14FR8_TNG_A_601
2  RCSB PDB12061712353D
3Coordinates from PDB:4FR8:A:601 Model:1 without hydrogens
4 15 14  0  0  0  0            999 V2000
5    1.2290   47.3290   46.9750   O 0  5  0  0  0  0  0  0  0  0  0  0
6    1.6700   48.3700   47.3180   N 0  3  0  0  0  0  0  0  0  0  0  0
7    2.4620   49.0600   46.7390   O 0  0  0  0  0  0  0  0  0  0  0  0
8    1.1700   48.8650   48.5370   O 0  0  0  0  0  0  0  0  0  0  0  0
9    0.9500   50.3040   48.5390   C 0  0  0  0  0  0  0  0  0  0  0  0
10    1.7590   50.9800   49.6710   C 0  0  0  0  0  0  0  0  0  0  0  0
11    2.9390   50.1700   49.7210   O 0  0  0  0  0  0  0  0  0  0  0  0
12    4.0090   50.6780   48.9730   N 0  3  0  0  0  0  0  0  0  0  0  0
13    4.1300   51.8700   48.9410   O 0  5  0  0  0  0  0  0  0  0  0  0
14    4.6970   49.8530   48.4770   O 0  0  0  0  0  0  0  0  0  0  0  0
15    1.0190   50.9200   51.0240   C 0  0  0  0  0  0  0  0  0  0  0  0
16   -0.3940   51.1640   50.8120   O 0  0  0  0  0  0  0  0  0  0  0  0
17   -1.2400   50.3160   51.5720   N 0  3  0  0  0  0  0  0  0  0  0  0
18   -1.6660   50.7930   52.5780   O 0  5  0  0  0  0  0  0  0  0  0  0
19   -1.3990   49.2130   51.1350   O 0  0  0  0  0  0  0  0  0  0  0  0
20  2  1  1  0  0  0  0
21  2  4  1  0  0  0  0
22  3  2  2  0  0  0  0
23  4  5  1  0  0  0  0
24  5  6  1  0  0  0  0
25  6  7  1  0  0  0  0
26  6 11  1  0  0  0  0
27  8  7  1  0  0  0  0
28  9  8  1  0  0  0  0
29 10  8  2  0  0  0  0
30 12 11  1  0  0  0  0
31 12 13  1  0  0  0  0
32 13 14  1  0  0  0  0
33 15 13  2  0  0  0  0
34M  CHG  6   1  -1   2   1   8   1   9  -1  13   1  14  -1
35A    1
36O9
37A    2
38N3
39A    3
40O8
41A    4
42O7
43A    5
44C3
45A    6
46C2
47A    7
48O4
49A    8
50N2
51A    9
52O6
53A   10
54O5
55A   11
56C1
57A   12
58O3
59A   13
60N1
61A   14
62O2
63A   15
64O1
65M  END
66>  <InstanceId>
674FR8_TNG_A_601
68
69>  <ChemCompId>
70TNG
71
72>  <PdbId>
734FR8
74
75>  <ChainId>
76A
77
78>  <ResidueNumber>
79601
80
81>  <InsertionCode>
82
83
84>  <Model>
851
86
87>  <AltIds>
88
89
90>  <MissingHeavyAtoms>
910
92
93>  <ObservedFormula>
94C3 N3 O9
95
96>  <Name>
97propane-1,2,3-triyl trinitrate
98
99>  <SystematicName>
1001,3-dinitrooxypropan-2-yl nitrate
101
102>  <Synonyms>
103nitroglycerin
104
105>  <Type>
106NON-POLYMER
107
108>  <Formula>
109C3 H5 N3 O9
110
111>  <MolecularWeight>
112227.086
113
114>  <ModifiedDate>
1152012-09-21
116
117>  <Parent>
118
119
120>  <OneLetterCode>
121
122
123>  <SubcomponentList>
124
125
126>  <AmbiguousFlag>
127N
128
129>  <InChI>
130InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
131
132>  <InChIKey>
133SNIOPGDIGTZGOP-UHFFFAOYSA-N
134
135>  <SMILES>
136C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
137
138$$$$
139