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 #