15JUN_6NU_A_4000 2 RCSB PDB12061718303D 3Coordinates from PDB:5JUN:A:4000 Model:1 without hydrogens 4 28 31 0 0 0 0 999 V2000 5 -52.8980 -4.4830 5.2380 F 0 0 0 0 0 0 0 0 0 0 0 0 6 -52.0940 -4.3160 4.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -52.5060 -3.5720 3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -51.7060 -3.3770 2.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 9 -50.5270 -3.9040 2.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -50.0270 -4.6490 3.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 11 -50.7990 -4.8830 4.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -50.3360 -5.6490 5.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 13 -49.0080 -6.2580 5.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -49.2450 -7.7850 5.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -49.8860 -8.1600 3.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -51.1730 -8.3210 3.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 17 -49.2570 -8.2900 2.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 18 -48.0370 -5.8150 6.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -46.5830 -6.3180 6.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 20 -46.2070 -4.9640 5.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -47.4910 -4.3780 5.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 22 -48.6280 -6.0830 7.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 23 -49.6650 -3.6480 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -48.2740 -4.0530 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 25 -47.3580 -4.7530 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 26 -46.1000 -4.9290 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 27 -45.1940 -5.6020 1.7530 F 0 0 0 0 0 0 0 0 0 0 0 0 28 -45.7620 -4.4140 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 29 -46.6530 -3.7500 -1.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 30 -47.8790 -3.5820 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 31 -48.9260 -2.9150 -1.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 32 -49.9810 -2.9530 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 33 27 26 1 0 0 0 0 34 27 28 1 0 0 0 0 35 25 26 2 0 0 0 0 36 25 24 1 0 0 0 0 37 26 20 1 0 0 0 0 38 24 22 2 0 0 0 0 39 28 19 2 0 0 0 0 40 20 19 1 0 0 0 0 41 20 21 2 0 0 0 0 42 19 5 1 0 0 0 0 43 22 21 1 0 0 0 0 44 22 23 1 0 0 0 0 45 4 5 2 0 0 0 0 46 4 3 1 0 0 0 0 47 5 6 1 0 0 0 0 48 13 11 2 0 0 0 0 49 6 7 2 0 0 0 0 50 3 2 2 0 0 0 0 51 11 12 1 0 0 0 0 52 11 10 1 0 0 0 0 53 7 2 1 0 0 0 0 54 7 8 1 0 0 0 0 55 2 1 1 0 0 0 0 56 9 10 1 0 0 0 0 57 9 8 1 0 0 0 0 58 9 14 1 0 0 0 0 59 16 17 1 0 0 0 0 60 16 15 1 0 0 0 0 61 17 14 1 0 0 0 0 62 15 14 1 0 0 0 0 63 14 18 1 0 0 0 0 64A 1 65F2 66A 2 67C10 68A 3 69C11 70A 4 71N2 72A 5 73C12 74A 6 75N3 76A 7 77C9 78A 8 79N1 80A 9 81C6 82A 10 83C7 84A 11 85C8 86A 12 87O2 88A 13 89O1 90A 14 91C2 92A 15 93C5 94A 16 95C4 96A 17 97C3 98A 18 99C1 100A 19 101C13 102A 20 103C16 104A 21 105C17 106A 22 107C18 108A 23 109F1 110A 24 111C19 112A 25 113N5 114A 26 115C15 116A 27 117N4 118A 28 119C14 120M END 121> <InstanceId> 1225JUN_6NU_A_4000 123 124> <ChemCompId> 1256NU 126 127> <PdbId> 1285JUN 129 130> <ChainId> 131A 132 133> <ResidueNumber> 1344000 135 136> <InsertionCode> 137 138 139> <Model> 1401 141 142> <AltIds> 143 144 145> <MissingHeavyAtoms> 1460 147 148> <ObservedFormula> 149C19 N5 O2 F2 150 151> <Name> 152(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid 153 154> <SystematicName> 155(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid 156 157> <Synonyms> 158 159 160> <Type> 161NON-POLYMER 162 163> <Formula> 164C19 H19 F2 N5 O2 165 166> <MolecularWeight> 167387.383 168 169> <ModifiedDate> 1702017-05-12 171 172> <Parent> 173 174 175> <OneLetterCode> 176 177 178> <SubcomponentList> 179 180 181> <AmbiguousFlag> 182N 183 184> <InChI> 185InChI=1S/C19H19F2N5O2/c1-19(3-2-4-19)14(6-15(27)28)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)5-10(20)7-22-16/h5,7-9,14H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1 186 187> <InChIKey> 188BEVIQKVDXVXDJA-CQSZACIVSA-N 189 190> <SMILES> 191CC1(CCC1)[C@@H](CC(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(cn4)F)F 192 193$$$$ 194