data_QO9
# 
_chem_comp.id                                    QO9 
_chem_comp.name                                  "1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H43 N3 O8 S Si2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-15 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        589.850 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QO9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3QO9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
QO9 C1   C1   C  0 1 N N N 46.895 -30.814 41.996 -2.416 -4.540 0.201  C1   QO9 1  
QO9 N1   N1   N  0 1 N N N 47.992 -31.633 41.807 -1.532 -3.888 0.983  N1   QO9 2  
QO9 O1   O1   O  0 1 N N N 45.905 -31.223 42.829 -2.904 -5.592 0.571  O1   QO9 3  
QO9 S1   S1   S  0 1 N N N 53.203 -29.209 36.386 0.439  3.473  -0.781 S1   QO9 4  
QO9 C2   C2   C  0 1 N N N 46.803 -29.572 41.313 -2.775 -3.987 -1.052 C2   QO9 5  
QO9 N2   N2   N  0 1 N N N 49.006 -30.053 40.305 -1.322 -2.191 -0.618 N2   QO9 6  
QO9 O2   O2   O  0 1 N N N 50.089 -32.112 40.864 -0.194 -2.150 1.287  O2   QO9 7  
QO9 C3   C3   C  0 1 N N N 47.901 -29.221 40.478 -2.219 -2.819 -1.438 C3   QO9 8  
QO9 O3   O3   O  0 1 N N N 50.771 -28.488 40.002 0.717  -0.968 -0.880 O3   QO9 9  
QO9 C4   C4   C  0 1 N N N 49.040 -31.271 40.992 -0.993 -2.724 0.573  C4   QO9 10 
QO9 O4   O4   O  0 1 N N N 52.328 -29.392 37.747 -0.364 2.233  -1.221 O4   QO9 11 
QO9 C5   C5   C  0 1 N N N 45.715 -28.737 41.482 -3.765 -4.693 -1.942 C5   QO9 12 
QO9 O5   O5   O  0 1 N N N 50.025 -30.543 37.185 -2.391 0.796  -0.516 O5   QO9 13 
QO9 C6   C6   C  0 1 N N R 50.180 -29.653 39.448 -0.718 -0.924 -1.037 C6   QO9 14 
QO9 O6   O6   O  0 1 N N N 49.504 -26.314 40.159 3.482  -0.215 -0.429 O6   QO9 15 
QO9 C7   C7   C  0 1 N N R 51.147 -27.623 38.950 1.173  0.393  -0.806 C7   QO9 16 
QO9 O7   O7   O  0 1 N N N 54.581 -28.683 36.683 1.718  3.390  -1.394 O7   QO9 17 
QO9 C8   C8   C  0 1 N N R 51.175 -28.504 37.695 0.007  1.236  -0.262 C8   QO9 18 
QO9 O8   O8   O  0 1 N N N 53.337 -30.490 35.589 -0.424 4.597  -0.890 O8   QO9 19 
QO9 C9   C9   C  0 1 N N R 49.919 -29.349 37.939 -1.151 0.226  -0.092 C9   QO9 20 
QO9 C10  C10  C  0 1 N N N 50.136 -26.436 38.918 2.374  0.489  0.137  C10  QO9 21 
QO9 C11  C11  C  0 1 N N N 51.197 -27.711 36.375 0.366  1.837  1.062  C11  QO9 22 
QO9 C12  C12  C  0 1 N N N 52.341 -28.066 35.566 0.655  3.129  0.948  C12  QO9 23 
QO9 C13  C13  C  0 1 N N N 48.875 -32.767 35.817 -5.012 1.801  0.011  C13  QO9 24 
QO9 C14  C14  C  0 1 N N N 47.082 -30.593 37.100 -3.943 -0.716 1.344  C14  QO9 25 
QO9 C15  C15  C  0 1 N N N 48.742 -29.914 34.644 -2.761 1.997  2.048  C15  QO9 26 
QO9 C16  C16  C  0 1 N N N 47.643 -33.242 35.042 -6.041 1.958  1.132  C16  QO9 27 
