13ET7_349_A_999 2 RCSB PDB12061708303D 3Coordinates from PDB:3ET7:A:999 Model:1 without hydrogens 4 37 41 0 0 0 0 999 V2000 5 21.5830 66.1030 21.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 6 21.3840 65.2620 20.7320 S 0 0 0 0 0 0 0 0 0 0 0 0 7 20.8370 65.5760 19.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 8 20.5480 63.8960 21.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 9 20.5270 63.3990 22.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 10 19.2590 62.4560 22.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 11 19.0590 61.9040 21.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 12 19.5810 63.0670 20.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 13 23.0160 64.6640 20.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 14 23.2960 63.2900 20.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 15 24.5630 62.8190 20.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 16 25.4990 63.7790 20.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 17 25.2630 65.1280 19.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 18 23.9640 65.6060 19.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 19 23.5770 67.0580 19.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 20 24.8870 67.7350 19.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 21 25.3060 68.1770 18.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 22 24.6050 67.8560 17.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 23 25.0440 68.3070 15.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 24 26.0750 69.1450 15.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 25 26.8320 69.4800 16.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 26 26.4300 68.9500 18.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 27 27.2140 69.2640 19.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 28 26.3410 69.8890 20.1270 F 0 0 0 0 0 0 0 0 0 0 0 0 29 27.6710 68.1240 19.9250 F 0 0 0 0 0 0 0 0 0 0 0 0 30 28.3560 69.8960 18.7630 F 0 0 0 0 0 0 0 0 0 0 0 0 31 24.2300 67.9690 14.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 32 23.1360 67.0770 15.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 33 23.0750 66.3970 16.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 34 22.0130 65.5240 16.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 35 20.9940 65.2960 15.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 36 19.8580 64.4620 15.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 37 21.0750 65.9850 14.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 38 22.1170 66.8650 14.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 39 19.8840 65.5810 13.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 40 19.1630 64.5920 14.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 41 18.1410 64.0210 14.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 42 1 2 2 0 0 0 0 43 2 3 2 0 0 0 0 44 2 4 1 0 0 0 0 45 2 9 1 0 0 0 0 46 4 5 1 0 0 0 0 47 4 8 1 0 0 0 0 48 5 6 1 0 0 0 0 49 6 7 1 0 0 0 0 50 7 8 1 0 0 0 0 51 9 10 2 0 0 0 0 52 9 14 1 0 0 0 0 53 10 11 1 0 0 0 0 54 11 12 2 0 0 0 0 55 12 13 1 0 0 0 0 56 13 14 2 0 0 0 0 57 14 15 1 0 0 0 0 58 15 16 1 0 0 0 0 59 16 17 1 0 0 0 0 60 17 18 2 0 0 0 0 61 17 22 1 0 0 0 0 62 18 19 1 0 0 0 0 63 19 20 2 0 0 0 0 64 19 27 1 0 0 0 0 65 20 21 1 0 0 0 0 66 21 22 2 0 0 0 0 67 22 23 1 0 0 0 0 68 23 24 1 0 0 0 0 69 23 25 1 0 0 0 0 70 23 26 1 0 0 0 0 71 27 28 1 0 0 0 0 72 28 29 1 0 0 0 0 73 28 34 2 0 0 0 0 74 29 30 2 0 0 0 0 75 30 31 1 0 0 0 0 76 31 32 2 0 0 0 0 77 31 33 1 0 0 0 0 78 32 36 1 0 0 0 0 79 33 34 1 0 0 0 0 80 33 35 2 0 0 0 0 81 35 36 1 0 0 0 0 82 36 37 2 0 0 0 0 83A 1 84O32 85A 2 86S30 87A 3 88O31 89A 4 90N33 91A 5 92C34 93A 6 94C35 95A 7 96C36 97A 8 98C37 99A 9 100C29 101A 10 102C28 103A 11 104C27 105A 12 106C26 107A 13 108C25 109A 14 110C24 111A 15 112C23 113A 16 114N22 115A 17 116C21 117A 18 118N20 119A 19 120C8 121A 20 122N7 123A 21 124C6 125A 22 126C5 127A 23 128C2 129A 24 130F4 131A 25 132F3 133A 26 134F1 135A 27 136N9 137A 28 138C10 139A 29 140C11 141A 30 142C12 143A 31 144C13 145A 32 146N14 147A 33 148C18 149A 34 150C19 151A 35 152C17 153A 36 154C15 155A 37 156O16 157M END 158> <InstanceId> 1593ET7_349_A_999 160 161> <ChemCompId> 162349 163 164> <PdbId> 1653ET7 166 167> <ChainId> 168A 169 170> <ResidueNumber> 171999 172 173> <InsertionCode> 174 175 176> <Model> 1771 178 179> <AltIds> 180 181 182> <MissingHeavyAtoms> 1830 184 185> <ObservedFormula> 186C24 N6 O3 S F3 187 188> <Name> 1895-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol-2-one 190 191> <SystematicName> 1925-[[4-[(2-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-one 193 194> <Synonyms> 195 196 197> <Type> 198NON-POLYMER 199 200> <Formula> 201C24 H21 F3 N6 O3 S 202 203> <MolecularWeight> 204530.522 205 206> <ModifiedDate> 2072011-06-04 208 209> <Parent> 210 211 212> <OneLetterCode> 213 214 215> <SubcomponentList> 216 217 218> <AmbiguousFlag> 219N 220 221> <InChI> 222InChI=1S/C24H21F3N6O3S/c25-24(26,27)18-14-29-23(30-17-7-8-19-16(11-17)12-21(34)31-19)32-22(18)28-13-15-5-1-2-6-20(15)37(35,36)33-9-3-4-10-33/h1-2,5-8,11-12,14H,3-4,9-10,13H2,(H2,28,29,30,32) 223 224> <InChIKey> 225TWFBJYGVNVQOCW-UHFFFAOYSA-N 226 227> <SMILES> 228c1ccc(c(c1)CNc2c(cnc(n2)NC3=CC4=CC(=O)N=C4C=C3)C(F)(F)F)S(=O)(=O)N5CCCC5 229 230$$$$ 231