11GTZ_DHK_A_1162 2 RCSB PDB12061702383D 3Coordinates from PDB:1GTZ:A:1162 Model:1 without hydrogens 4 12 12 0 0 0 0 999 V2000 5 0.6440 -16.6000 38.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 6 0.7580 -15.2300 38.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 7 0.5120 -14.9610 40.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1.3650 -14.2660 37.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 9 1.9380 -13.3540 38.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 10 2.3310 -14.8420 37.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 11 1.2940 -17.0350 37.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 12 1.7870 -16.0340 36.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 13 0.8390 -18.2890 36.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 14 0.3290 -18.2960 35.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 15 0.7710 -19.2830 37.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 16 2.4840 -13.8920 36.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 17 1 2 2 0 0 0 0 18 1 7 1 0 0 0 0 19 2 3 1 0 0 0 0 20 2 4 1 0 0 0 0 21 4 5 1 0 0 0 0 22 4 6 1 0 0 0 0 23 6 8 1 0 0 0 0 24 6 12 1 0 0 0 0 25 7 8 1 0 0 0 0 26 7 9 1 0 0 0 0 27 9 10 2 0 0 0 0 28 9 11 1 0 0 0 0 29A 1 30C2 31A 2 32C3 33A 3 34O3 35A 4 36C4 37A 5 38O4 39A 6 40C5 41A 7 42C1 43A 8 44C6 45A 9 46C 47A 10 48O1 49A 11 50O2 51A 12 52O5 53M END 54> <InstanceId> 551GTZ_DHK_A_1162 56 57> <ChemCompId> 58DHK 59 60> <PdbId> 611GTZ 62 63> <ChainId> 64A 65 66> <ResidueNumber> 671162 68 69> <InsertionCode> 70 71 72> <Model> 731 74 75> <AltIds> 76 77 78> <MissingHeavyAtoms> 790 80 81> <ObservedFormula> 82C7 O5 83 84> <Name> 853-DEHYDROSHIKIMATE 86 87> <SystematicName> 88(1S,4S,5R)-3,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid 89 90> <Synonyms> 91 92 93> <Type> 94NON-POLYMER 95 96> <Formula> 97C7 H10 O5 98 99> <MolecularWeight> 100174.151 101 102> <ModifiedDate> 1032011-06-04 104 105> <Parent> 106 107 108> <OneLetterCode> 109 110 111> <SubcomponentList> 112 113 114> <AmbiguousFlag> 115N 116 117> <InChI> 118InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,3,5-6,8-10H,2H2,(H,11,12)/t3-,5-,6-/m1/s1 119 120> <InChIKey> 121YVYKOQWMJZXRRM-UYFOZJQFSA-N 122 123> <SMILES> 124C1[C@@H](C=C([C@H]([C@@H]1O)O)O)C(=O)O 125 126$$$$ 127