15QCC_BGY_A_901 2 RCSB PDB12191704033D 3Coordinates from PDB:5QCC:A:901 Model:1 without hydrogens 4 42 46 0 0 0 0 999 V2000 5 -2.7070 -2.4080 -14.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 6 -2.4080 -3.8560 -14.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -2.5830 -4.7970 -13.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -4.8130 -3.6380 -11.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -5.7700 -4.2520 -11.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -5.0620 -4.7650 -12.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -5.6550 -5.5130 -14.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -7.1780 -5.3510 -14.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -7.2420 -4.3920 -11.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -2.6320 -0.1190 -15.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -1.2230 -1.7430 -16.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -5.0180 -2.9150 -9.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -1.0960 -0.8610 -17.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 18 -4.0300 -2.8700 -8.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -4.2470 -2.1840 -7.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 20 -5.4500 -1.5410 -7.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -6.4380 -1.5780 -8.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 22 -6.2220 -2.2620 -9.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 23 -8.4450 -6.4890 -12.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -8.8440 -7.5670 -13.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 25 -2.4670 0.7650 -16.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 26 -10.2930 -7.4850 -13.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 27 -10.6060 -6.1270 -14.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 28 -12.0530 -6.0430 -14.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 29 -12.0590 -8.4730 -15.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 30 -10.6100 -8.5510 -14.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 31 -12.7700 -6.9000 -16.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 32 -13.6580 -5.0280 -18.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 33 -13.7140 -3.5420 -18.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 34 -12.9240 -5.3010 -19.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 35 -15.0560 -5.6360 -18.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 36 -8.2830 -0.6130 -8.1280 I 0 0 0 0 0 0 0 0 0 0 0 0 37 -3.7570 -4.4700 -12.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 38 -2.5200 -1.5310 -15.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 39 -3.5720 -3.7610 -11.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 40 -7.6740 -5.4730 -12.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 41 -12.3790 -7.1350 -15.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 42 -1.2140 0.5240 -17.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 43 -8.8240 -6.5410 -11.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 44 -12.9830 -7.7710 -17.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 45 -12.8740 -5.5800 -17.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 46 -5.6840 -0.6900 -5.9300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 47 30 28 1 0 0 0 0 48 31 28 1 0 0 0 0 49 28 29 1 0 0 0 0 50 28 41 1 0 0 0 0 51 40 27 2 0 0 0 0 52 13 38 1 0 0 0 0 53 13 11 1 0 0 0 0 54 41 27 1 0 0 0 0 55 38 21 1 0 0 0 0 56 27 37 1 0 0 0 0 57 21 10 1 0 0 0 0 58 11 34 1 0 0 0 0 59 37 25 1 0 0 0 0 60 37 24 1 0 0 0 0 61 34 10 1 0 0 0 0 62 34 1 1 0 0 0 0 63 25 26 1 0 0 0 0 64 2 1 1 0 0 0 0 65 2 3 1 0 0 0 0 66 24 23 1 0 0 0 0 67 26 22 1 0 0 0 0 68 23 22 1 0 0 0 0 69 7 8 1 0 0 0 0 70 7 6 1 0 0 0 0 71 8 36 1 0 0 0 0 72 22 20 1 0 0 0 0 73 3 33 1 0 0 0 0 74 20 19 1 0 0 0 0 75 6 33 1 0 0 0 0 76 6 5 2 0 0 0 0 77 33 35 1 0 0 0 0 78 36 19 1 0 0 0 0 79 36 9 1 0 0 0 0 80 19 39 2 0 0 0 0 81 5 9 1 0 0 0 0 82 5 4 1 0 0 0 0 83 35 4 2 0 0 0 0 84 4 12 1 0 0 0 0 85 12 18 2 0 0 0 0 86 12 14 1 0 0 0 0 87 18 17 1 0 0 0 0 88 14 15 2 0 0 0 0 89 17 32 1 0 0 0 0 90 17 16 2 0 0 0 0 91 15 16 1 0 0 0 0 92 16 42 1 0 0 0 0 93A 1 94C13 95A 2 96C15 97A 3 98C17 99A 4 100C22 101A 5 102C23 103A 6 104C24 105A 7 106C30 107A 8 108C31 109A 9 110C33 111A 10 112C1 113A 11 114C3 115A 12 116C39 117A 13 118C4 119A 14 120C41 121A 15 122C42 123A 16 124C43 125A 17 126C44 127A 18 128C45 129A 19 130C56 131A 20 132C58 133A 21 134C6 135A 22 136C60 137A 23 138C62 139A 24 140C63 141A 25 142C65 143A 26 144C66 145A 27 146C75 147A 28 148C81 149A 29 150C83 151A 30 152C85 153A 31 154C87 155A 32 156I54 157A 33 158N19 159A 34 160N2 161A 35 162N21 163A 36 164N32 165A 37 166N64 167A 38 168O5 169A 39 170O73 171A 40 172O77 173A 41 174O79 175A 42 176CL2 177M END 178> <InstanceId> 1795QCC_BGY_A_901 180 181> <ChemCompId> 182BGY 183 184> <PdbId> 1855QCC 186 187> <ChainId> 188A 189 190> <ResidueNumber> 191901 192 193> <InsertionCode> 194 195 196> <Model> 1971 198 199> <AltIds> 200 201 202> <MissingHeavyAtoms> 2030 204 205> <ObservedFormula> 206C31 N5 O4 I Cl 207 208> <Name> 209tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate 210 211> <SystematicName> 212~{tert}-butyl 4-[2-[3-(4-chloranyl-3-iodanyl-phenyl)-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-2-oxidanylidene-ethyl]piperidine-1-carboxylate 213 214> <Synonyms> 215 216 217> <Type> 218NON-POLYMER 219 220> <Formula> 221C31 H43 Cl I N5 O4 222 223> <MolecularWeight> 224712.062 225 226> <ModifiedDate> 2272017-12-15 228 229> <Parent> 230 231 232> <OneLetterCode> 233 234 235> <SubcomponentList> 236 237 238> <AmbiguousFlag> 239N 240 241> <InChI> 242InChI=1S/C31H43ClIN5O4/c1-31(2,3)42-30(40)36-12-7-22(8-13-36)19-28(39)37-14-9-27-24(21-37)29(23-5-6-25(32)26(33)20-23)34-38(27)11-4-10-35-15-17-41-18-16-35/h5-6,20,22H,4,7-19,21H2,1-3H3 243 244> <InChIKey> 245ZBMNZIVATWUSMD-UHFFFAOYSA-N 246 247> <SMILES> 248CC(C)(C)OC(=O)N1CCC(CC1)CC(=O)N2CCc3c(c(nn3CCCN4CCOCC4)c5ccc(c(c5)I)Cl)C2 249 250$$$$ 251