11H4S_PSD_A_1478 2 RCSB PDB12061702413D 3Coordinates from PDB:1H4S:A:1478 Model:1 without hydrogens 4 30 33 0 0 0 0 999 V2000 5 23.4630 103.7450 100.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 6 22.7810 104.0410 99.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 7 22.1780 105.3170 102.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 8 21.0690 105.8350 102.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 9 21.0820 103.4940 100.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 10 21.3840 103.3810 99.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 11 22.2990 103.8820 101.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 12 23.3190 105.9560 102.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 13 23.3720 107.5060 102.9570 P 0 0 0 0 0 0 0 0 0 0 0 0 14 22.3700 107.5560 104.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 15 24.8080 107.7090 103.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 16 22.9460 108.6230 101.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 23.2210 108.4660 100.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 18 23.7040 109.7720 99.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 19 22.6210 110.7390 99.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 20 22.9190 111.7840 100.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 21 21.7260 112.1780 101.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 22 20.9590 113.2850 101.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 23 21.1170 114.1470 100.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 24 20.2080 115.1110 100.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 25 19.2340 115.3080 101.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 26 19.1030 114.4330 102.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 27 18.1480 114.6500 103.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 28 19.9980 113.3440 102.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 29 20.1250 112.2690 103.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 30 21.1600 111.6080 102.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 31 24.1670 111.4370 101.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 32 24.9560 112.6010 101.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 33 24.8120 110.3750 100.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 34 26.0410 110.6730 100.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 35 1 2 1 0 0 0 0 36 1 7 1 0 0 0 0 37 2 6 1 0 0 0 0 38 3 4 2 0 0 0 0 39 3 7 1 0 0 0 0 40 3 8 1 0 0 0 0 41 5 6 1 0 0 0 0 42 5 7 1 0 0 0 0 43 8 9 1 0 0 0 0 44 9 10 2 0 0 0 0 45 9 11 1 0 0 0 0 46 9 12 1 0 0 0 0 47 12 13 1 0 0 0 0 48 13 14 1 0 0 0 0 49 14 15 1 0 0 0 0 50 14 29 1 0 0 0 0 51 15 16 1 0 0 0 0 52 16 17 1 0 0 0 0 53 16 27 1 0 0 0 0 54 17 18 1 0 0 0 0 55 17 26 1 0 0 0 0 56 18 19 2 0 0 0 0 57 18 24 1 0 0 0 0 58 19 20 1 0 0 0 0 59 20 21 2 0 0 0 0 60 21 22 1 0 0 0 0 61 22 23 1 0 0 0 0 62 22 24 2 0 0 0 0 63 24 25 1 0 0 0 0 64 25 26 2 0 0 0 0 65 27 28 1 0 0 0 0 66 27 29 1 0 0 0 0 67 29 30 1 0 0 0 0 68A 1 69CB 70A 2 71CG 72A 3 73C 74A 4 75O 76A 5 77N 78A 6 79CD 80A 7 81CA 82A 8 83N10 84A 9 85P 86A 10 87O1P 88A 11 89O2P 90A 12 91O5' 92A 13 93C5' 94A 14 95C4' 96A 15 97O4' 98A 16 99C1' 100A 17 101N9 102A 18 103C4 104A 19 105N3 106A 20 107C2 108A 21 109N1 110A 22 111C6 112A 23 113N6 114A 24 115C5 116A 25 117N7 118A 26 119C8 120A 27 121C2' 122A 28 123O2' 124A 29 125C3' 126A 30 127O3' 128M END 129> <InstanceId> 1301H4S_PSD_A_1478 131 132> <ChemCompId> 133PSD 134 135> <PdbId> 1361H4S 137 138> <ChainId> 139A 140 141> <ResidueNumber> 1421478 143 144> <InsertionCode> 145 146 147> <Model> 1481 149 150> <AltIds> 151 152 153> <MissingHeavyAtoms> 1540 155 156> <ObservedFormula> 157C15 N7 O7 P 158 159> <Name> 1605'-O-[N-(PROLYL)-SULFAMOYL]ADENOSINE 161 162> <SystematicName> 163[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-N-[(2S)-pyrrolidin-2-yl]carbonyl-phosphonamidic acid 164 165> <Synonyms> 166 167 168> <Type> 169NON-POLYMER 170 171> <Formula> 172C15 H22 N7 O7 P 173 174> <MolecularWeight> 175443.352 176 177> <ModifiedDate> 1782011-06-04 179 180> <Parent> 181 182 183> <OneLetterCode> 184 185 186> <SubcomponentList> 187 188 189> <AmbiguousFlag> 190N 191 192> <InChI> 193InChI=1S/C15H22N7O7P/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H2,16,18,19)(H2,21,25,26,27)/t7-,8+,10+,11+,15+/m0/s1 194 195> <InChIKey> 196BIVNOVXAWQKFMF-JVEUSOJLSA-N 197 198> <SMILES> 199c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(NC(=O)[C@@H]4CCCN4)O)O)O)N 200 201$$$$ 202