14KFJ_1R0_A_202 2 RCSB PDB12061713213D 3Coordinates from PDB:4KFJ:A:202 Model:1 without hydrogens 4 31 34 0 0 0 0 999 V2000 5 15.0910 3.0250 18.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 6 15.6710 4.4200 18.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 7 16.9990 4.1330 18.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 8 17.6300 3.9070 17.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 9 18.9300 3.5780 17.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 10 19.5420 3.3620 16.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 11 19.6070 3.4720 18.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 12 18.9980 3.6950 20.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 13 19.6000 3.5980 21.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 14 17.6590 4.0120 20.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 15 16.9710 4.2380 21.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 16 16.4020 4.4140 22.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 17 15.6270 4.6320 23.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 18 14.4580 3.8350 23.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 19 14.5040 2.4190 23.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 20 13.2280 4.5080 23.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 21 12.0590 3.7650 23.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 22 10.7620 4.2040 23.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 23 10.4690 5.5800 23.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 24 12.1620 2.4190 23.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 25 13.3060 1.6720 23.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 26 13.1830 0.2620 23.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 27 11.9890 -0.5180 23.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 28 10.7020 0.0010 23.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 29 9.5430 -0.7470 23.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 30 9.6320 -2.1180 23.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 31 10.8950 -2.6800 22.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 32 12.0480 -1.9080 22.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 33 13.2430 -2.5760 22.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 34 14.3940 -1.8280 22.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 35 14.3510 -0.4500 22.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 36 6 5 1 0 0 0 0 37 4 5 2 0 0 0 0 38 4 3 1 0 0 0 0 39 5 7 1 0 0 0 0 40 2 3 1 0 0 0 0 41 2 1 1 0 0 0 0 42 7 8 2 0 0 0 0 43 3 10 2 0 0 0 0 44 8 10 1 0 0 0 0 45 8 9 1 0 0 0 0 46 10 11 1 0 0 0 0 47 11 12 3 0 0 0 0 48 12 13 1 0 0 0 0 49 29 30 2 0 0 0 0 50 29 28 1 0 0 0 0 51 30 31 1 0 0 0 0 52 27 28 2 0 0 0 0 53 27 26 1 0 0 0 0 54 28 23 1 0 0 0 0 55 31 22 2 0 0 0 0 56 26 25 2 0 0 0 0 57 23 22 1 0 0 0 0 58 23 24 2 0 0 0 0 59 22 21 1 0 0 0 0 60 25 24 1 0 0 0 0 61 21 20 2 0 0 0 0 62 21 15 1 0 0 0 0 63 20 17 1 0 0 0 0 64 15 14 2 0 0 0 0 65 18 17 1 0 0 0 0 66 18 19 1 0 0 0 0 67 17 16 2 0 0 0 0 68 14 16 1 0 0 0 0 69 14 13 1 0 0 0 0 70A 1 71CAA 72A 2 73CAP 74A 3 75C4 76A 4 77N3 78A 5 79C2 80A 6 81NAC 82A 7 83N1 84A 8 85C6 86A 9 87NAD 88A 10 89C5 90A 11 91CAF 92A 12 93CAE 94A 13 95CAQ 96A 14 97CAW 98A 15 99CAN 100A 16 101CAM 102A 17 103CAY 104A 18 105OAU 106A 19 107CAB 108A 20 109CAO 110A 21 111CAZ 112A 22 113CBC 114A 23 115CBE 116A 24 117CAK 118A 25 119CAH 120A 26 121NAR 122A 27 123CAL 124A 28 125CBD 126A 29 127CAJ 128A 30 129CAG 130A 31 131CAI 132M END 133> <InstanceId> 1344KFJ_1R0_A_202 135 136> <ChemCompId> 1371R0 138 139> <PdbId> 1404KFJ 141 142> <ChainId> 143A 144 145> <ResidueNumber> 146202 147 148> <InsertionCode> 149 150 151> <Model> 1521 153 154> <AltIds> 155 156 157> <MissingHeavyAtoms> 1580 159 160> <ObservedFormula> 161C25 N5 O 162 163> <Name> 1646-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine 165 166> <SystematicName> 1676-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxy-phenyl)prop-1-ynyl]pyrimidine-2,4-diamine 168 169> <Synonyms> 170 171 172> <Type> 173NON-POLYMER 174 175> <Formula> 176C25 H23 N5 O 177 178> <MolecularWeight> 179409.483 180 181> <ModifiedDate> 1822013-10-04 183 184> <Parent> 185 186 187> <OneLetterCode> 188 189 190> <SubcomponentList> 191 192 193> <AmbiguousFlag> 194N 195 196> <InChI> 197InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30) 198 199> <InChIKey> 200IZQBFFXMDOOSIE-UHFFFAOYSA-N 201 202> <SMILES> 203CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3cccc4c3ccnc4 204 205$$$$ 206