data_A9Q # _chem_comp.id A9Q _chem_comp.name "3-(2,5-Dimethoxybenzyl)-7-sulfamoyloxy-6-methoxy-3,4-dihydroquinazolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-18 _chem_comp.pdbx_modified_date 2017-12-15 _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 423.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A9Q _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 5OSK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 A9Q C4 C1 C 0 1 Y N N 18.475 66.969 44.817 -1.138 -1.061 -0.754 C4 A9Q 1 A9Q C14 C2 C 0 1 Y N N 16.191 66.664 39.012 4.153 -0.948 0.324 C14 A9Q 2 A9Q C5 C3 C 0 1 Y N N 17.939 65.863 44.139 -0.794 0.184 -1.269 C5 A9Q 3 A9Q C6 C4 C 0 1 Y N N 17.425 64.802 44.898 -1.739 1.177 -1.401 C6 A9Q 4 A9Q C11 C5 C 0 1 N N N 18.093 67.275 40.560 2.986 -0.577 -1.864 C11 A9Q 5 A9Q C8 C6 C 0 1 N N N 18.893 68.149 42.655 1.116 -1.869 -0.978 C8 A9Q 6 A9Q C10 C7 C 0 1 N N N 17.919 65.806 42.637 0.643 0.412 -1.676 C10 A9Q 7 A9Q C12 C8 C 0 1 Y N N 16.634 67.127 40.260 3.768 -0.071 -0.680 C12 A9Q 8 A9Q C13 C9 C 0 1 Y N N 15.698 67.439 41.234 4.103 1.266 -0.594 C13 A9Q 9 A9Q C3 C10 C 0 1 Y N N 18.493 67.018 46.220 -2.450 -1.305 -0.370 C3 A9Q 10 A9Q C1 C11 C 0 1 Y N N 17.439 64.841 46.308 -3.050 0.935 -1.016 C1 A9Q 11 A9Q C15 C12 C 0 1 Y N N 14.828 66.516 38.732 4.873 -0.482 1.413 C15 A9Q 12 A9Q C16 C13 C 0 1 Y N N 13.900 66.833 39.711 5.207 0.856 1.500 C16 A9Q 13 A9Q C17 C14 C 0 1 Y N N 14.340 67.292 40.958 4.823 1.732 0.496 C17 A9Q 14 A9Q C2 C15 C 0 1 Y N N 17.971 65.966 46.978 -3.403 -0.309 -0.501 C2 A9Q 15 A9Q C20 C16 C 0 1 N N N 12.128 67.107 41.821 5.895 3.459 1.731 C20 A9Q 16 A9Q C21 C17 C 0 1 N N N 16.838 66.816 36.715 4.247 -3.109 1.311 C21 A9Q 17 A9Q C28 C18 C 0 1 N N N 16.729 62.546 46.284 -3.554 3.163 -1.680 C28 A9Q 18 A9Q N25 N1 N 0 1 N N N 15.576 66.043 49.431 -5.070 1.444 1.437 N25 A9Q 19 A9Q N7 N2 N 0 1 N N N 19.017 68.085 44.072 -0.162 -2.053 -0.623 N7 A9Q 20 A9Q N9 N3 N 0 1 N N N 18.347 67.071 41.996 1.575 -0.715 -1.494 N9 A9Q 21 A9Q O18 O1 O 0 1 N N N 13.448 67.614 41.964 5.153 3.049 0.581 O18 A9Q 22 A9Q O19 O2 O 0 1 N N N 17.127 66.366 38.040 3.819 -2.263 0.242 O19 A9Q 23 A9Q O22 O3 O 0 1 N N N 16.915 63.762 47.011 -3.989 1.911 -1.144 O22 A9Q 24 A9Q O23 O4 O 0 1 N N N 18.046 66.093 48.372 -4.688 -0.547 -0.125 O23 A9Q 25 A9Q O26 O5 O 0 1 N N N 17.560 66.929 50.740 -3.834 -0.596 2.071 O26 A9Q 26 A9Q O27 O6 O 0 1 N N N 16.795 68.254 48.832 -6.286 -0.697 1.601 O27 A9Q 27 A9Q O29 O7 O 0 1 N N N 19.248 69.152 42.007 1.897 -2.788 -0.828 O29 A9Q 28 A9Q S24 S1 S 0 1 N N N 17.026 66.911 49.373 -4.981 -0.206 1.329 S24 A9Q 29 A9Q H1 H1 H 0 1 N N N 17.011 63.941 44.395 -1.461 2.140 -1.801 H1 A9Q 30 A9Q H2 H2 H 0 1 N N N 18.659 66.529 39.983 3.078 0.129 -2.689 H2 A9Q 31 A9Q H3 H3 H 0 1 N N N 18.421 68.285 40.274 3.377 -1.547 -2.171 H3 A9Q 32 A9Q H4 H4 H 0 1 N N N 16.894 65.579 42.310 0.654 0.689 -2.730 H4 A9Q 33 A9Q H5 H5 H 0 1 N N N 18.595 65.003 42.309 1.025 1.258 -1.105 H5 A9Q 34 A9Q H6 H6 H 0 1 N N N 16.020 67.794 42.202 3.803 1.949 -1.375 H6 A9Q 35 A9Q H7 H7 H 0 1 N N N 18.915 67.878 46.719 -2.726 -2.269 0.030 H7 A9Q 36 A9Q H8 H8 H 0 1 N N N 14.504 66.159 37.766 5.172 -1.165 2.195 