  0  0  0  0  0  0  0  0  0  0  0
9   44.2420   25.6190   53.9390   N 0  0  0  0  0  0  0  0  0  0  0  0
10   45.3260   25.9150   54.7680   C 0  0  0  0  0  0  0  0  0  0  0  0
11   44.2650   24.6170   52.9580   C 0  0  0  0  0  0  0  0  0  0  0  0
12   45.5210   23.8930   52.8350   C 0  0  0  0  0  0  0  0  0  0  0  0
13   45.5150   22.8460   51.7890   C 0  0  0  0  0  0  0  0  0  0  0  0
14   46.6050   24.1630   53.6170   C 0  0  0  0  0  0  0  0  0  0  0  0
15   47.8690   23.3930   53.4790   C 0  0  0  0  0  0  0  0  0  0  0  0
16   49.0040   23.8180   52.9140   C 0  0  0  0  0  0  0  0  0  0  0  0
17   49.2370   25.2700   52.5950   C 0  0  0  0  0  0  0  0  0  0  0  0
18   50.2320   22.9760   52.6560   C 0  0  0  0  0  0  0  0  0  0  0  0
19   50.1260   25.7400   53.5000   F 0  0  0  0  0  0  0  0  0  0  0  0
20   49.8490   21.6340   52.7490   O 0  0  0  0  0  0  0  0  0  0  0  0
21  9  8  1  0  0  0  0
22  4  7  2  0  0  0  0
23 13 12  1  0  0  0  0
24 13 15  1  0  0  0  0
25 14 16  1  0  0  0  0
26 14 12  1  0  0  0  0
27  8  7  1  0  0  0  0
28  8 10  2  0  0  0  0
29 12 11  2  0  0  0  0
30  7  5  1  0  0  0  0
31 11 10  1  0  0  0  0
32 10  1  1  0  0  0  0
33  5  6  1  0  0  0  0
34  1  6  1  0  0  0  0
35  1  2  1  0  0  0  0
36  6  3  2  0  0  0  0
37A    1
38N1
39A    2
40C6
41A    3
42O1
43A    4
44O2
45A    5
46N2
47A    6
48C1
49A    7
50C2
51A    8
52C3
53A    9
54C4
55A   10
56C5
57A   11
58C11
59A   12
60C12
61A   13
62C14
63A   14
64C13
65A   15
66F
67A   16
68O3
69M  END
70>  <InstanceId>
714JBY_FSK_A_601
72
73>  <ChemCompId>
74FSK
75
76>  <PdbId>
774JBY
78
79>  <ChainId>
80A
81
82>  <ResidueNumber>
83601
84
85>  <InsertionCode>
86
87
88>  <Model>
891
90
91>  <AltIds>
92
93
94>  <MissingHeavyAtoms>
950
96
97>  <ObservedFormula>
98C10 N2 O3 F
99
100>  <Name>
1016-[(1Z)-3-fluoro-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione
102
103>  <SystematicName>
1046-[(Z)-2-(fluoranylmethyl)-3-oxidanyl-prop-1-enyl]-1,5-dimethyl-pyrimidine-2,4-dione
105
106>  <Synonyms>
107
108
109>  <Type>
110NON-POLYMER
111
112>  <Formula>
113C10 H13 F N2 O3
114
115>  <MolecularWeight>
116228.22
117
118>  <ModifiedDate>
1192013-03-01
120
121>  <Parent>
122
123
124>  <OneLetterCode>
125
126
127>  <SubcomponentList>
128
129
130>  <AmbiguousFlag>
131N
132
133>  <InChI>
134InChI=1S/C10H13FN2O3/c1-6-8(3-7(4-11)5-14)13(2)10(16)12-9(6)15/h3,14H,4-5H2,1-2H3,(H,12,15,16)/b7-3+
135
136>  <InChIKey>
137NEZZLCCSEJKABY-XVNBXDOJSA-N
138
139>  <SMILES>
140CC1=C(N(C(=O)NC1=O)C)/C=C(/CO)\CF
141
142$$$$
143