QO9 C17  C17  C  0 1 N N N 50.137 -32.984 34.957 -5.609 0.952  -1.113 C17  QO9 28 
QO9 C18  C18  C  0 1 N N N 49.007 -33.581 37.124 -4.638 3.180  -0.535 C18  QO9 29 
QO9 C19  C19  C  0 1 N N N 48.375 -23.599 39.871 6.185  -1.133 -0.361 C19  QO9 30 
QO9 C20  C20  C  0 1 N N N 46.820 -26.088 38.894 5.368  1.583  0.740  C20  QO9 31 
QO9 C21  C21  C  0 1 N N N 47.341 -25.718 41.836 4.469  -0.961 2.145  C21  QO9 32 
QO9 C22  C22  C  0 1 N N N 47.098 -22.835 40.258 7.448  -1.103 0.502  C22  QO9 33 
QO9 C23  C23  C  0 1 N N N 49.531 -23.117 40.782 6.480  -0.494 -1.719 C23  QO9 34 
QO9 C24  C24  C  0 1 N N N 48.720 -23.311 38.401 5.742  -2.583 -0.566 C24  QO9 35 
QO9 SI1  SI1  SI 0 0 N N N 48.716 -30.908 36.228 -3.488 0.963  0.679  SI1  QO9 36 
QO9 SI2  SI2  SI 0 0 N N N 48.082 -25.465 40.141 4.828  -0.183 0.491  SI2  QO9 37 
QO9 HN1  HN1  H  0 1 N N N 48.025 -32.515 42.277 -1.284 -4.258 1.844  HN1  QO9 38 
QO9 H3   H3   H  0 1 N N N 47.877 -28.274 39.959 -2.477 -2.385 -2.393 H3   QO9 39 
QO9 H5   H5   H  0 1 N N N 45.845 -27.835 40.866 -4.098 -5.612 -1.459 H5   QO9 40 
QO9 H5A  H5A  H  0 1 N N N 44.799 -29.262 41.174 -4.623 -4.044 -2.118 H5A  QO9 41 
QO9 H5B  H5B  H  0 1 N N N 45.635 -28.449 42.541 -3.291 -4.934 -2.894 H5B  QO9 42 
QO9 H6   H6   H  0 1 N N N 50.814 -30.552 39.457 -0.984 -0.697 -2.069 H6   QO9 43 
QO9 H7   H7   H  0 1 N N N 52.136 -27.153 39.054 1.453  0.745  -1.799 H7   QO9 44 
QO9 H9   H9   H  0 1 N N N 48.946 -28.903 37.687 -1.217 -0.121 0.939  H9   QO9 45 
QO9 H10  H10  H  0 1 N N N 49.380 -26.623 38.141 2.117  0.048  1.099  H10  QO9 46 
QO9 H10A H10A H  0 0 N N N 50.676 -25.505 38.691 2.643  1.536  0.277  H10A QO9 47 
QO9 H14  H14  H  0 1 N N N 46.992 -29.522 37.336 -4.421 -1.301 0.558  H14  QO9 48 
QO9 H14A H14A H  0 0 N N N 46.252 -30.895 36.444 -3.043 -1.229 1.683  H14A QO9 49 
QO9 H14B H14B H  0 0 N N N 47.045 -31.178 38.031 -4.632 -0.601 2.181  H14B QO9 50 
QO9 H15  H15  H  0 1 N N N 48.650 -28.844 34.881 -3.510 2.148  2.826  H15  QO9 51 
QO9 H15A H15A H  0 0 N N N 49.690 -30.093 34.115 -1.897 1.485  2.471  H15A QO9 52 
QO9 H15B H15B H  0 0 N N N 47.901 -30.221 34.005 -2.451 2.963  1.649  H15B QO9 53 
QO9 H16  H16  H  0 1 N N N 47.745 -34.313 34.811 -5.615 2.563  1.933  H16  QO9 54 
QO9 H16A H16A H  0 0 N N N 46.742 -33.083 35.653 -6.932 2.448  0.741  H16A QO9 55 
QO9 H16B H16B H  0 0 N N N 47.557 -32.671 34.106 -6.307 0.975  1.521  H16B QO9 56 
QO9 H17  H17  H  0 1 N N N 50.237 -34.052 34.715 -5.875 -0.031 -0.724 H17  QO9 57 
QO9 H17A H17A H  0 0 N N N 50.050 -32.404 34.026 -6.500 1.442  -1.505 H17A QO9 58 
QO9 H17B H17B H  0 0 N N N 51.023 -32.650 35.516 -4.876 0.840  -1.912 H17B QO9 59 
QO9 H18  H18  H  0 1 N N N 49.098 -34.650 36.883 -3.905 3.068  -1.334 H18  QO9 60 
