13FC6_LX2_B_1 2 RCSB PDB12061708343D 3Coordinates from PDB:3FC6:B:1 Model:1 without hydrogens 4 44 48 0 0 0 0 999 V2000 5 64.2520 44.1260 19.0610 F 0 0 0 0 0 0 0 0 0 0 0 0 6 63.2580 44.9890 19.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 7 62.6680 45.0760 17.9800 F 0 0 0 0 0 0 0 0 0 0 0 0 8 63.7520 46.1630 19.5050 F 0 0 0 0 0 0 0 0 0 0 0 0 9 62.3110 44.4990 20.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 10 61.4710 43.3110 19.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 11 61.6120 42.5450 18.3860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12 62.2160 45.1060 21.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 13 61.3360 44.5900 22.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 14 60.5380 43.4710 22.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 15 60.6030 42.8240 20.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 16 59.7330 41.6110 20.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 17 59.6930 40.6760 21.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 18 60.9330 39.9390 22.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 19 61.0430 39.5220 23.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 20 61.2740 40.6950 24.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 21 60.4570 40.9010 25.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 22 60.6760 42.0030 26.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 23 61.7090 42.8930 26.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 24 62.5310 42.6760 24.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 25 62.3190 41.5750 24.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 26 62.1680 38.5510 23.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 27 63.2570 38.6090 22.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 28 64.3050 37.7000 22.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 29 64.2740 36.7030 23.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 30 63.1820 36.6380 24.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 31 62.1310 37.5540 24.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 32 58.4780 39.8780 21.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 33 57.2830 40.8130 22.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 34 56.7230 40.6380 23.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 35 55.6090 41.4790 23.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 36 55.0550 41.3680 25.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 37 53.6880 41.2110 25.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 38 53.0750 41.0880 26.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 39 53.9210 41.1280 27.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 40 55.3030 41.2860 27.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 41 55.8680 41.4050 26.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 42 52.7740 41.1690 24.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 43 51.5650 41.0000 24.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 44 51.7600 40.9690 26.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 45 50.7120 40.8020 27.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 46 50.5110 39.3170 27.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 47 49.6010 38.9350 28.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 48 51.2680 38.5320 26.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 49 1 2 1 0 0 0 0 50 3 2 1 0 0 0 0 51 2 4 1 0 0 0 0 52 2 5 1 0 0 0 0 53 6 5 2 0 0 0 0 54 5 8 1 0 0 0 0 55 7 6 1 0 0 0 0 56 6 11 1 0 0 0 0 57 8 9 2 0 0 0 0 58 10 9 1 0 0 0 0 59 11 10 2 0 0 0 0 60 12 11 1 0 0 0 0 61 12 13 1 0 0 0 0 62 13 28 1 0 0 0 0 63 13 14 1 0 0 0 0 64 14 15 1 0 0 0 0 65 15 22 1 0 0 0 0 66 15 16 1 0 0 0 0 67 21 16 2 0 0 0 0 68 16 17 1 0 0 0 0 69 17 18 2 0 0 0 0 70 19 18 1 0 0 0 0 71 20 19 2 0 0 0 0 72 21 20 1 0 0 0 0 73 23 22 2 0 0 0 0 74 22 27 1 0 0 0 0 75 23 24 1 0 0 0 0 76 24 25 2 0 0 0 0 77 25 26 1 0 0 0 0 78 27 26 2 0 0 0 0 79 28 29 1 0 0 0 0 80 29 30 1 0 0 0 0 81 30 31 1 0 0 0 0 82 31 32 1 0 0 0 0 83 32 33 2 0 0 0 0 84 32 37 1 0 0 0 0 85 38 33 1 0 0 0 0 86 33 34 1 0 0 0 0 87 40 34 1 0 0 0 0 88 34 35 2 0 0 0 0 89 36 35 1 0 0 0 0 90 37 36 2 0 0 0 0 91 38 39 2 0 0 0 0 92 39 40 1 0 0 0 0 93 40 41 1 0 0 0 0 94 41 42 1 0 0 0 0 95 44 42 2 0 0 0 0 96 42 43 1 0 0 0 0 97A 1 98F40 99A 2 100C37 101A 3 102F38 103A 4 104F39 105A 5 106C34 107A 6 108C35 109A 7 110CL36 111A 8 112C33 113A 9 114C32 115A 10 116C31 117A 11 118C30 119A 12 120C29 121A 13 122N14 123A 14 124C15 125A 15 126C16 127A 16 128C23 129A 17 130C24 131A 18 132C25 133A 19 134C26 135A 20 136C27 137A 21 138C28 139A 22 140C17 141A 23 142C18 143A 24 144C19 145A 25 146C20 147A 26 148C21 149A 27 150C22 151A 28 152C13 153A 29 154C12 155A 30 156C11 157A 31 158O10 159A 32 160C9 161A 33 162C8 163A 34 164C44 165A 35 166C43 167A 36 168C42 169A 37 170C41 171A 38 172C7 173A 39 174C6 175A 40 176N5 177A 41 178C4 179A 42 180C2 181A 43 182O1 183A 44 184O3 185M END 186> <InstanceId> 1873FC6_LX2_B_1 188 189> <ChemCompId> 190LX2 191 192> <PdbId> 1933FC6 194 195> <ChainId> 196B 197 198> <ResidueNumber> 1991 200 201> <InsertionCode> 202 203 204> <Model> 2051 206 207> <AltIds> 208 209 210> <MissingHeavyAtoms> 2110 212 213> <ObservedFormula> 214C35 N2 O3 F3 Cl 215 216> <Name> 217[4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1H-indol-1-yl]acetic acid 218 219> <SystematicName> 2202-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]ethanoic acid 221 222> <Synonyms> 223 224 225> <Type> 226NON-POLYMER 227 228> <Formula> 229C35 H32 Cl F3 N2 O3 230 231> <MolecularWeight> 232621.088 233 234> <ModifiedDate> 2352011-06-04 236 237> <Parent> 238 239 240> <OneLetterCode> 241 242 243> <SubcomponentList> 244 245 246> <AmbiguousFlag> 247N 248 249> <InChI> 250InChI=1S/C35H32ClF3N2O3/c36-34-27(14-7-15-30(34)35(37,38)39)22-40(23-29(25-10-3-1-4-11-25)26-12-5-2-6-13-26)19-9-21-44-32-17-8-16-31-28(32)18-20-41(31)24-33(42)43/h1-8,10-18,20,29H,9,19,21-24H2,(H,42,43) 251 252> <InChIKey> 253RHWNXOWPCIQOAH-UHFFFAOYSA-N 254 255> <SMILES> 256c1ccc(cc1)C(C[N@](CCCOc2cccc3c2ccn3CC(=O)O)Cc4cccc(c4Cl)C(F)(F)F)c5ccccc5 257 258$$$$ 259