data_QDW # _chem_comp.id QDW _chem_comp.name methoxymethyloxathiatetraazatetracyclodocosahexaenedione _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-08 _chem_comp.pdbx_modified_date 2020-07-24 _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 390.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QDW _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 6ZAD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 QDW C10 C1 C 0 1 Y N N -9.385 -29.431 24.772 0.020 -1.802 -0.150 C10 QDW 1 QDW C13 C2 C 0 1 Y N N -10.402 -30.121 22.698 -2.102 -0.704 0.034 C13 QDW 2 QDW C22 C3 C 0 1 N N N -7.098 -32.806 22.084 -0.094 3.106 -0.038 C22 QDW 3 QDW C26 C4 C 0 1 N N N -5.118 -34.061 22.454 0.748 4.123 -2.018 C26 QDW 4 QDW C01 C5 C 0 1 N N N -13.963 -29.391 22.868 -4.604 -3.150 -1.073 C01 QDW 5 QDW O05 O1 O 0 1 N N N -12.692 -29.839 22.402 -4.050 -1.924 -0.592 O05 QDW 6 QDW C06 C6 C 0 1 Y N N -11.629 -29.686 23.224 -2.702 -1.876 -0.434 C06 QDW 7 QDW N07 N1 N 0 1 Y N N -11.743 -29.158 24.435 -1.974 -2.935 -0.723 N07 QDW 8 QDW C08 C7 C 0 1 Y N N -10.644 -29.027 25.200 -0.665 -2.933 -0.595 C08 QDW 9 QDW C11 C8 C 0 1 Y N N -9.270 -29.981 23.498 -0.724 -0.675 0.185 C11 QDW 10 QDW N14 N2 N 0 1 N N N -10.309 -30.690 21.392 -2.932 0.396 0.322 N14 QDW 11 QDW S16 S1 S 0 1 N N N -9.064 -31.479 20.739 -2.270 1.774 0.970 S16 QDW 12 QDW O17 O2 O 0 1 N N N -7.965 -30.572 20.680 -1.312 1.315 1.910 O17 QDW 13 QDW O18 O3 O 0 1 N N N -9.531 -32.082 19.529 -3.396 2.534 1.397 O18 QDW 14 QDW C19 C9 C 0 1 N N N -8.602 -32.795 21.846 -1.466 2.578 -0.446 C19 QDW 15 QDW N25 N3 N 0 1 N N N -6.509 -33.889 22.880 0.851 2.873 -1.188 N25 QDW 16 QDW C30 C10 C 0 1 N N N -6.552 -33.737 24.355 2.212 2.958 -0.552 C30 QDW 17 QDW C33 C11 C 0 1 Y N N -6.259 -32.362 24.905 2.694 1.560 -0.275 C33 QDW 18 QDW C34 C12 C 0 1 Y N N -4.975 -31.957 25.292 4.025 1.366 0.049 C34 QDW 19 QDW C36 C13 C 0 1 Y N N -4.787 -30.663 25.792 4.494 0.096 0.300 C36 QDW 20 QDW C38 C14 C 0 1 Y N N -5.867 -29.790 25.897 3.628 -0.984 0.253 C38 QDW 21 QDW O39 O4 O 0 1 N N N -5.628 -28.541 26.388 4.123 -2.228 0.483 O39 QDW 22 QDW C40 C15 C 0 1 N N N -6.804 -27.971 27.009 3.205 -3.203 0.978 C40 QDW 23 QDW C43 C16 C 0 1 N N N -7.939 -27.912 26.050 1.991 -3.242 0.049 C43 QDW 24 QDW N46 N4 N 0 1 N N N -8.238 -29.285 25.610 1.410 -1.887 -0.040 N46 QDW 25 QDW C47 C17 C 0 1 Y N N -7.161 -30.169 25.506 2.273 -0.792 -0.036 C47 QDW 26 QDW C48 C18 C 0 1 Y N N -7.319 -31.468 25.021 1.835 0.484 -0.351 C48 QDW 27 QDW H1 H1 H 0 1 N N N -6.616 -32.834 21.096 -0.138 4.175 0.146 H1 QDW 28 QDW H2 H2 H 0 1 N N N -6.845 -31.862 22.588 0.283 2.573 0.825 H2 QDW 29 QDW H3 H3 H 0 1 N N N -4.653 -34.869 23.037 1.042 4.984 -1.418 H3 QDW 30 QDW H4 H4 H 0 1 N N N -5.091 -34.318 21.385 1.406 4.040 -2.883 H4 QDW 31 QDW H5 H5 H 0 1 N N N -4.565 -33.124 22.620 -0.281 4.250 -2.356 H5 QDW 32 QDW H6 H6 H 0 1 N N N -14.724 -29.580 22.097 -5.687 -3.053 -1.153 H6 QDW 33 QDW H7 H7 H 0 1 N N N -14.229 -29.934 23.787 -4.186 -3.377 -2.054 H7 QDW 34 QDW H8 H8 H 0 1 N N N -13.916 -28.313 23.080 -4.361 -3.955 -0.380 H8 QDW 35 QDW H9 H9 H 0 1 N