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