12JKQ_VG8_A_1687 2 RCSB PDB12061706043D 3Coordinates from PDB:2JKQ:A:1687 Model:1 without hydrogens 4 40 45 0 0 0 0 999 V2000 5 15.2250 -3.5540 26.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 6 16.0350 -4.8540 27.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 7 16.9640 -4.5870 28.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 8 17.9690 -3.4470 28.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 9 17.3060 -2.3690 27.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 10 15.8500 -2.3730 27.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 11 15.2620 -1.0410 27.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 12 14.5800 -1.0050 25.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 13 13.9790 0.3890 25.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 14 14.3000 -0.5350 28.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 15 12.8770 -0.2280 27.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 16 12.9030 0.6190 26.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 17 11.8850 1.5970 26.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 18 11.0940 1.9120 27.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 19 10.0730 2.8440 27.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 20 11.6200 2.2470 25.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 21 12.3090 2.1150 23.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 22 11.5450 3.0710 22.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 23 11.7750 3.3480 21.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 24 10.6050 3.6520 23.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 25 9.8360 4.5000 23.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 26 10.6000 3.1930 24.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 27 9.8100 3.4890 26.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 28 8.8040 4.3870 26.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 29 7.5110 3.9950 26.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 30 7.1600 2.8460 26.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 31 6.4950 4.7500 25.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 32 6.8220 6.2570 24.6740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33 5.1860 4.2720 25.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 34 4.9090 3.1280 26.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 35 5.8860 2.4140 26.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 36 5.5760 1.2660 27.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 37 6.4320 0.5420 28.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 38 7.7160 0.2490 27.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 39 8.5860 -0.5070 28.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 40 8.1770 -0.9960 29.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 41 6.8920 -0.7120 30.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 42 6.0200 0.0500 29.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 43 4.7630 0.3210 29.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 44 4.3780 -0.6870 30.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 45 1 2 1 0 0 0 0 46 1 6 1 0 0 0 0 47 2 3 1 0 0 0 0 48 3 4 1 0 0 0 0 49 4 5 1 0 0 0 0 50 5 6 1 0 0 0 0 51 6 7 1 0 0 0 0 52 7 8 1 0 0 0 0 53 7 10 1 0 0 0 0 54 8 9 1 0 0 0 0 55 9 12 1 0 0 0 0 56 10 11 1 0 0 0 0 57 11 12 1 0 0 0 0 58 12 13 1 0 0 0 0 59 13 14 1 0 0 0 0 60 13 16 2 0 0 0 0 61 14 15 2 0 0 0 0 62 15 23 1 0 0 0 0 63 16 17 1 0 0 0 0 64 16 22 1 0 0 0 0 65 17 18 1 0 0 0 0 66 18 19 1 0 0 0 0 67 18 20 1 0 0 0 0 68 20 21 2 0 0 0 0 69 20 22 1 0 0 0 0 70 22 23 2 0 0 0 0 71 23 24 1 0 0 0 0 72 24 25 1 0 0 0 0 73 25 26 1 0 0 0 0 74 25 27 2 0 0 0 0 75 26 31 2 0 0 0 0 76 27 28 1 0 0 0 0 77 27 29 1 0 0 0 0 78 29 30 2 0 0 0 0 79 30 31 1 0 0 0 0 80 31 32 1 0 0 0 0 81 32 33 1 0 0 0 0 82 33 34 1 0 0 0 0 83 33 38 2 0 0 0 0 84 34 35 2 0 0 0 0 85 35 36 1 0 0 0 0 86 36 37 2 0 0 0 0 87 37 38 1 0 0 0 0 88 38 39 1 0 0 0 0 89 39 40 1 0 0 0 0 90A 1 91CBJ 92A 2 93CBL 94A 3 95CBN 96A 4 97CBM 98A 5 99CBK 100A 6 101NBI 102A 7 103CBH 104A 8 105CBF 106A 9 107CBD 108A 10 109CBG 110A 11 111CBE 112A 12 113NBC 114A 13 115CBB 116A 14 117CAZ 118A 15 119CAO 120A 16 121CAY 122A 17 123CAX 124A 18 125NAU 126A 19 127CAT 128A 20 129CAM 130A 21 131OAI 132A 22 133CAN 134A 23 135CAJ 136A 24 137NAE 138A 25 139C4 140A 26 141N3 142A 27 143C5 144A 28 145CL5 146A 29 147C6 148A 30 149N1 150A 31 151C2 152A 32 153NAH 154A 33 155CAL 156A 34 157CAP 158A 35 159CAV 160A 36 161CBA 162A 37 163CAW 164A 38 165CAQ 166A 39 167OAR 168A 40 169CAS 170M END 171> <InstanceId> 1722JKQ_VG8_A_1687 173 174> <ChemCompId> 175VG8 176 177> <PdbId> 1782JKQ 179 180> <ChainId> 181A 182 183> <ResidueNumber> 1841687 185 186> <InsertionCode> 187 188 189> <Model> 1901 191 192> <AltIds> 193 194 195> <MissingHeavyAtoms> 1960 197 198> <ObservedFormula> 199C30 N7 O2 Cl 200 201> <Name> 2024-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1H-isoindol-1-one 203 204> <SystematicName> 2057-[[5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one 206 207> <Synonyms> 208 209 210> <Type> 211non-polymer 212 213> <Formula> 214C30 H36 Cl N7 O2 215 216> <MolecularWeight> 217562.106 218 219> <ModifiedDate> 2202011-06-04 221 222> <Parent> 223 224 225> <OneLetterCode> 226 227 228> <SubcomponentList> 229 230 231> <AmbiguousFlag> 232 233 234> <InChI> 235InChI=1S/C30H36ClN7O2/c1-36-19-21-25(38-16-12-20(13-17-38)37-14-6-3-7-15-37)11-10-24(27(21)29(36)39)33-28-22(31)18-32-30(35-28)34-23-8-4-5-9-26(23)40-2/h4-5,8-11,18,20H,3,6-7,12-17,19H2,1-2H3,(H2,32,33,34,35) 236 237> <InChIKey> 238CXZCUCWQLXRDJA-UHFFFAOYSA-N 239 240> <SMILES> 241CN1Cc2c(ccc(c2C1=O)Nc3c(cnc(n3)Nc4ccccc4OC)Cl)N5CCC(CC5)N6CCCCC6 242 243$$$$ 244