14AGN_NXG_A_1294 2 RCSB PDB12061711403D 3Coordinates from PDB:4AGN:A:1294 Model:1 without hydrogens 4 24 25 0 0 0 0 999 V2000 5 91.4340 93.5340 -45.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 6 90.7660 95.8310 -44.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 7 90.7020 98.2900 -44.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 8 90.9900 96.8240 -42.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 9 91.8080 93.4050 -43.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 10 90.1700 97.1080 -45.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 11 92.0850 102.4030 -44.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 12 89.7100 99.4240 -44.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 13 90.9080 94.7520 -45.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 14 91.6500 94.5140 -43.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 15 91.1290 95.7400 -43.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 16 90.2630 100.6250 -43.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 17 91.5230 101.0190 -44.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 18 93.1810 102.4220 -43.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 19 94.1450 103.5810 -43.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 20 90.9370 103.3670 -43.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 21 90.9680 103.6760 -42.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 22 92.5920 99.9270 -44.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 23 92.0450 98.6620 -45.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 24 91.5740 92.4640 -46.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 25 91.7020 91.5680 -46.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 26 91.8600 90.4730 -47.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 27 91.9170 90.9840 -49.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 28 92.1750 94.3250 -41.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 29 1 5 1 0 0 0 0 30 1 9 2 0 0 0 0 31 1 20 1 0 0 0 0 32 2 6 1 0 0 0 0 33 2 9 1 0 0 0 0 34 2 11 2 0 0 0 0 35 3 6 1 0 0 0 0 36 3 8 1 0 0 0 0 37 3 19 1 0 0 0 0 38 4 11 1 0 0 0 0 39 5 10 2 0 0 0 0 40 7 13 1 0 0 0 0 41 7 14 1 0 0 0 0 42 7 16 1 0 0 0 0 43 8 12 1 0 0 0 0 44 10 11 1 0 0 0 0 45 10 24 1 0 0 0 0 46 12 13 1 0 0 0 0 47 13 18 1 0 0 0 0 48 14 15 1 0 0 0 0 49 16 17 1 0 0 0 0 50 18 19 1 0 0 0 0 51 20 21 3 0 0 0 0 52 21 22 1 0 0 0 0 53 22 23 1 0 0 0 0 54A 1 55C01 56A 2 57C1 58A 3 59N1 60A 4 61O1 62A 5 63C02 64A 6 65C2 66A 7 67N2 68A 8 69C03 70A 9 71C3 72A 10 73C4 74A 11 75C7 76A 12 77C8 78A 13 79C10 80A 14 81C11 82A 15 83C12 84A 16 85C13 86A 17 87C14 88A 18 89C15 90A 19 91C16 92A 20 93C17 94A 21 95C18 96A 22 97C19 98A 23 99O2 100A 24 101I2 102M END 103> <InstanceId> 1044AGN_NXG_A_1294 105 106> <ChemCompId> 107NXG 108 109> <PdbId> 1104AGN 111 112> <ChainId> 113A 114 115> <ResidueNumber> 1161294 117 118> <InsertionCode> 119 120 121> <Model> 1221 123 124> <AltIds> 125 126 127> <MissingHeavyAtoms> 1280 129 130> <ObservedFormula> 131C19 N2 O2 I 132 133> <Name> 1342-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL 135 136> <SystematicName> 1372-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodanyl-4-(3-oxidanylprop-1-ynyl)phenol 138 139> <Synonyms> 140 141 142> <Type> 143non-polymer 144 145> <Formula> 146C19 H27 I N2 O2 147 148> <MolecularWeight> 149442.334 150 151> <ModifiedDate> 1522014-09-05 153 154> <Parent> 155 156 157> <OneLetterCode> 158 159 160> <SubcomponentList> 161 162 163> <AmbiguousFlag> 164N 165 166> <InChI> 167InChI=1S/C19H27IN2O2/c1-3-22(4-2)17-7-9-21(10-8-17)14-16-12-15(6-5-11-23)13-18(20)19(16)24/h12-13,17,23-24H,3-4,7-11,14H2,1-2H3 168 169> <InChIKey> 170IDHNPNUDNMDQEU-UHFFFAOYSA-N 171 172> <SMILES> 173CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO 174 175$$$$ 176