14C62_XWW_A_2133 2 RCSB PDB12061711583D 3Coordinates from PDB:4C62:A:2133 Model:1 without hydrogens 4 29 32 0 0 0 0 999 V2000 5 15.8370 3.6320 45.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 6 15.2050 3.7050 43.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 7 14.0820 4.6810 43.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 8 14.3250 5.9170 43.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 9 13.2870 6.7550 43.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 10 12.0720 6.3500 43.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 11 11.9350 5.0700 44.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 12 12.9440 4.1980 44.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 13 11.0400 7.1860 43.9270 F 0 0 0 0 0 0 0 0 0 0 0 0 14 16.1770 4.1480 42.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 15 15.9770 3.7210 41.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 16 14.8310 3.1530 41.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 17 14.7410 2.7690 39.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 18 15.7290 2.9310 38.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 19 16.8490 3.5190 39.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 20 16.9850 3.9270 40.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 21 17.9300 3.7160 38.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 22 17.9190 2.6480 37.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 23 19.2040 2.5160 36.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 24 20.3920 2.6010 37.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 25 20.4130 3.7420 38.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 26 19.1980 3.8350 39.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 27 13.5480 2.1680 39.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 28 12.4050 1.8990 40.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 29 12.2000 2.0680 41.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 30 10.9100 1.6470 41.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 31 10.3880 1.2480 40.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 32 11.2780 1.3890 39.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 33 10.1990 1.6160 42.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 34 1 2 1 0 0 0 0 35 2 3 1 0 0 0 0 36 2 10 1 0 0 0 0 37 3 4 1 0 0 0 0 38 3 8 2 0 0 0 0 39 4 5 2 0 0 0 0 40 5 6 1 0 0 0 0 41 6 7 2 0 0 0 0 42 6 9 1 0 0 0 0 43 7 8 1 0 0 0 0 44 10 11 1 0 0 0 0 45 11 12 1 0 0 0 0 46 11 16 2 0 0 0 0 47 12 13 2 0 0 0 0 48 13 14 1 0 0 0 0 49 13 23 1 0 0 0 0 50 14 15 2 0 0 0 0 51 15 16 1 0 0 0 0 52 15 17 1 0 0 0 0 53 17 18 1 0 0 0 0 54 17 22 1 0 0 0 0 55 18 19 1 0 0 0 0 56 19 20 1 0 0 0 0 57 20 21 1 0 0 0 0 58 21 22 1 0 0 0 0 59 23 24 1 0 0 0 0 60 24 25 2 0 0 0 0 61 24 28 1 0 0 0 0 62 25 26 1 0 0 0 0 63 26 27 1 0 0 0 0 64 26 29 1 0 0 0 0 65 27 28 2 0 0 0 0 66A 1 67C1 68A 2 69C2 70A 3 71C3 72A 4 73N1 74A 5 75C4 76A 6 77C5 78A 7 79C6 80A 8 81N2 82A 9 83F1 84A 10 85N3 86A 11 87C7 88A 12 89N4 90A 13 91C8 92A 14 93N5 94A 15 95C9 96A 16 97N6 98A 17 99N7 100A 18 101C10 102A 19 103C11 104A 20 105O1 106A 21 107C12 108A 22 109C13 110A 23 111N8 112A 24 113C14 114A 25 115C15 116A 26 117N9 118A 27 119C16 120A 28 121N10 122A 29 123C17 124M END 125> <InstanceId> 1264C62_XWW_A_2133 127 128> <ChemCompId> 129XWW 130 131> <PdbId> 1324C62 133 134> <ChainId> 135A 136 137> <ResidueNumber> 1382133 139 140> <InsertionCode> 141 142 143> <Model> 1441 145 146> <AltIds> 147 148 149> <MissingHeavyAtoms> 1500 151 152> <ObservedFormula> 153C17 N10 O F 154 155> <Name> 156N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine 157 158> <SystematicName> 159N2-[(1S)-1-(5-fluoranylpyrimidin-2-yl)ethyl]-N4-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine 160 161> <Synonyms> 162 163 164> <Type> 165non-polymer 166 167> <Formula> 168C17 H21 F N10 O 169 170> <MolecularWeight> 171400.413 172 173> <ModifiedDate> 1742014-04-29 175 176> <Parent> 177 178 179> <OneLetterCode> 180 181 182> <SubcomponentList> 183 184 185> <AmbiguousFlag> 186N 187 188> <InChI> 189InChI=1S/C17H21FN10O/c1-11(14-19-7-12(18)8-20-14)22-15-24-16(23-13-9-27(2)10-21-13)26-17(25-15)28-3-5-29-6-4-28/h7-11H,3-6H2,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1 190 191> <InChIKey> 192TYCLYNVNWNBCRU-NSHDSACASA-N 193 194> <SMILES> 195C[C@@H](c1ncc(cn1)F)Nc2nc(nc(n2)N3CCOCC3)Nc4cn(cn4)C 196 197$$$$ 198