QO9 H18A H18A H  0 0 N N N 49.902 -33.251 37.672 -5.529 3.670  -0.926 H18A QO9 61 
QO9 H18B H18B H  0 0 N N N 48.115 -33.421 37.747 -4.213 3.785  0.266  H18B QO9 62 
QO9 H20  H20  H  0 1 N N N 46.651 -27.164 39.049 5.579  2.039  -0.228 H20  QO9 63 
QO9 H20A H20A H  0 0 N N N 45.873 -25.545 39.028 4.574  2.139  1.238  H20A QO9 64 
QO9 H20B H20B H  0 0 N N N 47.198 -25.920 37.875 6.268  1.604  1.355  H20B QO9 65 
QO9 H21  H21  H  0 1 N N N 47.167 -26.791 42.004 5.369  -0.940 2.760  H21  QO9 66 
QO9 H21A H21A H  0 0 N N N 48.034 -25.335 42.600 3.675  -0.405 2.643  H21A QO9 67 
QO9 H21B H21B H  0 0 N N N 46.386 -25.177 41.903 4.153  -1.994 1.999  H21B QO9 68 
QO9 H22  H22  H  0 1 N N N 47.255 -21.757 40.106 7.238  -1.558 1.470  H22  QO9 69 
QO9 H22A H22A H  0 0 N N N 46.262 -23.176 39.629 8.242  -1.659 0.004  H22A QO9 70 
QO9 H22B H22B H  0 0 N N N 46.863 -23.026 41.315 7.764  -0.070 0.648  H22B QO9 71 
QO9 H23  H23  H  0 1 N N N 49.698 -22.041 40.625 6.796  0.539  -1.574 H23  QO9 72 
QO9 H23A H23A H  0 0 N N N 49.267 -23.297 41.835 7.274  -1.050 -2.218 H23A QO9 73 
QO9 H23B H23B H  0 0 N N N 50.449 -23.671 40.534 5.581  -0.515 -2.334 H23B QO9 74 
QO9 H24  H24  H  0 1 N N N 48.885 -22.232 38.267 4.842  -2.604 -1.180 H24  QO9 75 
QO9 H24A H24A H  0 0 N N N 49.633 -23.858 38.125 6.536  -3.139 -1.064 H24A QO9 76 
QO9 H24B H24B H  0 0 N N N 47.889 -23.637 37.759 5.531  -3.038 0.402  H24B QO9 77 
QO9 N3   N3   N  0 1 N N N 50.877 -26.350 36.829 0.394  1.133  2.260  N3   QO9 78 
QO9 HN3  HN3  H  0 1 N N N 50.862 -25.731 36.044 0.172  0.189  2.272  HN3  QO9 79 
QO9 H42  H42  H  0 1 N N N 49.980 -26.349 37.272 0.636  1.585  3.083  H42  QO9 80 
QO9 H12  H12  H  0 1 N N N 52.587 -27.656 34.598 0.953  3.813  1.729  H12  QO9 81 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
QO9 C1  O1   DOUB N N 1  
QO9 N1  C1   SING N N 2  
QO9 N1  HN1  SING N N 3  
QO9 S1  O7   DOUB N N 4  
QO9 S1  O4   SING N N 5  
QO9 C2  C1   SING N N 6  
QO9 C2  C5   SING N N 7  
QO9 N2  C3   SING N N 8  
QO9 N2  C4   SING N N 9  
QO9 O2  C4   DOUB N N 10 
QO9 C3  C2   DOUB N N 11 
QO9 C3  H3   SING N N 12 
QO9 C4  N1   SING N N 13 
QO9 C5  H5   SING N N 14 
QO9 C5  H5A  SING N N 15 
QO9 C5  H5B  SING N N 16 
QO9 O5  C9   SING N N 17 
QO9 C6  N2   SING N N 18 
QO9 C6  O3   SING N N 19 
QO9 C6  H6   SING N N 20 
QO9 C7  O3   SING N N 21 
QO9 C7  H7   SING N N 22 
QO9 C8  O4   SING N N 23 
QO9 C8  C7   SING N N 24 
QO9 C8  C9   SING N N 25 
QO9 O8  S1   DOUB N N 26 
QO9 C9  C6   SING N N 27 
QO9 C9  H9   SING N N 28 
QO9 C10 O6   SING N N 29 
QO9 C10 C7   SING N N 30 
QO9 C10 H10  SING N N 31 
QO9 C10 H10A SING N N 32 
QO9 C11 C8   SING N N 33 
QO9 C12 S1   SING N N 34 
QO9 C12 C11  DOUB N N 35 
QO9 C13 SI1  SING N N 36 
QO9 C13 C18  SING N N 37 
QO9 C14 H14  SING N N 38 
