data_QDE # _chem_comp.id QDE _chem_comp.name "~{N}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 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 2020-06-26 _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 392.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QDE _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 6ZAC _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 QDE N1 N1 N 0 1 N N N -10.594 -30.780 21.335 3.399 0.800 0.733 N1 QDE 1 QDE N3 N2 N 0 1 N N N -5.838 -34.549 23.261 -4.400 2.385 0.642 N3 QDE 2 QDE C4 C1 C 0 1 Y N N -9.467 -30.176 23.432 1.377 -0.374 0.105 C4 QDE 3 QDE C5 C2 C 0 1 Y N N -10.622 -30.299 22.669 2.252 0.692 -0.062 C5 QDE 4 QDE C6 C3 C 0 1 N N N -8.051 -31.647 21.041 4.845 -1.267 -0.347 C6 QDE 5 QDE C7 C4 C 0 1 N N N -8.102 -28.274 26.068 -0.279 -2.873 -0.940 C7 QDE 6 QDE C8 C5 C 0 1 N N N -6.991 -28.328 27.071 -1.462 -3.499 -1.693 C8 QDE 7 QDE C10 C6 C 0 1 Y N N -4.929 -30.975 25.794 -4.212 -2.056 0.211 C10 QDE 8 QDE C13 C7 C 0 1 N N N -6.604 -34.127 24.443 -3.929 1.425 1.649 C13 QDE 9 QDE C15 C8 C 0 1 N N N -6.371 -35.805 22.727 -4.978 3.576 1.278 C15 QDE 10 QDE C17 C9 C 0 1 Y N N -7.298 -30.532 25.462 -1.962 -1.281 -0.105 C17 QDE 11 QDE O2 O1 O 0 1 N N N -10.060 -33.166 21.628 5.283 -0.076 2.000 O2 QDE 12 QDE S S1 S 0 1 N N N -9.734 -32.049 20.796 4.214 -0.564 1.201 S QDE 13 QDE O1 O2 O 0 1 N N N -9.981 -32.138 19.391 3.208 -1.400 1.755 O1 QDE 14 QDE C1 C10 C 0 1 Y N N -11.848 -29.937 23.258 1.972 1.653 -1.034 C1 QDE 15 QDE O O3 O 0 1 N N N -12.928 -30.101 22.462 2.820 2.700 -1.208 O QDE 16 QDE C C11 C 0 1 N N N -14.192 -29.655 22.958 2.478 3.650 -2.218 C QDE 17 QDE C3 C12 C 0 1 Y N N -9.564 -29.726 24.748 0.249 -0.438 -0.709 C3 QDE 18 QDE C2 C13 C 0 1 Y N N -10.826 -29.380 25.228 0.036 0.559 -1.650 C2 QDE 19 QDE N N3 N 0 1 Y N N -11.954 -29.476 24.500 0.891 1.555 -1.787 N QDE 20 QDE N2 N4 N 0 1 N N N -8.388 -29.637 25.581 -0.658 -1.496 -0.581 N2 QDE 21 QDE C9 C14 C 0 1 Y N N -6.027 -30.122 25.901 -2.925 -2.275 -0.257 C9 QDE 22 QDE O3 O4 O 0 1 N N N -5.813 -28.904 26.493 -2.617 -3.457 -0.852 O3 QDE 23 QDE C16 C15 C 0 1 Y N N -7.450 -31.822 24.959 -2.287 -0.083 0.513 C16 QDE 24 QDE C12 C16 C 0 1 Y N N -6.365 -32.691 24.855 -3.573 0.125 0.977 C12 QDE 25 QDE C11 C17 C 0 1 Y N N -5.103 -32.244 25.259 -4.532 -0.860 0.825 C11 QDE 26 QDE C14 C18 C 0 1 N N N -5.836 -33.537 22.211 -3.318 2.753 -0.281 C14 QDE 27 QDE H1 H1 H 0 1 N N N -10.290 -30.004 20.783 3.719 1.674 1.007 H1 QDE 28 QDE H3 H3 H 0 1 N N N -8.505 -30.426 23.010 1.569 -1.136 0.846 H3 QDE 29 QDE H4 H4 H 0 1 N N N -7.844 -31.575 22.119 5.503 -0.546 -0.832 H4 QDE 30 QDE H5 H5 H 0 1 N N N -7.419 -32.431 20.598 5.402 -2.179 -0.131 H5 QDE 31 QDE H6 H6 H 0 1 N N N -7.831 -30.683 20.560 4.010 -1.499 -1.008 H6 QDE 32 QDE H7 H7 H 0 1 N N N -7.803 -27.637 25.222 -0.071 -3.447 -0.037 H7 QDE 33 QDE H8 H8 H 0 1 N N N -9.003 -27.856 26.541 0.602 -2.860 -1.581 H8 QDE 34 QDE H9 H9 H 0 1 N N N -6.763 -27.308 27.413 -1.654 -2.934 -2.605 H9 QDE 35 QDE H10 H10 H 0 1 N N N -7.308 -28.940 27.928 -1.228 -4.533 -1.946 H10 QDE 36 QDE H11 H11 H 0 1 N N N -3.953 -30.651 26.124 -4.966 -2.821 0.094 H11 QDE 37 QDE H12 H12 