11W1G_4PT_A_1550 2 RCSB PDB12061704283D 3Coordinates from PDB:1W1G:A:1550 Model:1 without hydrogens 4 33 33 0 0 0 0 999 V2000 5 11.5310 38.4930 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 6 10.6780 37.4030 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 7 9.6760 37.1030 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 8 8.9630 35.9040 0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10.3790 36.8950 2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 10 9.3870 36.7360 3.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 11 9.6300 37.4190 4.9690 P 0 0 0 0 0 0 0 0 0 0 0 0 12 8.3200 37.0290 5.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 13 9.8570 38.8910 4.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 14 10.9320 36.7720 5.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 15 10.8780 35.3570 5.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 16 10.5370 35.0660 7.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 17 11.5220 35.6490 8.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 18 10.5860 33.5280 7.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 19 10.3290 33.2360 8.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 20 8.9990 32.3560 9.1710 P 0 0 0 0 0 0 0 0 0 0 0 0 21 7.7630 33.1270 8.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 22 8.9080 32.3040 10.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 23 9.0770 31.0100 8.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 24 11.9580 32.9330 7.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 25 11.9070 31.5000 7.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 26 12.4650 30.7320 8.6070 P 0 0 0 0 0 0 0 0 0 0 0 0 27 11.1270 29.9890 9.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 28 13.5520 29.7770 8.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 29 13.1510 31.6880 9.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 30 12.3740 33.3010 5.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 31 13.7360 32.9650 5.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 32 14.1580 31.5880 4.8630 P 0 0 0 0 0 0 0 0 0 0 0 0 33 14.9470 30.7790 5.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 34 15.3040 31.9520 3.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 35 12.9410 30.8620 4.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 36 12.2340 34.7920 5.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 37 12.4830 35.0130 4.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 38 1 2 1 0 0 0 0 39 2 3 1 0 0 0 0 40 3 4 1 0 0 0 0 41 3 5 1 0 0 0 0 42 5 6 1 0 0 0 0 43 6 7 1 0 0 0 0 44 7 8 1 0 0 0 0 45 7 9 2 0 0 0 0 46 7 10 1 0 0 0 0 47 10 11 1 0 0 0 0 48 11 12 1 0 0 0 0 49 11 32 1 0 0 0 0 50 12 13 1 0 0 0 0 51 12 14 1 0 0 0 0 52 14 15 1 0 0 0 0 53 14 20 1 0 0 0 0 54 15 16 1 0 0 0 0 55 16 17 1 0 0 0 0 56 16 18 1 0 0 0 0 57 16 19 2 0 0 0 0 58 20 21 1 0 0 0 0 59 20 26 1 0 0 0 0 60 21 22 1 0 0 0 0 61 22 23 1 0 0 0 0 62 22 24 1 0 0 0 0 63 22 25 2 0 0 0 0 64 26 27 1 0 0 0 0 65 26 32 1 0 0 0 0 66 27 28 1 0 0 0 0 67 28 29 1 0 0 0 0 68 28 30 1 0 0 0 0 69 28 31 2 0 0 0 0 70 32 33 1 0 0 0 0 71A 1 72O0F 73A 2 74C0E 75A 3 76C0C 77A 4 78O0D 79A 5 80C0B 81A 6 82OP1 83A 7 84P1 85A 8 86OP3 87A 9 88OP2 89A 10 90O1 91A 11 92C1 93A 12 94C2 95A 13 96O2 97A 14 98C3 99A 15 100O3 101A 16 102P3 103A 17 104O11 105A 18 106O10 107A 19 108O12 109A 20 110C4 111A 21 112O4 113A 22 114P4 115A 23 116OP5 117A 24 118OP6 119A 25 120OP4 121A 26 122C5 123A 27 124O5 125A 28 126P5 127A 29 128OP8 129A 30 130OP7 131A 31 132OP9 133A 32 134C6 135A 33 136O6 137M END 138> <InstanceId> 1391W1G_4PT_A_1550 140 141> <ChemCompId> 1424PT 143 144> <PdbId> 1451W1G 146 147> <ChainId> 148A 149 150> <ResidueNumber> 1511550 152 153> <InsertionCode> 154 155 156> <Model> 1571 158 159> <AltIds> 160 161 162> <MissingHeavyAtoms> 16310 164 165> <ObservedFormula> 166C9 O20 P4 167 168> <Name> 169(2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXYBUTOXY)PROPYL BUTYRATE 170 171> <SystematicName> 172[(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxy-cyclohexyl]oxy-hydroxy-phosphoryl]oxy-2-[(1S)-1-hydroxybutoxy]propyl] butanoate 173 174> <Synonyms> 175DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE 176 177> <Type> 178NON-POLYMER 179 180> <Formula> 181C17 H36 O22 P4 182 183> <MolecularWeight> 184716.35 185 186> <ModifiedDate> 1872011-06-04 188 189> <Parent> 190 191 192> <OneLetterCode> 193 194 195> <SubcomponentList> 196 197 198> <AmbiguousFlag> 199N 200 201> <InChI> 202InChI=1S/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11?,12+,13+,14-,15+,16-,17-/m1/s1 203 204> <InChIKey> 205JPQZDANYJXWKKH-UASGXTILSA-N 206 207> <SMILES> 208CCC[C@@H](O)O[C@H](COC(=O)CCC)CO[P@@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O 209 210$$$$ 211