4FR8_TNG_A_601
  RCSB PDB12061712353D
Coordinates from PDB:4FR8:A:601 Model:1 without hydrogens
 15 14  0  0  0  0            999 V2000
    1.2290   47.3290   46.9750   O 0  5  0  0  0  0  0  0  0  0  0  0
    1.6700   48.3700   47.3180   N 0  3  0  0  0  0  0  0  0  0  0  0
    2.4620   49.0600   46.7390   O 0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   48.8650   48.5370   O 0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   50.3040   48.5390   C 0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   50.9800   49.6710   C 0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   50.1700   49.7210   O 0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   50.6780   48.9730   N 0  3  0  0  0  0  0  0  0  0  0  0
    4.1300   51.8700   48.9410   O 0  5  0  0  0  0  0  0  0  0  0  0
    4.6970   49.8530   48.4770   O 0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   50.9200   51.0240   C 0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   51.1640   50.8120   O 0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   50.3160   51.5720   N 0  3  0  0  0  0  0  0  0  0  0  0
   -1.6660   50.7930   52.5780   O 0  5  0  0  0  0  0  0  0  0  0  0
   -1.3990   49.2130   51.1350   O 0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  2  0  0  0  0
M  CHG  6   1  -1   2   1   8   1   9  -1  13   1  14  -1
A    1
O9
A    2
N3
A    3
O8
A    4
O7
A    5
C3
A    6
C2
A    7
O4
A    8
N2
A    9
O6
A   10
O5
A   11
C1
A   12
O3
A   13
N1
A   14
O2
A   15
O1
M  END
>  <InstanceId>
4FR8_TNG_A_601

>  <ChemCompId>
TNG

>  <PdbId>
4FR8

>  <ChainId>
A

>  <ResidueNumber>
601

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C3 N3 O9

>  <Name>
propane-1,2,3-triyl trinitrate

>  <SystematicName>
1,3-dinitrooxypropan-2-yl nitrate

>  <Synonyms>
nitroglycerin

>  <Type>
NON-POLYMER

>  <Formula>
C3 H5 N3 O9

>  <MolecularWeight>
227.086

>  <ModifiedDate>
2012-09-21

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2

>  <InChIKey>
SNIOPGDIGTZGOP-UHFFFAOYSA-N

>  <SMILES>
C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]

$$$$