N N -10.744 -28.592 26.183 -0.115 -3.827 -0.848 H9 QDW 36 QDW H10 H10 H 0 1 N N N -8.305 -30.298 23.131 -0.235 0.203 0.579 H10 QDW 37 QDW H11 H11 H 0 1 N N N -10.478 -29.925 20.770 -3.890 0.351 0.144 H11 QDW 38 QDW H12 H12 H 0 1 N N N -9.117 -32.654 22.808 -2.089 3.409 -0.786 H12 QDW 39 QDW H13 H13 H 0 1 N N N -8.904 -33.757 21.406 -1.358 1.859 -1.260 H13 QDW 40 QDW H15 H15 H 0 1 N N N -7.560 -34.022 24.690 2.876 3.457 -1.249 H15 QDW 41 QDW H16 H16 H 0 1 N N N -5.814 -34.431 24.783 2.120 3.518 0.371 H16 QDW 42 QDW H17 H17 H 0 1 N N N -4.139 -32.636 25.206 4.695 2.211 0.104 H17 QDW 43 QDW H18 H18 H 0 1 N N N -3.802 -30.341 26.097 5.537 -0.060 0.532 H18 QDW 44 QDW H19 H19 H 0 1 N N N -6.571 -26.953 27.353 3.680 -4.184 0.997 H19 QDW 45 QDW H20 H20 H 0 1 N N N -7.093 -28.592 27.870 2.885 -2.933 1.985 H20 QDW 46 QDW H21 H21 H 0 1 N N N -7.663 -27.294 25.183 2.297 -3.572 -0.940 H21 QDW 47 QDW H22 H22 H 0 1 N N N -8.821 -27.478 26.543 1.252 -3.928 0.459 H22 QDW 48 QDW H23 H23 H 0 1 N N N -8.305 -31.793 24.723 0.827 0.643 -0.701 H23 QDW 49 # # 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 QDW O18 S16 DOUB N N 1 QDW O17 S16 DOUB N N 2 QDW S16 N14 SING N N 3 QDW S16 C19 SING N N 4 QDW N14 C13 SING N N 5 QDW C19 C22 SING N N 6 QDW C22 N25 SING N N 7 QDW O05 C01 SING N N 8 QDW O05 C06 SING N N 9 QDW C26 N25 SING N N 10 QDW C13 C06 DOUB Y N 11 QDW C13 C11 SING Y N 12 QDW N25 C30 SING N N 13 QDW C06 N07 SING Y N 14 QDW C11 C10 DOUB Y N 15 QDW C30 C33 SING N N 16 QDW N07 C08 DOUB Y N 17 QDW C10 C08 SING Y N 18 QDW C10 N46 SING N N 19 QDW C33 C48 DOUB Y N 20 QDW C33 C34 SING Y N 21 QDW C48 C47 SING Y N 22 QDW C34 C36 DOUB Y N 23 QDW C47 N46 SING N N 24 QDW C47 C38 DOUB Y N 25 QDW N46 C43 SING N N 26 QDW C36 C38 SING Y N 27 QDW C38 O39 SING N N 28 QDW C43 C40 SING N N 29 QDW O39 C40 SING N N 30 QDW C22 H1 SING N N 31 QDW C22 H2 SING N N 32 QDW C26 H3 SING N N 33 QDW C26 H4 SING N N 34 QDW C26 H5 SING N N 35 QDW C01 H6 SING N N 36 QDW C01 H7 SING N N 37 QDW C01 H8 SING N N 38 QDW C08 H9 SING N N 39 QDW C11 H10 SING N N 40 QDW N14 H11 SING N N 41 QDW C19 H12 SING N N 42 QDW C19 H13 SING N N 43 QDW C30 H15 SING N N 44 QDW C30 H16 SING N N 45 QDW C34 H17 SING N N 46 QDW C36 H18 SING N N 47 QDW C40 H19 SING N N 48 QDW C40 H20 SING N N 49 QDW C43 H21 SING N N 50 QDW C43 H22 SING N N 51 QDW C48 H23 SING N N 52 # # 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 QDW InChI InChI 1.03 "InChI=1S/C18H22N4O4S/c1-21-6-8-27(23,24)20-15-10-14(11-19-18(15)25-2)22-5-7-26-17-4-3-13(12-21)9-16(17)22/h3-4,9-11,20H,5-8,12H2,1-2H3" QDW InChIKey InChI 1.03 GANNRSDWVBVNOE-UHFFFAOYSA-N QDW SMILES_CANONICAL CACTVS 3.385 "COc1ncc2cc1N[S](=O)(=O)CCN(C)Cc3ccc4OCCN2c4c3" QDW SMILES CACTVS 3.385 "COc1ncc2cc1N[S](=O)(=O)CCN(C)Cc3ccc4OCCN2c4c3" QDW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCS(=O)(=O)Nc2cc(cnc2OC)N3CCOc4c3cc(cc4)C1" QDW SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCS(=O)(=O)Nc2cc(cnc2OC)N3CCOc4c3cc(cc4)C1" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QDW "Create component" 2020-06-08 PDBE QDW "Initial release" 2020-07-29 RCSB ##