15MKU_J57_A_501 2 RCSB PDB12061719033D 3Coordinates from PDB:5MKU:A:501 Model:1 without hydrogens 4 21 22 0 0 0 0 999 V2000 5 29.7690 -14.0430 -12.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 6 29.9260 -15.2660 -13.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 7 29.0810 -16.4360 -13.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 8 29.0140 -17.4700 -14.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 9 28.0700 -18.5060 -13.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 10 27.9820 -19.5440 -15.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 11 27.9500 -19.2020 -16.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 12 27.8550 -20.1640 -17.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 13 31.5680 -13.0260 -14.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 14 30.5390 -12.8920 -13.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 15 30.0890 -11.7630 -13.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 16 28.1900 -16.4530 -12.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 17 27.2720 -17.4800 -11.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 18 27.1930 -18.4840 -12.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 19 26.2520 -19.4830 -12.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 20 27.8990 -20.8940 -14.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 21 27.8030 -21.8570 -15.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 22 27.8070 -21.5000 -17.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 23 27.7710 -19.7630 -18.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 24 28.9830 -18.9690 -19.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 25 26.5390 -18.9110 -19.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 26 20 19 1 0 0 0 0 27 21 19 1 0 0 0 0 28 19 8 1 0 0 0 0 29 8 18 2 0 0 0 0 30 8 7 1 0 0 0 0 31 18 17 1 0 0 0 0 32 7 6 2 0 0 0 0 33 17 16 2 0 0 0 0 34 6 16 1 0 0 0 0 35 6 5 1 0 0 0 0 36 9 10 2 0 0 0 0 37 4 5 2 0 0 0 0 38 4 3 1 0 0 0 0 39 5 14 1 0 0 0 0 40 10 11 1 0 0 0 0 41 10 1 1 0 0 0 0 42 2 3 1 0 0 0 0 43 2 1 2 0 0 0 0 44 3 12 2 0 0 0 0 45 14 15 1 0 0 0 0 46 14 13 2 0 0 0 0 47 12 13 1 0 0 0 0 48A 1 49C1 50A 2 51C2 52A 3 53C3 54A 4 55C4 56A 5 57C5 58A 6 59C6 60A 7 61C7 62A 8 63C8 64A 9 65O 66A 10 67C 68A 11 69O1 70A 12 71C17 72A 13 73C16 74A 14 75C15 76A 15 77O2 78A 16 79C14 80A 17 81C13 82A 18 83C12 84A 19 85C9 86A 20 87C11 88A 21 89C10 90M END 91> <InstanceId> 925MKU_J57_A_501 93 94> <ChemCompId> 95J57 96 97> <PdbId> 985MKU 99 100> <ChainId> 101A 102 103> <ResidueNumber> 104501 105 106> <InsertionCode> 107 108 109> <Model> 1101 111 112> <AltIds> 113 114 115> <MissingHeavyAtoms> 1160 117 118> <ObservedFormula> 119C18 O3 120 121> <Name> 122(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid 123 124> <SystematicName> 125(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid 126 127> <Synonyms> 128 129 130> <Type> 131NON-POLYMER 132 133> <Formula> 134C18 H18 O3 135 136> <MolecularWeight> 137282.334 138 139> <ModifiedDate> 1402017-11-03 141 142> <Parent> 143 144 145> <OneLetterCode> 146 147 148> <SubcomponentList> 149 150 151> <AmbiguousFlag> 152N 153 154> <InChI> 155InChI=1S/C18H18O3/c1-12(2)14-4-3-5-15(11-14)16-10-13(6-8-17(16)19)7-9-18(20)21/h3-12,19H,1-2H3,(H,20,21)/b9-7+ 156 157> <InChIKey> 158CIHKFLQGYXDCJN-VQHVLOKHSA-N 159 160> <SMILES> 161CC(C)c1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O 162 163$$$$ 164