14GUB_0Y4_A_401 2 RCSB PDB12061712463D 3Coordinates from PDB:4GUB:A:401 Model:1 without hydrogens 4 30 33 0 0 0 0 999 V2000 5 26.8840 57.2430 8.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 6 26.4320 57.3380 7.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 7 25.5540 58.3450 7.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 8 26.8670 56.4840 6.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 9 29.0630 55.3060 6.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 10 29.5690 56.2950 5.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 11 25.5660 57.2910 2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 12 24.8090 57.7150 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 13 25.2210 57.2390 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 14 26.5890 56.4830 2.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 15 27.9650 55.1590 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 27.8560 55.0730 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 17 28.9260 54.5300 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 18 29.7200 54.0190 2.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 19 23.8840 59.4680 -2.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 20 20.6560 60.2560 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 21 25.1210 58.5040 5.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 22 25.5450 57.6470 4.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 23 26.4030 56.6280 5.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 24 27.7610 55.4340 6.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 25 29.7920 54.3980 6.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 26 25.0550 57.8320 3.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 27 26.2930 56.3900 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 28 26.9630 56.0190 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 29 26.8430 55.8230 -1.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 30 24.6430 57.5120 -1.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 31 23.7060 58.4710 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 32 22.4910 58.5830 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 33 21.9390 59.6970 -1.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 34 22.7950 60.2000 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 35 15 30 2 0 0 0 0 36 15 27 1 0 0 0 0 37 30 29 1 0 0 0 0 38 27 26 1 0 0 0 0 39 27 28 2 0 0 0 0 40 29 16 1 0 0 0 0 41 29 28 1 0 0 0 0 42 26 9 1 0 0 0 0 43 25 12 2 0 0 0 0 44 25 23 1 0 0 0 0 45 12 11 1 0 0 0 0 46 23 9 1 0 0 0 0 47 23 24 1 0 0 0 0 48 9 8 2 0 0 0 0 49 11 24 2 0 0 0 0 50 11 13 1 0 0 0 0 51 24 10 1 0 0 0 0 52 8 7 1 0 0 0 0 53 13 14 3 0 0 0 0 54 10 7 2 0 0 0 0 55 7 22 1 0 0 0 0 56 22 18 1 0 0 0 0 57 18 19 2 0 0 0 0 58 18 17 1 0 0 0 0 59 19 4 1 0 0 0 0 60 6 5 1 0 0 0 0 61 17 3 2 0 0 0 0 62 5 21 2 0 0 0 0 63 5 20 1 0 0 0 0 64 4 20 1 0 0 0 0 65 4 2 2 0 0 0 0 66 3 2 1 0 0 0 0 67 2 1 1 0 0 0 0 68A 1 69C1 70A 2 71C2 72A 3 73C3 74A 4 75C7 76A 5 77C9 78A 6 79C11 80A 7 81C13 82A 8 83C14 84A 9 85C15 86A 10 87N18 88A 11 89C19 90A 12 91C20 92A 13 93C22 94A 14 95N23 96A 15 97N29 98A 16 99C30 100A 17 101C4 102A 18 103C5 104A 19 105C6 106A 20 107N8 108A 21 109O10 110A 22 111N12 112A 23 113N16 114A 24 115C17 116A 25 117N21 118A 26 119N24 120A 27 121C25 122A 28 123C26 124A 29 125N27 126A 30 127C28 128M END 129> <InstanceId> 1304GUB_0Y4_A_401 131 132> <ChemCompId> 1330Y4 134 135> <PdbId> 1364GUB 137 138> <ChainId> 139A 140 141> <ResidueNumber> 142401 143 144> <InsertionCode> 145 146 147> <Model> 1481 149 150> <AltIds> 151 152 153> <MissingHeavyAtoms> 1540 155 156> <ObservedFormula> 157C20 N9 O 158 159> <Name> 160N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide 161 162> <SystematicName> 163N-[5-[[3-cyano-7-[(1-methylimidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide 164 165> <Synonyms> 166 167 168> <Type> 169NON-POLYMER 170 171> <Formula> 172C20 H19 N9 O 173 174> <MolecularWeight> 175401.425 176 177> <ModifiedDate> 1782013-09-20 179 180> <Parent> 181 182 183> <OneLetterCode> 184 185 186> <SubcomponentList> 187 188 189> <AmbiguousFlag> 190N 191 192> <InChI> 193InChI=1S/C20H19N9O/c1-12-4-5-15(6-16(12)24-13(2)30)25-17-7-19(26-18-10-28(3)11-22-18)29-20(27-17)14(8-21)9-23-29/h4-7,9-11,26H,1-3H3,(H,24,30)(H,25,27) 194 195> <InChIKey> 196BVIIISKMMOOOPF-UHFFFAOYSA-N 197 198> <SMILES> 199Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)Nc4cn(cn4)C 200 201$$$$ 202