14LAU_W8X_A_402 2 RCSB PDB12061713313D 3Coordinates from PDB:4LAU:A:402 Model:1 without hydrogens 4 23 24 0 0 0 0 999 V2000 5 8.2370 -5.7270 6.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 6 8.0100 -5.8900 5.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8.7140 -5.4600 4.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 8 6.7590 -6.6470 5.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 9 6.2290 -7.3680 6.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 10 6.8410 -8.5060 6.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 11 7.7050 -9.2200 5.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 12 8.2560 -10.3960 6.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 13 9.3510 -11.2900 5.2320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14 7.9980 -10.8820 7.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 15 7.1440 -10.1560 8.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 16 6.5520 -8.9810 7.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 17 5.6950 -8.2420 8.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 18 5.1420 -8.8280 9.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 19 5.6670 -6.9190 8.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 20 4.9460 -6.1120 9.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 21 5.9080 -5.5420 10.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 22 7.1990 -6.0420 10.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 23 8.0500 -5.4810 11.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 24 7.6110 -4.4160 12.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 25 8.7950 -3.6370 13.9540 Br 0 0 0 0 0 0 0 0 0 0 0 0 26 6.3330 -3.9040 12.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 27 5.4900 -4.4670 11.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 28 3 2 2 0 0 0 0 29 4 2 1 0 0 0 0 30 4 5 1 0 0 0 0 31 9 8 1 0 0 0 0 32 2 1 1 0 0 0 0 33 7 8 2 0 0 0 0 34 7 6 1 0 0 0 0 35 5 6 1 0 0 0 0 36 8 10 1 0 0 0 0 37 6 12 2 0 0 0 0 38 10 11 2 0 0 0 0 39 12 11 1 0 0 0 0 40 12 13 1 0 0 0 0 41 15 13 1 0 0 0 0 42 15 16 1 0 0 0 0 43 13 14 2 0 0 0 0 44 16 17 1 0 0 0 0 45 17 18 2 0 0 0 0 46 17 23 1 0 0 0 0 47 18 19 1 0 0 0 0 48 23 22 2 0 0 0 0 49 19 20 2 0 0 0 0 50 22 20 1 0 0 0 0 51 20 21 1 0 0 0 0 52A 1 53O23 54A 2 55C21 56A 3 57O22 58A 4 59C20 60A 5 61O19 62A 6 63C12 64A 7 65C15 66A 8 67C17 68A 9 69CL1 70A 10 71C16 72A 11 73C14 74A 12 75C13 76A 13 77C10 78A 14 79O11 80A 15 81N9 82A 16 83C8 84A 17 85C2 86A 18 87C3 88A 19 89C5 90A 20 91C6 92A 21 93BR7 94A 22 95C4 96A 23 97C1 98M END 99> <InstanceId> 1004LAU_W8X_A_402 101 102> <ChemCompId> 103W8X 104 105> <PdbId> 1064LAU 107 108> <ChainId> 109A 110 111> <ResidueNumber> 112402 113 114> <InsertionCode> 115 116 117> <Model> 1181 119 120> <AltIds> 121 122 123> <MissingHeavyAtoms> 1240 125 126> <ObservedFormula> 127C16 N O4 Br Cl 128 129> <Name> 130{2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid 131 132> <SystematicName> 1332-[2-[(4-bromophenyl)methylcarbamoyl]-5-chloranyl-phenoxy]ethanoic acid 134 135> <Synonyms> 136 137 138> <Type> 139NON-POLYMER 140 141> <Formula> 142C16 H13 Br Cl N O4 143 144> <MolecularWeight> 145398.636 146 147> <ModifiedDate> 1482014-04-25 149 150> <Parent> 151 152 153> <OneLetterCode> 154 155 156> <SubcomponentList> 157 158 159> <AmbiguousFlag> 160N 161 162> <InChI> 163InChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21) 164 165> <InChIKey> 166PAOIFRPAIJVWIK-UHFFFAOYSA-N 167 168> <SMILES> 169c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)Br 170 171$$$$ 172