11GYY_FHC_A_500 2 RCSB PDB12061702393D 3Coordinates from PDB:1GYY:A:500 Model:1 without hydrogens 4 13 13 0 0 0 0 999 V2000 5 12.1640 2.4570 -4.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 6 12.4360 1.4470 -3.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 7 13.4880 1.3100 -2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 8 14.6510 2.1900 -2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 9 15.7850 1.7830 -2.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 10 14.3920 3.5010 -2.7030 O 0 5 0 0 0 0 0 0 0 0 0 0 11 13.5340 0.2590 -1.7540 F 0 0 0 0 0 0 0 0 0 0 0 0 12 13.1750 2.9500 -5.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 13 12.9230 3.8910 -6.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 14 11.6220 4.3610 -6.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 15 11.3540 5.3150 -7.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 16 10.6230 3.8720 -5.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 17 10.8590 2.9250 -4.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 18 1 2 1 0 0 0 0 19 1 8 1 0 0 0 0 20 1 13 2 0 0 0 0 21 2 3 2 0 0 0 0 22 3 4 1 0 0 0 0 23 3 7 1 0 0 0 0 24 4 5 2 0 0 0 0 25 4 6 1 0 0 0 0 26 8 9 2 0 0 0 0 27 9 10 1 0 0 0 0 28 10 11 1 0 0 0 0 29 10 12 2 0 0 0 0 30 12 13 1 0 0 0 0 31M CHG 1 6 -1 32A 1 33C1 34A 2 35C7 36A 3 37C8 38A 4 39C9 40A 5 41O3 42A 6 43O2 44A 7 45F1 46A 8 47C6 48A 9 49C5 50A 10 51C4 52A 11 53O1 54A 12 55C3 56A 13 57C2 58M END 59> <InstanceId> 601GYY_FHC_A_500 61 62> <ChemCompId> 63FHC 64 65> <PdbId> 661GYY 67 68> <ChainId> 69A 70 71> <ResidueNumber> 72500 73 74> <InsertionCode> 75 76 77> <Model> 781 79 80> <AltIds> 81 82 83> <MissingHeavyAtoms> 840 85 86> <ObservedFormula> 87C9 O3 F 88 89> <Name> 902-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE 91 92> <SystematicName> 93(E)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate 94 95> <Synonyms> 96(E)-2-FLUORO-P-HYDROXYCINNAMATE 97 98> <Type> 99NON-POLYMER 100 101> <Formula> 102C9 H6 F O3 103 104> <MolecularWeight> 105181.141 106 107> <ModifiedDate> 1082011-06-04 109 110> <Parent> 111 112 113> <OneLetterCode> 114 115 116> <SubcomponentList> 117 118 119> <AmbiguousFlag> 120N 121 122> <InChI> 123InChI=1S/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5+ 124 125> <InChIKey> 126SBIZDOWXYPNTOJ-VMPITWQZSA-M 127 128> <SMILES> 129c1cc(ccc1\C=C(/C(=O)[O-])\F)O 130 131$$$$ 132