data_QD2 # _chem_comp.id QD2 _chem_comp.name "4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 N5 O5 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 2020-07-10 _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 475.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QD2 _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 6ZAA _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 QD2 N1 N1 N 0 1 Y N N -10.801 -29.526 23.899 2.707 0.387 -2.009 N1 QD2 1 QD2 N3 N2 N 0 1 N N N -4.127 -34.337 23.839 -4.196 -0.488 -0.153 N3 QD2 2 QD2 C4 C1 C 0 1 Y N N -9.728 -29.324 24.676 2.135 -0.742 -1.636 C4 QD2 3 QD2 C5 C2 C 0 1 Y N N -10.608 -29.971 22.669 3.370 1.146 -1.153 C5 QD2 4 QD2 C6 C3 C 0 1 N N N -12.957 -30.079 22.453 3.785 2.625 -2.966 C6 QD2 5 QD2 C7 C4 C 0 1 N N N -7.115 -27.960 25.554 2.406 -3.535 0.489 C7 QD2 6 QD2 C8 C5 C 0 1 N N N -6.262 -27.977 26.783 1.778 -4.786 -0.141 C8 QD2 7 QD2 C10 C6 C 0 1 Y N N -3.982 -30.638 26.020 -1.747 -3.920 0.171 C10 QD2 8 QD2 C13 C7 C 0 1 Y N N -6.260 -31.480 24.623 -0.599 -1.393 -0.034 C13 QD2 9 QD2 C15 C8 C 0 1 N N N -5.244 -33.610 23.970 -2.856 -0.347 -0.150 C15 QD2 10 QD2 C17 C9 C 0 1 N N N -3.357 -36.612 24.290 -5.278 1.298 1.125 C17 QD2 11 QD2 C20 C10 C 0 1 N N N -3.349 -37.196 21.456 -7.324 1.512 -0.914 C20 QD2 12 QD2 C21 C11 C 0 1 N N N -3.575 -35.753 21.919 -6.409 0.287 -0.857 C21 QD2 13 QD2 O4 O1 O 0 1 N N N -6.319 -33.989 23.520 -2.361 0.760 -0.240 O4 QD2 14 QD2 C16 C12 C 0 1 N N N -4.146 -35.710 23.338 -5.056 0.693 -0.265 C16 QD2 15 QD2 N4 N3 N 0 1 N N N -2.481 -37.917 22.386 -7.505 2.054 0.440 N4 QD2 16 QD2 C19 C13 C 0 1 N N N -2.158 -39.247 21.875 -8.487 3.147 0.443 C19 QD2 17 QD2 C18 C14 C 0 1 N N N -3.143 -38.007 23.685 -6.225 2.494 1.010 C18 QD2 18 QD2 C12 C15 C 0 1 Y N N -5.146 -32.312 24.707 -1.989 -1.536 -0.038 C12 QD2 19 QD2 C11 C16 C 0 1 Y N N -4.018 -31.886 25.421 -2.555 -2.809 0.065 C11 QD2 20 QD2 C14 C17 C 0 1 Y N N -6.234 -30.222 25.216 0.206 -2.512 0.071 C14 QD2 21 QD2 C9 C18 C 0 1 Y N N -5.087 -29.810 25.907 -0.364 -3.781 0.176 C9 QD2 22 QD2 O3 O2 O 0 1 N N N -4.994 -28.574 26.494 0.418 -4.885 0.290 O3 QD2 23 QD2 N2 N4 N 0 1 N N N -7.331 -29.340 25.138 1.603 -2.374 0.068 N2 QD2 24 QD2 C3 C19 C 0 1 Y N N -8.424 -29.543 24.254 2.212 -1.175 -0.320 C3 QD2 25 QD2 C2 C20 C 0 1 Y N N -8.210 -29.989 22.951 2.904 -0.401 0.609 C2 QD2 26 QD2 O2 O3 O 0 1 N N N -11.660 -30.244 21.886 3.942 2.300 -1.584 O2 QD2 27 QD2 C1 C21 C 0 1 Y N N -9.315 -30.217 22.146 3.489 0.777 