H8 A9Q 37 A9Q H9 H9 H 0 1 N N N 12.844 66.727 39.513 5.768 1.219 2.349 H9 A9Q 38 A9Q H10 H10 H 0 1 N N N 11.517 67.428 42.677 6.091 4.530 1.673 H10 A9Q 39 A9Q H11 H11 H 0 1 N N N 11.686 67.492 40.890 5.320 3.243 2.631 H11 A9Q 40 A9Q H12 H12 H 0 1 N N N 12.159 66.008 41.785 6.841 2.918 1.765 H12 A9Q 41 A9Q H13 H13 H 0 1 N N N 17.654 66.518 36.040 3.916 -4.130 1.121 H13 A9Q 42 A9Q H14 H14 H 0 1 N N N 15.895 66.365 36.372 5.335 -3.087 1.378 H14 A9Q 43 A9Q H15 H15 H 0 1 N N N 16.742 67.912 36.713 3.818 -2.756 2.248 H15 A9Q 44 A9Q H16 H16 H 0 1 N N N 16.311 61.779 46.953 -4.399 3.850 -1.728 H16 A9Q 45 A9Q H17 H17 H 0 1 N N N 16.035 62.721 45.448 -2.779 3.583 -1.040 H17 A9Q 46 A9Q H18 H18 H 0 1 N N N 17.697 62.202 45.891 -3.154 3.009 -2.683 H18 A9Q 47 A9Q H19 H19 H 0 1 N N N 14.930 66.513 50.032 -5.643 1.856 2.103 H19 A9Q 48 A9Q H20 H20 H 0 1 N N N 15.189 65.979 48.511 -4.549 1.998 0.835 H20 A9Q 49 A9Q H21 H21 H 0 1 N N N 19.485 68.822 44.559 -0.422 -2.913 -0.257 H21 A9Q 50 # 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 A9Q C21 O19 SING N N 1 A9Q O19 C14 SING N N 2 A9Q C15 C14 DOUB Y N 3 A9Q C15 C16 SING Y N 4 A9Q C14 C12 SING Y N 5 A9Q C16 C17 DOUB Y N 6 A9Q C12 C11 SING N N 7 A9Q C12 C13 DOUB Y N 8 A9Q C11 N9 SING N N 9 A9Q C17 C13 SING Y N 10 A9Q C17 O18 SING N N 11 A9Q C20 O18 SING N N 12 A9Q N9 C10 SING N N 13 A9Q N9 C8 SING N N 14 A9Q O29 C8 DOUB N N 15 A9Q C10 C5 SING N N 16 A9Q C8 N7 SING N N 17 A9Q N7 C4 SING N N 18 A9Q C5 C4 DOUB Y N 19 A9Q C5 C6 SING Y N 20 A9Q C4 C3 SING Y N 21 A9Q C6 C1 DOUB Y N 22 A9Q C3 C2 DOUB Y N 23 A9Q C28 O22 SING N N 24 A9Q C1 C2 SING Y N 25 A9Q C1 O22 SING N N 26 A9Q C2 O23 SING N N 27 A9Q O23 S24 SING N N 28 A9Q O27 S24 DOUB N N 29 A9Q S24 N25 SING N N 30 A9Q S24 O26 DOUB N N 31 A9Q C6 H1 SING N N 32 A9Q C11 H2 SING N N 33 A9Q C11 H3 SING N N 34 A9Q C10 H4 SING N N 35 A9Q C10 H5 SING N N 36 A9Q C13 H6 SING N N 37 A9Q C3 H7 SING N N 38 A9Q C15 H8 SING N N 39 A9Q C16 H9 SING N N 40 A9Q C20 H10 SING N N 41 A9Q C20 H11 SING N N 42 A9Q C20 H12 SING N N 43 A9Q C21 H13 SING N N 44 A9Q C21 H14 SING N N 45 A9Q C21 H15 SING N N 46 A9Q C28 H16 SING N N 47 A9Q C28 H17 SING N N 48 A9Q C28 H18 SING N N 49 A9Q N25 H19 SING N N 50 A9Q N25 H20 SING N N 51 A9Q N7 H21 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 A9Q InChI InChI 1.03 "InChI=1S/C18H21N3O7S/c1-25-13-4-5-15(26-2)12(6-13)10-21-9-11-7-16(27-3)17(28-29(19,23)24)8-14(11)20-18(21)22/h4-8H,9-10H2,1-3H3,(H,20,22)(H2,19,23,24)" A9Q InChIKey InChI 1.03 WJGQGBUMUIXTOY-UHFFFAOYSA-N A9Q SMILES_CANONICAL CACTVS 3.385 "COc1ccc(OC)c(CN2Cc3cc(OC)c(O[S](N)(=O)=O)cc3NC2=O)c1" A9Q SMILES CACTVS 3.385 "COc1ccc(OC)c(CN2Cc3cc(OC)c(O[S](N)(=O)=O)cc3NC2=O)c1" A9Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)CN2Cc3cc(c(cc3NC2=O)OS(=O)(=O)N)OC)OC" A9Q SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)CN2Cc3cc(c(cc3NC2=O)OS(=O)(=O)N)OC)OC" # 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 A9Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxidanylidene-1,4-dihydroquinazolin-7-yl] sulfamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A9Q "Create component" 2017-08-18 EBI A9Q "Initial release" 2017-12-20 RCSB #