QO9 C14 H14A SING N N 39 
QO9 C14 H14B SING N N 40 
QO9 C15 SI1  SING N N 41 
QO9 C15 H15  SING N N 42 
QO9 C15 H15A SING N N 43 
QO9 C15 H15B SING N N 44 
QO9 C16 C13  SING N N 45 
QO9 C16 H16  SING N N 46 
QO9 C16 H16A SING N N 47 
QO9 C16 H16B SING N N 48 
QO9 C17 C13  SING N N 49 
QO9 C17 H17  SING N N 50 
QO9 C17 H17A SING N N 51 
QO9 C17 H17B SING N N 52 
QO9 C18 H18  SING N N 53 
QO9 C18 H18A SING N N 54 
QO9 C18 H18B SING N N 55 
QO9 C19 SI2  SING N N 56 
QO9 C19 C22  SING N N 57 
QO9 C19 C23  SING N N 58 
QO9 C20 SI2  SING N N 59 
QO9 C20 H20  SING N N 60 
QO9 C20 H20A SING N N 61 
QO9 C20 H20B SING N N 62 
QO9 C21 H21  SING N N 63 
QO9 C21 H21A SING N N 64 
QO9 C21 H21B SING N N 65 
QO9 C22 H22  SING N N 66 
QO9 C22 H22A SING N N 67 
QO9 C22 H22B SING N N 68 
QO9 C23 H23  SING N N 69 
QO9 C23 H23A SING N N 70 
QO9 C23 H23B SING N N 71 
QO9 C24 C19  SING N N 72 
QO9 C24 H24  SING N N 73 
QO9 C24 H24A SING N N 74 
QO9 C24 H24B SING N N 75 
QO9 SI1 O5   SING N N 76 
QO9 SI1 C14  SING N N 77 
QO9 SI2 O6   SING N N 78 
QO9 SI2 C21  SING N N 79 
QO9 C11 N3   SING N N 80 
QO9 N3  HN3  SING N N 81 
QO9 N3  H42  SING N N 82 
QO9 C12 H12  SING N N 83 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
QO9 SMILES           ACDLabs              12.01 "O=C1C(=CN(C(=O)N1)C3OC(C2(OS(=O)(=O)C=C2N)C3O[Si](C(C)(C)C)(C)C)CO[Si](C(C)(C)C)(C)C)C" 
QO9 SMILES_CANONICAL CACTVS               3.370 "CC1=CN([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O[S](=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)C(=O)NC1=O" 
QO9 SMILES           CACTVS               3.370 "CC1=CN([CH]2O[CH](CO[Si](C)(C)C(C)(C)C)[C]3(O[S](=O)(=O)C=C3N)[CH]2O[Si](C)(C)C(C)(C)C)C(=O)NC1=O" 
QO9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@]3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C" 
QO9 SMILES           "OpenEye OEToolkits" 1.7.0 "CC1=CN(C(=O)NC1=O)C2C(C3(C(O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C" 
QO9 InChI            InChI                1.03  
"InChI=1S/C24H43N3O8SSi2/c1-15-12-27(21(29)26-19(15)28)20-18(34-38(10,11)23(5,6)7)24(16(25)14-36(30,31)35-24)17(33-20)13-32-37(8,9)22(2,3)4/h12,14,17-18,20H,13,25H2,1-11H3,(H,26,28,29)/t17-,18+,20-,24-/m1/s1" 
QO9 InChIKey         InChI                1.03  YMSLYTIPSGCZRM-DSPLJNTKSA-N 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
QO9 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione" 
QO9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[(5R,6R,8R,9R)-4-azanyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2$l^{6}-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-pyrimidine-2,4-dione"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QO9 "Create component"  2011-02-15 RCSB 
QO9 "Modify descriptor" 2011-06-04 RCSB 
# 