0.180 C1 QD2 28 QD2 S S1 S 0 1 N N N -9.010 -30.852 20.514 4.375 1.797 1.311 S QD2 29 QD2 O O4 O 0 1 N N N -7.650 -30.555 20.186 3.893 3.120 1.121 O QD2 30 QD2 O1 O5 O 0 1 N N N -10.057 -30.375 19.665 4.339 1.130 2.566 O1 QD2 31 QD2 N N5 N 0 1 N N N -9.105 -32.466 20.566 5.959 1.802 0.830 N QD2 32 QD2 C C22 C 0 1 N N N -10.250 -33.113 21.195 6.332 2.396 -0.457 C QD2 33 QD2 H1 H1 H 0 1 N N N -3.251 -33.927 24.092 -4.591 -1.370 -0.082 H1 QD2 34 QD2 H2 H2 H 0 1 N N N -9.886 -28.972 25.685 1.600 -1.336 -2.364 H2 QD2 35 QD2 H3 H3 H 0 1 N N N -13.721 -30.336 21.704 2.724 2.720 -3.199 H3 QD2 36 QD2 H4 H4 H 0 1 N N N -13.062 -30.740 23.326 4.288 3.569 -3.177 H4 QD2 37 QD2 H5 H5 H 0 1 N N N -13.089 -29.033 22.767 4.222 1.836 -3.578 H5 QD2 38 QD2 H6 H6 H 0 1 N N N -6.605 -27.404 24.753 2.392 -3.620 1.575 H6 QD2 39 QD2 H7 H7 H 0 1 N N N -8.080 -27.481 25.776 3.433 -3.421 0.140 H7 QD2 40 QD2 H8 H8 H 0 1 N N N -6.107 -26.946 27.133 1.812 -4.705 -1.227 H8 QD2 41 QD2 H9 H9 H 0 1 N N N -6.767 -28.558 27.568 2.329 -5.671 0.177 H9 QD2 42 QD2 H10 H10 H 0 1 N N N -3.108 -30.316 26.566 -2.189 -4.902 0.250 H10 QD2 43 QD2 H11 H11 H 0 1 N N N -7.143 -31.811 24.098 -0.155 -0.412 -0.115 H11 QD2 44 QD2 H12 H12 H 0 1 N N N -2.377 -36.153 24.489 -5.716 0.548 1.782 H12 QD2 45 QD2 H13 H13 H 0 1 N N N -3.914 -36.712 25.233 -4.323 1.628 1.534 H13 QD2 46 QD2 H14 H14 H 0 1 N N N -4.319 -37.711 21.398 -6.873 2.272 -1.552 H14 QD2 47 QD2 H15 H15 H 0 1 N N N -2.879 -37.185 20.461 -8.292 1.223 -1.322 H15 QD2 48 QD2 H16 H16 H 0 1 N N N -2.615 -35.216 21.902 -6.865 -0.479 -0.230 H16 QD2 49 QD2 H17 H17 H 0 1 N N N -4.281 -35.263 21.233 -6.262 -0.106 -1.863 H17 QD2 50 QD2 H18 H18 H 0 1 N N N -5.185 -36.069 23.304 -4.582 1.431 -0.912 H18 QD2 51 QD2 H20 H20 H 0 1 N N N -1.506 -39.767 22.592 -9.446 2.773 0.084 H20 QD2 52 QD2 H21 H21 H 0 1 N N N -3.085 -39.823 21.739 -8.601 3.530 1.457 H21 QD2 53 QD2 H22 H22 H 0 1 N N N -1.640 -39.153 20.909 -8.142 3.947 -0.211 H22 QD2 54 QD2 H23 H23 H 0 1 N N N -4.119 -38.498 23.558 -6.395 2.918 2.000 H23 QD2 55 QD2 H24 H24 H 0 1 N N N -2.519 -38.603 24.367 -5.780 3.250 0.363 H24 QD2 56 QD2 H25 H25 H 0 1 N N N -3.164 -32.541 25.505 -3.629 -2.923 0.062 H25 QD2 57 QD2 H26 H26 H 0 1 N N N -7.210 -30.153 22.578 2.980 -0.712 1.641 H26 QD2 58 QD2 H27 H27 H 0 1 N N N -9.077 -32.787 19.619 6.641 1.412 1.399 H27 QD2 59 QD2 H28 H28 H 0 1 N N N -10.135 -34.205 21.132 7.409 2.306 -0.600 H28 QD2 60 QD2 H29 H29 H 0 1 N N N -10.307 -32.811 22.251 5.814 1.874 -1.261 