13PD8_HA7_A_261 2 RCSB PDB12061710143D 3Coordinates from PDB:3PD8:A:261 Model:1 without hydrogens 4 13 14 0 0 0 0 999 V2000 5 45.0650 27.2480 40.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 6 45.0290 28.4860 41.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 7 45.8960 28.5100 42.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 8 45.9020 26.4610 41.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 9 47.8050 25.2590 43.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 10 45.8670 27.4050 45.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 11 46.2170 24.9930 41.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 12 47.4810 26.0150 45.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 13 46.6830 24.4470 42.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 14 44.4490 26.8460 39.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 15 47.4060 26.6370 43.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 16 46.4150 27.2500 42.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 17 46.8580 26.6780 45.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 18 1 2 2 0 0 0 0 19 1 4 1 0 0 0 0 20 2 3 1 0 0 0 0 21 3 12 1 0 0 0 0 22 4 12 2 0 0 0 0 23 5 11 1 0 0 0 0 24 7 4 1 0 0 0 0 25 7 9 1 0 0 0 0 26 9 5 1 0 0 0 0 27 10 1 1 0 0 0 0 28 11 13 1 0 0 0 0 29 12 11 1 0 0 0 0 30 13 6 2 0 0 0 0 31 13 8 1 0 0 0 0 32A 1 33C1 34A 2 35N1 36A 3 37O1 38A 4 39C2 40A 5 41N2 42A 6 43O2 44A 7 45C3 46A 8 47O3 48A 9 49C4 50A 10 51O4 52A 11 53C5 54A 12 55C6 56A 13 57C7 58M END 59> <InstanceId> 603PD8_HA7_A_261 61 62> <ChemCompId> 63HA7 64 65> <PdbId> 663PD8 67 68> <ChainId> 69A 70 71> <ResidueNumber> 72261 73 74> <InsertionCode> 75 76 77> <Model> 781 79 80> <AltIds> 81 82 83> <MissingHeavyAtoms> 8413 85 86> <ObservedFormula> 87C7 N2 O4 88 89> <Name> 90(7S)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-7-carboxylic acid 91 92> <SystematicName> 93 94 95> <Synonyms> 96 97 98> <Type> 99NON-POLYMER 100 101> <Formula> 102C7 H8 N2 O4 103 104> <MolecularWeight> 105184.149 106 107> <ModifiedDate> 1082012-01-05 109 110> <Parent> 111 112 113> <OneLetterCode> 114 115 116> <SubcomponentList> 117 118 119> <AmbiguousFlag> 120N 121 122> <InChI> 123InChI=1S/C7H8N2O4/c10-6-3-1-2-8-4(7(11)12)5(3)13-9-6/h4,8H,1-2H2,(H,9,10)(H,11,12)/t4-/m0/s1 124 125> <InChIKey> 126YRSIGIYXZNQZCI-BYPYZUCNSA-N 127 128> <SMILES> 129C1CN[C@@H](c2c1c(no2)O)C(=O)O 130 131$$$$ 132