14CCU_AWF_A_1500 2 RCSB PDB12061712013D 3Coordinates from PDB:4CCU:A:1500 Model:1 without hydrogens 4 32 35 0 0 0 0 999 V2000 5 34.6610 46.9170 8.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 6 34.9340 46.7420 10.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 29.8850 45.9040 8.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 8 33.4390 44.7990 10.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 9 33.1040 47.4080 5.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 10 33.4890 46.1150 4.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 11 27.7900 46.4170 9.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 12 28.8210 46.8210 8.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 13 33.1320 44.9420 8.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 14 33.7680 46.0350 8.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 15 29.9410 44.6560 9.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 16 34.3240 45.6870 10.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 17 28.8460 48.1030 7.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 18 27.8490 48.9200 7.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 19 28.8550 44.3450 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 20 29.6350 50.1390 6.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 21 26.3670 48.7270 7.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 22 32.7850 42.5370 8.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 23 30.0460 52.6170 6.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 24 30.2210 51.2610 4.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 25 32.1420 43.9230 8.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 26 30.4360 51.2650 6.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 27 27.7900 45.2170 10.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 28 33.1540 47.5550 6.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 29 33.7890 45.4190 5.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 30 28.3190 50.0640 6.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 31 33.5740 46.3220 6.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 32 28.8470 43.1210 10.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 33 31.8360 51.0580 6.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 34 30.9610 43.7170 9.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 35 34.5820 45.5240 12.3040 F 0 0 0 0 0 0 0 0 0 0 0 0 36 30.3840 48.8420 7.6740 S 0 0 0 0 0 0 0 0 0 0 0 0 37 1 2 1 0 0 0 0 38 1 10 2 0 0 0 0 39 2 12 2 0 0 0 0 40 3 8 1 0 0 0 0 41 3 11 2 0 0 0 0 42 4 9 2 0 0 0 0 43 4 12 1 0 0 0 0 44 5 6 1 0 0 0 0 45 5 24 2 0 0 0 0 46 6 25 2 0 0 0 0 47 7 8 2 0 0 0 0 48 7 23 1 0 0 0 0 49 8 13 1 0 0 0 0 50 9 10 1 0 0 0 0 51 9 21 1 0 0 0 0 52 10 27 1 0 0 0 0 53 11 15 1 0 0 0 0 54 11 30 1 0 0 0 0 55 12 31 1 0 0 0 0 56 13 14 2 0 0 0 0 57 13 32 1 0 0 0 0 58 14 17 1 0 0 0 0 59 14 26 1 0 0 0 0 60 15 23 2 0 0 0 0 61 15 28 1 0 0 0 0 62 16 22 1 0 0 0 0 63 16 26 2 0 0 0 0 64 16 32 1 0 0 0 0 65 18 21 1 0 0 0 0 66 19 22 1 0 0 0 0 67 20 22 1 0 0 0 0 68 21 30 1 0 0 0 0 69 22 29 1 0 0 0 0 70 24 27 1 0 0 0 0 71 25 27 1 0 0 0 0 72A 1 73C13 74A 2 75C14 76A 3 77C6 78A 4 79C16 80A 5 81C20 82A 6 83C21 84A 7 85C4 86A 8 87C5 88A 9 89C10 90A 10 91C12 92A 11 93C1 94A 12 95C15 96A 13 97C23 98A 14 99C24 100A 15 101C2 102A 16 103C26 104A 17 105C30 106A 18 107C11 108A 19 109C31 110A 20 111C32 112A 21 113C9 114A 22 115C28 116A 23 117N3 118A 24 119N19 120A 25 121N22 122A 26 123N25 124A 27 125N18 126A 28 127N8 128A 29 129O29 130A 30 131O7 132A 31 133F17 134A 32 135S27 136M END 137> <InstanceId> 1384CCU_AWF_A_1500 139 140> <ChemCompId> 141AWF 142 143> <PdbId> 1444CCU 145 146> <ChainId> 147A 148 149> <ResidueNumber> 1501500 151 152> <InsertionCode> 153 154 155> <Model> 1561 157 158> <AltIds> 159 160 161> <MissingHeavyAtoms> 1620 163 164> <ObservedFormula> 165C22 N6 O2 S F 166 167> <Name> 1682-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol 169 170> <SystematicName> 1712-[5-[6-azanyl-5-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]pyridin-3-yl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol 172 173> <Synonyms> 174 175 176> <Type> 177non-polymer 178 179> <Formula> 180C22 H23 F N6 O2 S 181 182> <MolecularWeight> 183454.52 184 185> <ModifiedDate> 1862014-09-05 187 188> <Parent> 189 190 191> <OneLetterCode> 192 193 194> <SubcomponentList> 195 196 197> <AmbiguousFlag> 198N 199 200> <InChI> 201InChI=1S/C22H23FN6O2S/c1-12-19(32-21(28-12)22(3,4)30)14-9-18(20(24)25-11-14)31-13(2)16-10-15(23)5-6-17(16)29-26-7-8-27-29/h5-11,13,30H,1-4H3,(H2,24,25)/t13-/m1/s1 202 203> <InChIKey> 204ZRJMPUZTCOUGJH-CYBMUJFWSA-N 205 206> <SMILES> 207Cc1c(sc(n1)C(C)(C)O)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3n4nccn4)F 208 209$$$$ 210