11NDZ_FR5_A_1001 2 RCSB PDB12061703243D 3Coordinates from PDB:1NDZ:A:1001 Model:1 without hydrogens 4 37 41 0 0 0 0 999 V2000 5 51.2620 54.3940 21.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 6 51.2380 55.3230 22.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 7 51.1550 54.5960 23.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 8 51.0260 53.3560 23.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 9 51.0190 53.2330 21.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 50.8310 51.9830 20.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 11 50.5770 51.9510 19.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 12 50.8470 50.9090 21.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 13 51.1410 56.8020 21.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 14 52.5180 57.6040 21.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 15 53.6000 57.3210 22.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 16 50.3710 57.1940 20.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 17 48.8920 56.6160 20.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 18 48.2320 56.7680 19.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 19 47.7640 57.9340 18.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 20 47.2130 57.6920 17.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 21 47.3370 56.2520 17.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 22 48.0670 55.7380 18.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 23 47.1210 55.4740 16.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 24 47.4630 54.2100 16.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 25 48.1200 53.7120 17.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 26 48.3740 54.4780 18.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 27 48.4400 52.4840 17.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 28 48.2950 51.5180 16.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 29 47.6070 51.5150 15.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 30 49.1440 50.2820 17.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 31 48.5860 48.9020 16.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 32 44.6010 47.6190 21.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 33 45.8280 48.2110 20.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 34 46.2660 48.3270 19.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 35 45.6270 47.6310 18.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 36 44.4090 47.0580 18.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 37 43.9350 46.9960 20.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 38 47.4050 48.8850 18.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 39 47.4170 48.5800 17.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 40 46.3460 47.8930 17.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 41 46.0040 47.4390 15.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 42 1 2 1 0 0 0 0 43 1 5 2 0 0 0 0 44 2 3 1 0 0 0 0 45 2 9 1 0 0 0 0 46 3 4 2 0 0 0 0 47 4 5 1 0 0 0 0 48 5 6 1 0 0 0 0 49 6 7 2 0 0 0 0 50 6 8 1 0 0 0 0 51 9 10 1 0 0 0 0 52 9 12 1 0 0 0 0 53 10 11 1 0 0 0 0 54 12 13 1 0 0 0 0 55 13 14 1 0 0 0 0 56 14 15 1 0 0 0 0 57 14 18 1 0 0 0 0 58 15 16 2 0 0 0 0 59 16 17 1 0 0 0 0 60 17 18 2 0 0 0 0 61 17 19 1 0 0 0 0 62 18 22 1 0 0 0 0 63 19 20 2 0 0 0 0 64 20 21 1 0 0 0 0 65 21 22 2 0 0 0 0 66 21 23 1 0 0 0 0 67 23 24 1 0 0 0 0 68 24 25 2 0 0 0 0 69 24 26 1 0 0 0 0 70 26 27 1 0 0 0 0 71 27 35 1 0 0 0 0 72 28 29 2 0 0 0 0 73 28 33 1 0 0 0 0 74 29 30 1 0 0 0 0 75 30 31 2 0 0 0 0 76 30 34 1 0 0 0 0 77 31 32 1 0 0 0 0 78 31 36 1 0 0 0 0 79 32 33 2 0 0 0 0 80 34 35 2 0 0 0 0 81 35 36 1 0 0 0 0 82 36 37 1 0 0 0 0 83A 1 84C1 85A 2 86N2 87A 3 88C3 89A 4 90N4 91A 5 92C5 93A 6 94C8 95A 7 96O9 97A 8 98N10 99A 9 100C13 101A 10 102C14 103A 11 104O15 105A 12 106C18 107A 13 108C19 109A 14 110N22 111A 15 112C27 113A 16 114C28 115A 17 116C29 117A 18 118C30 119A 19 120C31 121A 20 122C32 123A 21 124C33 125A 22 126C34 127A 23 128N1 129A 24 130C2 131A 25 132O1 133A 26 134C4 135A 27 136C6 137A 28 138C9 139A 29 140C15 141A 30 142C10 143A 31 144C16 145A 32 146C11 147A 33 148C17 149A 34 150N11 151A 35 152C12 153A 36 154N13 155A 37 156C7 157M END 158> <InstanceId> 1591NDZ_FR5_A_1001 160 161> <ChemCompId> 162FR5 163 164> <PdbId> 1651NDZ 166 167> <ChainId> 168A 169 170> <ResidueNumber> 1711001 172 173> <InsertionCode> 174 175 176> <Model> 1771 178 179> <AltIds> 180 181 182> <MissingHeavyAtoms> 1830 184 185> <ObservedFormula> 186C27 N7 O3 187 188> <Name> 1891-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMIDAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE 190 191> <SystematicName> 1921-[(2R)-1-hydroxy-4-[6-[3-(1-methylbenzimidazol-2-yl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide 193 194> <Synonyms> 195FR235999 196 197> <Type> 198NON-POLYMER 199 200> <Formula> 201C27 H29 N7 O3 202 203> <MolecularWeight> 204499.564 205 206> <ModifiedDate> 2072011-06-04 208 209> <Parent> 210 211 212> <OneLetterCode> 213 214 215> <SubcomponentList> 216 217 218> <AmbiguousFlag> 219N 220 221> <InChI> 222InChI=1S/C27H29N7O3/c1-32-23-5-3-2-4-21(23)31-25(32)8-9-26(36)30-19-7-6-18-10-12-33(24(18)14-19)13-11-20(16-35)34-15-22(27(28)37)29-17-34/h2-7,10,12,14-15,17,20,35H,8-9,11,13,16H2,1H3,(H2,28,37)(H,30,36)/t20-/m1/s1 223 224> <InChIKey> 225MBHAURHGCAJBCN-HXUWFJFHSA-N 226 227> <SMILES> 228Cn1c2ccccc2nc1CCC(=O)Nc3ccc4ccn(c4c3)CC[C@H](CO)n5cc(nc5)C(=O)N 229 230$$$$ 231