11KSW_NBS_A_1 2 RCSB PDB12061703073D 3Coordinates from PDB:1KSW:A:1 Model:1 without hydrogens 4 34 37 0 0 0 0 999 V2000 5 -4.7070 48.1450 -1.9340 P 0 0 0 0 0 0 0 0 0 0 0 0 6 -5.0240 48.6850 -3.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 7 -5.8080 48.2840 -0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 8 -3.9720 46.8260 -1.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 9 -3.5430 50.2600 -0.2760 P 0 0 0 0 0 0 0 0 0 0 0 0 10 -2.6870 51.4060 -0.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 11 -4.8480 50.5340 0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 12 -3.5640 49.3110 -1.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 13 -2.6100 49.4210 0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 14 -1.5730 48.5330 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -0.6510 49.1140 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -0.0100 50.3640 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 17 1.2840 50.0480 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 18 1.2160 50.2210 1.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 19 2.2810 50.3380 2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 20 3.5890 50.2680 2.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 21 4.3560 50.4370 3.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 22 3.9830 50.6480 4.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 23 2.6670 50.7150 4.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 24 2.3000 50.9860 6.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 25 0.9770 50.7440 6.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26 0.0740 52.0090 6.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 27 -0.8340 52.1600 7.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 28 -1.7040 53.2770 7.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 29 -1.6410 54.2420 6.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 30 -0.7240 54.0910 5.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 31 0.1390 52.9660 5.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32 1.7540 50.5600 3.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 33 0.3700 50.5660 3.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 34 0.1070 50.3590 2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 35 1.6020 48.6060 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 36 2.8500 48.5220 -0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 37 0.4700 48.1430 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 38 0.8100 48.2310 -2.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 39 1 2 1 0 0 0 0 40 1 3 1 0 0 0 0 41 1 4 2 0 0 0 0 42 1 8 1 0 0 0 0 43 5 6 1 0 0 0 0 44 5 7 2 0 0 0 0 45 5 8 1 0 0 0 0 46 5 9 1 0 0 0 0 47 9 10 1 0 0 0 0 48 10 11 1 0 0 0 0 49 11 12 1 0 0 0 0 50 11 33 1 0 0 0 0 51 12 13 1 0 0 0 0 52 13 14 1 0 0 0 0 53 13 31 1 0 0 0 0 54 14 15 1 0 0 0 0 55 14 30 1 0 0 0 0 56 15 16 2 0 0 0 0 57 15 28 1 0 0 0 0 58 16 17 1 0 0 0 0 59 17 18 2 0 0 0 0 60 18 19 1 0 0 0 0 61 19 20 1 0 0 0 0 62 19 28 2 0 0 0 0 63 20 21 1 0 0 0 0 64 21 22 1 0 0 0 0 65 22 23 2 0 0 0 0 66 22 27 1 0 0 0 0 67 23 24 1 0 0 0 0 68 24 25 2 0 0 0 0 69 25 26 1 0 0 0 0 70 26 27 2 0 0 0 0 71 28 29 1 0 0 0 0 72 29 30 2 0 0 0 0 73 31 32 1 0 0 0 0 74 31 33 1 0 0 0 0 75 33 34 1 0 0 0 0 76A 1 77PB 78A 2 79O4P 80A 3 81O5P 82A 4 83O6P 84A 5 85PA 86A 6 87O1P 88A 7 89O2P 90A 8 91O3P 92A 9 93O5' 94A 10 95C5' 96A 11 97C4' 98A 12 99O4' 100A 13 101C1' 102A 14 103N9 104A 15 105C4 106A 16 107N3 108A 17 109C2 110A 18 111N1 112A 19 113C6 114A 20 115N6 116A 21 117CB1 118A 22 119CB2 120A 23 121CB3 122A 24 123CB4 124A 25 125CB5 126A 26 127CB6 128A 27 129CB7 130A 28 131C5 132A 29 133N7 134A 30 135C8 136A 31 137C2' 138A 32 139O2' 140A 33 141C3' 142A 34 143O3' 144M END 145> <InstanceId> 1461KSW_NBS_A_1 147 148> <ChemCompId> 149NBS 150 151> <PdbId> 1521KSW 153 154> <ChainId> 155A 156 157> <ResidueNumber> 1581 159 160> <InsertionCode> 161 162 163> <Model> 1641 165 166> <AltIds> 167 168 169> <MissingHeavyAtoms> 1700 171 172> <ObservedFormula> 173C17 N5 O10 P2 174 175> <Name> 176N6-BENZYL ADENOSINE-5'-DIPHOSPHATE 177 178> <SystematicName> 179[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate 180 181> <Synonyms> 182 183 184> <Type> 185NON-POLYMER 186 187> <Formula> 188C17 H21 N5 O10 P2 189 190> <MolecularWeight> 191517.324 192 193> <ModifiedDate> 1942011-06-04 195 196> <Parent> 197 198 199> <OneLetterCode> 200 201 202> <SubcomponentList> 203 204 205> <AmbiguousFlag> 206N 207 208> <InChI> 209InChI=1S/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1 210 211> <InChIKey> 212MRHGMAGSDAQUFH-LSCFUAHRSA-N 213 214> <SMILES> 215c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@@](=O)(O)OP(=O)(O)O)O)O 216 217$$$$ 218