H29 QD2 61 QD2 H30 H30 H 0 1 N N N -11.172 -32.811 20.677 6.050 3.449 -0.466 H30 QD2 62 # # 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 QD2 O1 S DOUB N N 1 QD2 O S DOUB N N 2 QD2 S N SING N N 3 QD2 S C1 SING N N 4 QD2 N C SING N N 5 QD2 C20 C21 SING N N 6 QD2 C20 N4 SING N N 7 QD2 C19 N4 SING N N 8 QD2 O2 C6 SING N N 9 QD2 O2 C5 SING N N 10 QD2 C21 C16 SING N N 11 QD2 C1 C5 DOUB Y N 12 QD2 C1 C2 SING Y N 13 QD2 N4 C18 SING N N 14 QD2 C5 N1 SING Y N 15 QD2 C2 C3 DOUB Y N 16 QD2 C16 N3 SING N N 17 QD2 C16 C17 SING N N 18 QD2 O4 C15 DOUB N N 19 QD2 C18 C17 SING N N 20 QD2 N3 C15 SING N N 21 QD2 N1 C4 DOUB Y N 22 QD2 C15 C12 SING N N 23 QD2 C3 C4 SING Y N 24 QD2 C3 N2 SING N N 25 QD2 C13 C12 DOUB Y N 26 QD2 C13 C14 SING Y N 27 QD2 C12 C11 SING Y N 28 QD2 N2 C14 SING N N 29 QD2 N2 C7 SING N N 30 QD2 C14 C9 DOUB Y N 31 QD2 C11 C10 DOUB Y N 32 QD2 C7 C8 SING N N 33 QD2 C9 C10 SING Y N 34 QD2 C9 O3 SING N N 35 QD2 O3 C8 SING N N 36 QD2 N3 H1 SING N N 37 QD2 C4 H2 SING N N 38 QD2 C6 H3 SING N N 39 QD2 C6 H4 SING N N 40 QD2 C6 H5 SING N N 41 QD2 C7 H6 SING N N 42 QD2 C7 H7 SING N N 43 QD2 C8 H8 SING N N 44 QD2 C8 H9 SING N N 45 QD2 C10 H10 SING N N 46 QD2 C13 H11 SING N N 47 QD2 C17 H12 SING N N 48 QD2 C17 H13 SING N N 49 QD2 C20 H14 SING N N 50 QD2 C20 H15 SING N N 51 QD2 C21 H16 SING N N 52 QD2 C21 H17 SING N N 53 QD2 C16 H18 SING N N 54 QD2 C19 H20 SING N N 55 QD2 C19 H21 SING N N 56 QD2 C19 H22 SING N N 57 QD2 C18 H23 SING N N 58 QD2 C18 H24 SING N N 59 QD2 C11 H25 SING N N 60 QD2 C2 H26 SING N N 61 QD2 N H27 SING N N 62 QD2 C H28 SING N N 63 QD2 C H29 SING N N 64 QD2 C H30 SING N N 65 # # 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 QD2 InChI InChI 1.03 "InChI=1S/C22H29N5O5S/c1-23-33(29,30)20-13-17(14-24-22(20)31-3)27-10-11-32-19-5-4-15(12-18(19)27)21(28)25-16-6-8-26(2)9-7-16/h4-5,12-14,16,23H,6-11H2,1-3H3,(H,25,28)" QD2 InChIKey InChI 1.03 NNWATAZUOWDGHZ-UHFFFAOYSA-N QD2 SMILES_CANONICAL CACTVS 3.385 "CN[S](=O)(=O)c1cc(cnc1OC)N2CCOc3ccc(cc23)C(=O)NC4CCN(C)CC4" QD2 SMILES CACTVS 3.385 "CN[S](=O)(=O)c1cc(cnc1OC)N2CCOc3ccc(cc23)C(=O)NC4CCN(C)CC4" QD2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNS(=O)(=O)c1cc(cnc1OC)N2CCOc3c2cc(cc3)C(=O)NC4CCN(CC4)C" QD2 SMILES "OpenEye OEToolkits" 2.0.7 "CNS(=O)(=O)c1cc(cnc1OC)N2CCOc3c2cc(cc3)C(=O)NC4CCN(CC4)C" # _pdbx_chem_comp_identifier.comp_id QD2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QD2 "Create component" 2020-06-08 PDBE QD2 "Initial release" 2020-07-15 RCSB ##