14RAQ_3L8_A_301 2 RCSB PDB12061714363D 3Coordinates from PDB:4RAQ:A:301 Model:1 without hydrogens 4 27 28 0 0 0 0 999 V2000 5 61.5030 -2.7400 5.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 6 61.8140 -3.0390 4.1460 P 0 0 0 0 0 0 0 0 0 0 0 0 7 62.2450 -1.7080 3.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 8 60.6070 -3.6460 3.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 9 63.2300 -4.2200 3.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 10 63.6290 -4.5470 2.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 11 64.9590 -4.3260 2.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 12 65.6660 -5.5320 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 13 66.4900 -5.3880 0.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 14 66.9370 -6.7010 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 15 66.6590 -7.1890 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 16 67.7130 -8.5900 -1.8320 P 0 0 0 0 0 0 0 0 0 0 0 0 17 67.9850 -9.5810 -0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 18 67.0090 -9.3920 -2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 19 69.0130 -8.0280 -2.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 20 65.7990 -4.6080 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 21 66.3640 -3.1920 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 22 66.3830 -2.6160 -1.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 23 65.6110 -1.5240 -2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 24 64.6980 -0.7650 -1.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 25 64.0760 0.2340 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 26 64.3350 0.4980 -3.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 27 65.2100 -0.2080 -4.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 28 65.4410 0.1090 -5.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 29 65.8990 -1.2770 -3.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 30 66.8450 -2.2040 -4.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 31 67.1230 -3.0060 -3.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 32 24 23 2 0 0 0 0 33 23 25 1 0 0 0 0 34 23 22 1 0 0 0 0 35 26 25 1 0 0 0 0 36 26 27 2 0 0 0 0 37 25 19 2 0 0 0 0 38 22 21 1 0 0 0 0 39 27 18 1 0 0 0 0 40 14 12 2 0 0 0 0 41 19 18 1 0 0 0 0 42 19 20 1 0 0 0 0 43 15 12 1 0 0 0 0 44 21 20 2 0 0 0 0 45 18 17 1 0 0 0 0 46 12 11 1 0 0 0 0 47 12 13 1 0 0 0 0 48 11 10 1 0 0 0 0 49 17 16 1 0 0 0 0 50 16 9 1 0 0 0 0 51 10 9 1 0 0 0 0 52 9 8 1 0 0 0 0 53 8 7 1 0 0 0 0 54 7 6 1 0 0 0 0 55 6 5 1 0 0 0 0 56 3 2 2 0 0 0 0 57 4 2 1 0 0 0 0 58 5 2 1 0 0 0 0 59 2 1 1 0 0 0 0 60A 1 61OAF 62A 2 63PBA 64A 3 65OAG 66A 4 67OAC 68A 5 69CAP 70A 6 71OAT 72A 7 73CAJ 74A 8 75CAK 76A 9 77NAX 78A 10 79CAM 80A 11 81CAO 82A 12 83PAZ 84A 13 85OAD 86A 14 87OAE 88A 15 89OAB 90A 16 91CAL 92A 17 93CAN 94A 18 95N9 96A 19 97C4 98A 20 99N3 100A 21 101C2 102A 22 103N1 104A 23 105C6 106A 24 107O6 108A 25 109C5 110A 26 111N7 112A 27 113C8 114M END 115> <InstanceId> 1164RAQ_3L8_A_301 117 118> <ChemCompId> 1193L8 120 121> <PdbId> 1224RAQ 123 124> <ChainId> 125A 126 127> <ResidueNumber> 128301 129 130> <InsertionCode> 131 132 133> <Model> 1341 135 136> <AltIds> 137 138 139> <MissingHeavyAtoms> 1400 141 142> <ObservedFormula> 143C12 N5 O8 P2 144 145> <Name> 146[(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosphonoethyl)amino}ethoxy)methyl]phosphonic acid 147 148> <SystematicName> 1492-[2-(6-oxidanylidene-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethoxymethylphosphonic acid 150 151> <Synonyms> 152 153 154> <Type> 155NON-POLYMER 156 157> <Formula> 158C12 H21 N5 O8 P2 159 160> <MolecularWeight> 161425.271 162 163> <ModifiedDate> 1642015-01-02 165 166> <Parent> 167 168 169> <OneLetterCode> 170 171 172> <SubcomponentList> 173 174 175> <AmbiguousFlag> 176N 177 178> <InChI> 179InChI=1S/C12H21N5O8P2/c18-12-10-11(13-7-14-12)17(8-15-10)2-1-16(4-6-26(19,20)21)3-5-25-9-27(22,23)24/h7-8H,1-6,9H2,(H,13,14,18)(H2,19,20,21)(H2,22,23,24) 180 181> <InChIKey> 182DOQZRNUAQKXUPD-UHFFFAOYSA-N 183 184> <SMILES> 185c1nc2c(n1CCN(CCOCP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O 186 187$$$$ 188