H 0 1 N N N -7.675 -34.249 24.222 -3.049 1.828 2.151 H12 QDE 38 QDE H13 H13 H 0 1 N N N -6.327 -34.778 25.285 -4.717 1.252 2.382 H13 QDE 39 QDE H14 H14 H 0 1 N N N -6.373 -36.569 23.518 -4.221 4.061 1.896 H14 QDE 40 QDE H15 H15 H 0 1 N N N -7.399 -35.645 22.370 -5.319 4.269 0.510 H15 QDE 41 QDE H16 H16 H 0 1 N N N -5.741 -36.144 21.891 -5.822 3.281 1.902 H16 QDE 42 QDE H17 H17 H 0 1 N N N -14.971 -29.852 22.207 2.428 3.150 -3.186 H17 QDE 43 QDE H18 H18 H 0 1 N N N -14.432 -30.194 23.886 1.509 4.093 -1.988 H18 QDE 44 QDE H19 H19 H 0 1 N N N -14.145 -28.575 23.163 3.236 4.433 -2.253 H19 QDE 45 QDE H20 H20 H 0 1 N N N -10.903 -29.014 26.241 -0.836 0.515 -2.285 H20 QDE 46 QDE H21 H21 H 0 1 N N N -8.428 -32.155 24.643 -1.538 0.685 0.632 H21 QDE 47 QDE H22 H22 H 0 1 N N N -4.249 -32.897 25.153 -5.535 -0.693 1.187 H22 QDE 48 QDE H23 H23 H 0 1 N N N -5.436 -32.594 22.611 -2.956 1.861 -0.791 H23 QDE 49 QDE H24 H24 H 0 1 N N N -5.207 -33.877 21.375 -3.694 3.464 -1.017 H24 QDE 50 QDE H25 H25 H 0 1 N N N -6.864 -33.377 21.854 -2.502 3.208 0.280 H25 QDE 51 # # 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 QDE O1 S DOUB N N 1 QDE S C6 SING N N 2 QDE S N1 SING N N 3 QDE S O2 DOUB N N 4 QDE N1 C5 SING N N 5 QDE C14 N3 SING N N 6 QDE O C SING N N 7 QDE O C1 SING N N 8 QDE C5 C1 DOUB Y N 9 QDE C5 C4 SING Y N 10 QDE C15 N3 SING N N 11 QDE C1 N SING Y N 12 QDE N3 C13 SING N N 13 QDE C4 C3 DOUB Y N 14 QDE C13 C12 SING N N 15 QDE N C2 DOUB Y N 16 QDE C3 C2 SING Y N 17 QDE C3 N2 SING N N 18 QDE C12 C16 DOUB Y N 19 QDE C12 C11 SING Y N 20 QDE C16 C17 SING Y N 21 QDE C11 C10 DOUB Y N 22 QDE C17 N2 SING N N 23 QDE C17 C9 DOUB Y N 24 QDE N2 C7 SING N N 25 QDE C10 C9 SING Y N 26 QDE C9 O3 SING N N 27 QDE C7 C8 SING N N 28 QDE O3 C8 SING N N 29 QDE N1 H1 SING N N 30 QDE C4 H3 SING N N 31 QDE C6 H4 SING N N 32 QDE C6 H5 SING N N 33 QDE C6 H6 SING N N 34 QDE C7 H7 SING N N 35 QDE C7 H8 SING N N 36 QDE C8 H9 SING N N 37 QDE C8 H10 SING N N 38 QDE C10 H11 SING N N 39 QDE C13 H12 SING N N 40 QDE C13 H13 SING N N 41 QDE C15 H14 SING N N 42 QDE C15 H15 SING N N 43 QDE C15 H16 SING N N 44 QDE C H17 SING N N 45 QDE C H18 SING N N 46 QDE C H19 SING N N 47 QDE C2 H20 SING N N 48 QDE C16 H21 SING N N 49 QDE C11 H22 SING N N 50 QDE C14 H23 SING N N 51 QDE C14 H24 SING N N 52 QDE C14 H25 SING N N 53 # # 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 QDE InChI InChI 1.03 "InChI=1S/C18H24N4O4S/c1-21(2)12-13-5-6-17-16(9-13)22(7-8-26-17)14-10-15(20-27(4,23)24)18(25-3)19-11-14/h5-6,9-11,20H,7-8,12H2,1-4H3" QDE InChIKey InChI 1.03 SAHCNYAOSGATSF-UHFFFAOYSA-N QDE SMILES_CANONICAL CACTVS 3.385 "COc1ncc(cc1N[S](C)(=O)=O)N2CCOc3ccc(CN(C)C)cc23" QDE SMILES CACTVS 3.385 "COc1ncc(cc1N[S](C)(=O)=O)N2CCOc3ccc(CN(C)C)cc23" QDE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1ccc2c(c1)N(CCO2)c3cc(c(nc3)OC)NS(=O)(=O)C" QDE SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1ccc2c(c1)N(CCO2)c3cc(c(nc3)OC)NS(=O)(=O)C" # _pdbx_chem_comp_identifier.comp_id QDE _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 "~{N}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QDE "Create component" 2020-06-08 PDBE QDE "Initial release" 2020-07-01 RCSB ##