11V79_FR7_A_1001 2 RCSB PDB12061704183D 3Coordinates from PDB:1V79:A:1001 Model:1 without hydrogens 4 22 23 0 0 0 0 999 V2000 5 62.0880 65.4480 46.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 6 61.0600 65.2680 45.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 7 61.6880 65.5840 44.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 8 62.9900 65.8200 44.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 9 63.2640 65.7220 45.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 10 64.5920 65.8730 46.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 11 64.4650 66.0780 47.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 12 65.7620 65.8040 45.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 13 59.6230 65.2920 45.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 14 59.1240 63.8220 45.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 15 59.3510 62.6680 45.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 16 59.2300 66.3100 46.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 17 59.8110 67.7760 46.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 18 59.3510 68.6040 47.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 19 58.1360 69.2790 47.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 20 57.5320 69.8640 48.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 21 58.1750 69.8190 50.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 22 59.4470 69.2760 50.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 23 60.0210 68.6790 49.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 24 60.3630 69.4420 51.6430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 25 61.6070 68.0660 49.1230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 26 59.6760 63.2060 47.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 27 1 2 1 0 0 0 0 28 1 5 2 0 0 0 0 29 2 3 1 0 0 0 0 30 2 9 1 0 0 0 0 31 3 4 2 0 0 0 0 32 4 5 1 0 0 0 0 33 5 6 1 0 0 0 0 34 6 7 2 0 0 0 0 35 6 8 1 0 0 0 0 36 9 10 1 0 0 0 0 37 9 12 1 0 0 0 0 38 10 11 1 0 0 0 0 39 10 22 1 0 0 0 0 40 12 13 1 0 0 0 0 41 13 14 1 0 0 0 0 42 14 15 2 0 0 0 0 43 14 19 1 0 0 0 0 44 15 16 1 0 0 0 0 45 16 17 2 0 0 0 0 46 17 18 1 0 0 0 0 47 18 19 2 0 0 0 0 48 18 20 1 0 0 0 0 49 19 21 1 0 0 0 0 50A 1 51C1 52A 2 53N2 54A 3 55C3 56A 4 57N4 58A 5 59C5 60A 6 61C8 62A 7 63O9 64A 8 65N10 66A 9 67C13 68A 10 69C14 70A 11 71O15 72A 12 73C18 74A 13 75C2 76A 14 77C22 78A 15 79C25 80A 16 81C26 82A 17 83C27 84A 18 85C28 86A 19 87C29 88A 20 89CL1 90A 21 91CL2 92A 22 93C9 94M END 95> <InstanceId> 961V79_FR7_A_1001 97 98> <ChemCompId> 99FR7 100 101> <PdbId> 1021V79 103 104> <ChainId> 105A 106 107> <ResidueNumber> 1081001 109 110> <InsertionCode> 111 112 113> <Model> 1141 115 116> <AltIds> 117 118 119> <MissingHeavyAtoms> 1200 121 122> <ObservedFormula> 123C15 N3 O2 Cl2 124 125> <Name> 1261-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE 127 128> <SystematicName> 1291-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxy-pentan-3-yl]imidazole-4-carboxamide 130 131> <Synonyms> 132FR239087 133 134> <Type> 135NON-POLYMER 136 137> <Formula> 138C15 H17 Cl2 N3 O2 139 140> <MolecularWeight> 141342.22 142 143> <ModifiedDate> 1442011-06-04 145 146> <Parent> 147 148 149> <OneLetterCode> 150 151 152> <SubcomponentList> 153 154 155> <AmbiguousFlag> 156N 157 158> <InChI> 159InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1 160 161> <InChIKey> 162HCJYSIGJDKNVRU-TVQRCGJNSA-N 163 164> <SMILES> 165C[C@@H]([C@@H](CCc1cccc(c1Cl)Cl)n2cc(nc2)C(=O)N)O 166 167$$$$ 168