15LIY_DQP_X_402 2 RCSB PDB12061718493D 3Coordinates from PDB:5LIY:X:402 Model:1 without hydrogens 4 27 28 0 0 0 0 999 V2000 5 -4.2760 23.3500 -6.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 6 -3.4400 22.6270 -5.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -4.1360 23.1820 -7.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -2.5230 21.7350 -6.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -3.2080 22.2930 -8.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -2.4060 21.5620 -7.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -5.2330 24.3550 -5.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -4.2070 25.2950 -5.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 13 -3.5030 26.1100 -6.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -2.3960 26.9920 -5.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -2.4370 27.7150 -4.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -1.2550 27.0360 -6.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -1.3330 28.4940 -4.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 18 -0.1600 27.8120 -6.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -0.1930 28.5450 -4.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 20 -3.7170 26.1540 -7.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 21 -3.5570 27.6620 -3.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 22 -3.6230 28.3830 -2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 23 -4.5740 27.7090 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -4.7250 26.4700 -1.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 25 -5.2070 28.4320 -0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 26 1.2440 29.5390 -4.4500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27 -1.1100 20.3600 -8.1240 Br 0 0 0 0 0 0 0 0 0 0 0 0 28 -5.2240 24.0980 -8.9820 Br 0 0 0 0 0 0 0 0 0 0 0 0 29 -3.5820 22.8120 -3.6580 Br 0 0 0 0 0 0 0 0 0 0 0 0 30 -3.0600 22.0590 -10.1510 Br 0 0 0 0 0 0 0 0 0 0 0 0 31 -1.3690 20.7240 -4.9860 Br 0 0 0 0 0 0 0 0 0 0 0 0 32 26 5 1 0 0 0 0 33 24 3 1 0 0 0 0 34 5 3 2 0 0 0 0 35 5 6 1 0 0 0 0 36 23 6 1 0 0 0 0 37 3 1 1 0 0 0 0 38 6 4 2 0 0 0 0 39 16 9 2 0 0 0 0 40 12 14 2 0 0 0 0 41 12 10 1 0 0 0 0 42 1 7 1 0 0 0 0 43 1 2 2 0 0 0 0 44 9 10 1 0 0 0 0 45 9 8 1 0 0 0 0 46 14 15 1 0 0 0 0 47 4 2 1 0 0 0 0 48 4 27 1 0 0 0 0 49 7 8 1 0 0 0 0 50 10 11 2 0 0 0 0 51 2 25 1 0 0 0 0 52 15 22 1 0 0 0 0 53 15 13 2 0 0 0 0 54 11 13 1 0 0 0 0 55 11 17 1 0 0 0 0 56 17 18 1 0 0 0 0 57 18 19 1 0 0 0 0 58 20 19 2 0 0 0 0 59 19 21 1 0 0 0 0 60A 1 61C1 62A 2 63C2 64A 3 65C3 66A 4 67C4 68A 5 69C5 70A 6 71C6 72A 7 73C7 74A 8 75N8 76A 9 77C9 78A 10 79C10 80A 11 81C11 82A 12 83C12 84A 13 85C13 86A 14 87C14 88A 15 89C15 90A 16 91O16 92A 17 93O17 94A 18 95C18 96A 19 97C19 98A 20 99O20 100A 21 101O21 102A 22 103CL2 104A 23 105BR3 106A 24 107BR4 108A 25 109BR5 110A 26 111BR6 112A 27 113BR7 114M END 115> <InstanceId> 1165LIY_DQP_X_402 117 118> <ChemCompId> 119DQP 120 121> <PdbId> 1225LIY 123 124> <ChainId> 125X 126 127> <ResidueNumber> 128402 129 130> <InsertionCode> 131 132 133> <Model> 1341 135 136> <AltIds> 137 138 139> <MissingHeavyAtoms> 1400 141 142> <ObservedFormula> 143C16 N O4 Br5 Cl 144 145> <Name> 146{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid 147 148> <SystematicName> 1492-[5-chloranyl-2-[[2,3,4,5,6-pentakis(bromanyl)phenyl]methylcarbamoyl]phenoxy]ethanoic acid 150 151> <Synonyms> 152 153 154> <Type> 155NON-POLYMER 156 157> <Formula> 158C16 H9 Br5 Cl N O4 159 160> <MolecularWeight> 161714.22 162 163> <ModifiedDate> 1642016-10-07 165 166> <Parent> 167 168 169> <OneLetterCode> 170 171 172> <SubcomponentList> 173 174 175> <AmbiguousFlag> 176N 177 178> <InChI> 179InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25) 180 181> <InChIKey> 182QYSFXUVFRUYJCZ-UHFFFAOYSA-N 183 184> <SMILES> 185c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2Br)Br)Br)Br)Br 186 187$$$$ 188