11XM4_PIL_A_1003 2 RCSB PDB12061704393D 3Coordinates from PDB:1XM4:A:1003 Model:1 without hydrogens 4 25 27 0 0 0 0 999 V2000 5 84.2230 4.1420 62.1940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 83.7590 3.1500 60.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 7 82.4610 3.2340 60.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 8 82.1200 2.4890 59.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 9 83.0170 1.6920 58.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 10 84.3220 1.6080 59.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 11 85.4620 0.5040 58.4430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12 84.7170 2.3150 60.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 13 86.0210 2.2750 60.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 14 86.2890 1.8620 62.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 15 85.4190 1.5040 62.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 16 87.6950 1.9120 62.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 17 88.7810 2.2920 61.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 18 90.0540 2.3500 62.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 19 90.2810 2.0350 63.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 20 91.5310 2.0800 64.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 21 92.7290 2.3910 63.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 22 89.2070 1.6580 64.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 23 87.9190 1.5910 63.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 24 89.4720 1.3550 65.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 25 88.4730 0.7980 66.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 26 87.4590 1.8730 66.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 27 87.9550 2.4290 68.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 28 88.6440 1.2750 68.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 29 89.1190 0.3490 67.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 30 1 2 1 0 0 0 0 31 2 3 2 0 0 0 0 32 2 8 1 0 0 0 0 33 3 4 1 0 0 0 0 34 4 5 2 0 0 0 0 35 5 6 1 0 0 0 0 36 6 7 1 0 0 0 0 37 6 8 2 0 0 0 0 38 8 9 1 0 0 0 0 39 9 10 1 0 0 0 0 40 10 11 2 0 0 0 0 41 10 12 1 0 0 0 0 42 12 13 2 0 0 0 0 43 12 19 1 0 0 0 0 44 13 14 1 0 0 0 0 45 14 15 2 0 0 0 0 46 15 16 1 0 0 0 0 47 15 18 1 0 0 0 0 48 16 17 1 0 0 0 0 49 18 19 2 0 0 0 0 50 18 20 1 0 0 0 0 51 20 21 1 0 0 0 0 52 21 22 1 0 0 0 0 53 21 25 1 0 0 0 0 54 22 23 1 0 0 0 0 55 23 24 1 0 0 0 0 56 24 25 1 0 0 0 0 57A 1 58CL25 59A 2 60C24 61A 3 62C23 63A 4 64N22 65A 5 66C21 67A 6 68C19 69A 7 70CL20 71A 8 72C18 73A 9 74N16 75A 10 76C15 77A 11 78O17 79A 12 80C14 81A 13 82C13 83A 14 84C12 85A 15 86C9 87A 16 88O10 89A 17 90C11 91A 18 92C2 93A 19 94C1 95A 20 96O3 97A 21 98C4 99A 22 100C5 101A 23 102C6 103A 24 104C7 105A 25 106C8 107M END 108> <InstanceId> 1091XM4_PIL_A_1003 110 111> <ChemCompId> 112PIL 113 114> <PdbId> 1151XM4 116 117> <ChainId> 118A 119 120> <ResidueNumber> 1211003 122 123> <InsertionCode> 124 125 126> <Model> 1271 128 129> <AltIds> 130 131 132> <MissingHeavyAtoms> 1330 134 135> <ObservedFormula> 136C18 N2 O3 Cl2 137 138> <Name> 1393-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-METHOXYBENZAMIDE 140 141> <SystematicName> 1423-cyclopentyloxy-N-(3,5-dichloropyridin-4-yl)-4-methoxy-benzamide 143 144> <Synonyms> 145PICLAMILAST 146 147> <Type> 148NON-POLYMER 149 150> <Formula> 151C18 H18 Cl2 N2 O3 152 153> <MolecularWeight> 154381.253 155 156> <ModifiedDate> 1572011-06-04 158 159> <Parent> 160 161 162> <OneLetterCode> 163 164 165> <SubcomponentList> 166 167 168> <AmbiguousFlag> 169N 170 171> <InChI> 172InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23) 173 174> <InChIKey> 175RRRUXBQSQLKHEL-UHFFFAOYSA-N 176 177> <SMILES> 178COc1ccc(cc1OC2CCCC2)C(=O)Nc3c(cncc3Cl)Cl 179 180$$$$ 181