14CMT_GWH_A_2401 2 RCSB PDB12061712043D 3Coordinates from PDB:4CMT:A:2401 Model:1 without hydrogens 4 32 35 0 0 0 0 999 V2000 5 30.0790 44.7040 9.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 6 28.9810 44.3830 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 7 27.8970 45.2190 10.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 8 27.8780 46.3940 9.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 9 28.9050 46.8280 8.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 10 30.0040 45.9390 8.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 11 31.1140 43.7830 9.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 12 28.9800 43.1830 10.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 13 32.3050 43.9770 8.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 33.2620 45.0350 8.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 15 32.9800 42.6020 8.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 16 33.7880 46.1530 8.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 17 34.6690 47.1000 8.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 18 35.0370 46.9500 10.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 19 34.5280 45.8600 10.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 20 33.6590 44.9160 10.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 21 34.8730 45.7160 12.2330 F 0 0 0 0 0 0 0 0 0 0 0 0 22 33.4740 46.3850 6.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 23 32.7880 47.4920 6.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 24 32.7150 47.3170 5.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 25 33.3500 46.1310 4.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 26 33.8380 45.5290 5.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 27 28.8470 48.1140 7.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 28 27.5980 48.6860 7.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 29 27.5410 49.9120 6.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 30 28.7260 50.6180 6.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 31 29.9840 50.0740 6.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 32 30.0420 48.8380 7.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 33 25.9600 50.5610 6.4550 S 0 0 0 0 0 0 0 0 0 0 0 0 34 26.0710 51.1330 4.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 35 25.0060 49.4670 6.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 36 25.7680 51.7080 7.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 37 1 2 2 0 0 0 0 38 1 6 1 0 0 0 0 39 1 7 1 0 0 0 0 40 2 3 1 0 0 0 0 41 2 8 1 0 0 0 0 42 3 4 2 0 0 0 0 43 4 5 1 0 0 0 0 44 5 6 2 0 0 0 0 45 5 23 1 0 0 0 0 46 7 9 1 0 0 0 0 47 9 10 1 0 0 0 0 48 9 11 1 0 0 0 0 49 10 12 2 0 0 0 0 50 10 16 1 0 0 0 0 51 12 13 1 0 0 0 0 52 12 18 1 0 0 0 0 53 13 14 2 0 0 0 0 54 14 15 1 0 0 0 0 55 15 16 2 0 0 0 0 56 15 17 1 0 0 0 0 57 18 19 1 0 0 0 0 58 18 22 1 0 0 0 0 59 19 20 1 0 0 0 0 60 20 21 2 0 0 0 0 61 21 22 1 0 0 0 0 62 23 24 2 0 0 0 0 63 23 28 1 0 0 0 0 64 24 25 1 0 0 0 0 65 25 26 2 0 0 0 0 66 25 29 1 0 0 0 0 67 26 27 1 0 0 0 0 68 27 28 2 0 0 0 0 69 29 30 1 0 0 0 0 70 29 31 2 0 0 0 0 71 29 32 2 0 0 0 0 72A 1 73C1 74A 2 75C2 76A 3 77N3 78A 4 79C4 80A 5 81C5 82A 6 83C6 84A 7 85O7 86A 8 87N8 88A 9 89C9 90A 10 91C10 92A 11 93C11 94A 12 95C12 96A 13 97C13 98A 14 99C14 100A 15 101C15 102A 16 103C16 104A 17 105F17 106A 18 107N18 108A 19 109N19 110A 20 111C20 112A 21 113C21 114A 22 115N22 116A 23 117C23 118A 24 119C24 120A 25 121C25 122A 26 123C26 124A 27 125C27 126A 28 127C28 128A 29 129S29 130A 30 131C30 132A 31 133O31 134A 32 135O32 136M END 137> <InstanceId> 1384CMT_GWH_A_2401 139 140> <ChemCompId> 141GWH 142 143> <PdbId> 1444CMT 145 146> <ChainId> 147A 148 149> <ResidueNumber> 1502401 151 152> <InsertionCode> 153 154 155> <Model> 1561 157 158> <AltIds> 159 160 161> <MissingHeavyAtoms> 1620 163 164> <ObservedFormula> 165C22 N5 O3 S F 166 167> <Name> 1683-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine 169 170> <SystematicName> 1713-[(1R)-1-[2-(1,3-dihydro-1,2,3-triazol-2-yl)-5-fluoranyl-phenyl]ethoxy]-5-(3-methylsulfonylphenyl)pyridin-2-amine 172 173> <Synonyms> 174 175 176> <Type> 177NON-POLYMER 178 179> <Formula> 180C22 H22 F N5 O3 S 181 182> <MolecularWeight> 183455.505 184 185> <ModifiedDate> 1862014-05-23 187 188> <Parent> 189 190 191> <OneLetterCode> 192 193 194> <SubcomponentList> 195 196 197> <AmbiguousFlag> 198N 199 200> <InChI> 201InChI=1S/C22H22FN5O3S/c1-14(19-12-17(23)6-7-20(19)28-26-8-9-27-28)31-21-11-16(13-25-22(21)24)15-4-3-5-18(10-15)32(2,29)30/h3-14,26-27H,1-2H3,(H2,24,25)/t14-/m1/s1 202 203> <InChIKey> 204CNOPXBIRDNNWIV-CQSZACIVSA-N 205 206> <SMILES> 207C[C@H](c1cc(ccc1N2NC=CN2)F)Oc3cc(cnc3N)c4cccc(c4)S(=O)(=O)C 208 209$$$$ 210