data_DD8 # _chem_comp.id DD8 _chem_comp.name "3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-12 _chem_comp.pdbx_modified_date 2018-06-15 _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 360.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DD8 _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 6FH5 _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 DD8 C1 C1 C 0 1 N N N -19.867 17.354 30.965 5.044 1.548 -0.002 C1 DD8 1 DD8 C3 C2 C 0 1 N N N -22.202 17.806 31.762 3.295 -0.245 0.025 C3 DD8 2 DD8 O4 O1 O 0 1 N N N -21.963 18.896 32.267 4.056 -1.195 0.036 O4 DD8 3 DD8 C7 C3 C 0 1 N N N -24.842 17.745 33.738 1.387 -2.324 -1.274 C7 DD8 4 DD8 C8 C4 C 0 1 N N N -26.290 18.117 34.081 0.627 -3.652 -1.219 C8 DD8 5 DD8 C10 C5 C 0 1 N N N -26.574 19.405 32.012 0.849 -3.766 1.167 C10 DD8 6 DD8 C11 C6 C 0 1 N N N -25.168 19.023 31.518 1.618 -2.443 1.207 C11 DD8 7 DD8 C12 C7 C 0 1 Y N N -23.274 15.989 31.046 1.436 0.956 0.009 C12 DD8 8 DD8 C13 C8 C 0 1 Y N N -21.927 15.883 30.672 2.516 1.833 -0.001 C13 DD8 9 DD8 C14 C9 C 0 1 Y N N -21.505 14.790 29.898 2.284 3.207 -0.016 C14 DD8 10 DD8 C16 C10 C 0 1 Y N N -23.642 13.864 29.874 -0.015 2.909 -0.013 C16 DD8 11 DD8 C19 C11 C 0 1 Y N N -26.367 13.889 30.595 -2.258 1.257 0.004 C19 DD8 12 DD8 C20 C12 C 0 1 Y N N -25.538 14.938 30.990 -1.001 0.680 0.010 C20 DD8 13 DD8 C21 C13 C 0 1 Y N N -24.164 14.944 30.655 0.134 1.500 0.001 C21 DD8 14 DD8 C22 C14 C 0 1 Y N N -27.791 13.845 31.041 -3.466 0.395 0.014 C22 DD8 15 DD8 C24 C15 C 0 1 Y N N -29.453 14.058 32.796 -5.838 0.114 0.018 C24 DD8 16 DD8 N26 N1 N 0 1 Y N N -30.088 13.364 30.621 -4.416 -1.759 0.044 N26 DD8 17 DD8 C27 C16 C 0 1 Y N N -28.831 13.432 30.193 -3.344 -0.993 0.035 C27 DD8 18 DD8 N2 N2 N 0 1 N N N -21.285 17.024 31.150 3.667 1.049 0.007 N2 DD8 19 DD8 N5 N3 N 0 1 N N N -23.414 17.197 31.721 1.950 -0.326 0.023 N5 DD8 20 DD8 C6 C17 C 0 1 N N N -24.701 17.729 32.212 1.166 -1.563 0.037 C6 DD8 21 DD8 O9 O2 O 0 1 N N N -26.622 19.365 33.449 1.073 -4.408 -0.090 O9 DD8 22 DD8 N15 N4 N 0 1 Y N N -22.344 13.843 29.529 1.066 3.697 -0.022 N15 DD8 23 DD8 C17 C18 C 0 1 Y N N -24.511 12.822 29.472 -1.308 3.464 -0.018 C17 DD8 24 DD8 C18 C19 C 0 1 Y N N -25.827 12.832 29.833 -2.398 2.654 -0.009 C18 DD8 25 DD8 C23 C20 C 0 1 Y N N -28.121 14.133 32.385 -4.743 0.962 0.008 C23 DD8 26 DD8 C25 C21 C 0 1 Y N N -30.417 13.658 31.875 -5.634 -1.253 0.033 C25 DD8 27 DD8 H1 H1 H 0 1 N N N -19.647 18.315 31.452 5.388 1.684 1.024 H1 DD8 28 DD8 H2 H2 H 0 1 N N N -19.246 16.565 31.414 5.688 0.827 -0.507 H2 DD8 29 DD8 H3 H3 H 0 1 N N N -19.645 17.428 29.890 5.083 2.501 -0.528 H3 DD8 30 DD8 H4 H4 H 0 1 N N N -24.607 16.750 34.144 2.451 -2.519 -1.408 H4 DD8 31 DD8 H5 H5 H 0 1 N N N -24.155 18.488 34.168 1.018 -1.728 -2.109 H5 DD8 32 DD8 H6 H6 H 0 1 N N N -26.395 18.218 35.171 -0.441 -3.456 -1.125 H6 DD8 33 DD8 H7 H7 H 0 1 N N N -26.967 17.330 33.718 0.815 -4.217 -2.132 H7 DD8 34 DD8 H8 H8 H 0 1 N N N -26.817 20.421 31.668 1.197 -4.413 1.972 H8 DD8 35 DD8 H9 H9 H 0 1 N N N -27.308 18.695 31.604 -0.216 -3.572 1.291 H9 DD8 36 DD8 H10 H10 H 0 1 N N N -25.195 18.864 30.430 1.413 -1.931 2.147 H10 DD8 37 DD8 H11 H11 H 0 1 N N N -24.466 19.836 31.753 2.687 -2.640 1.123 H11 DD8 38 DD8 H12 H12 H 0 1 N N N -20.470 14.724 29.598 3.125 3.885 -0.024 H12 DD8 39 DD8 H13 H13 H 0 1 N N N -25.951 15.757 31.560 -0.896 -0.395 0.022 H13 DD8 40 DD8 H14 H14 H 0 1 N N N -29.730 14.306 33.810 -6.840 0.517 0.014 H14 DD8 41 DD8 H15 H15 H 0 1 N N N -28.605 13.164 29.171 -2.363 -1.444 0.044 H15 DD8 42 DD8 H16 H16 H 0 1 N N N -25.442 16.982 31.891 0.108 -1.325 0.147 H16 DD8 43 DD8 H17 H17 H 0 1 N N N -24.128 12.009 28.872 -1.434 4.536 -0.027 H17 DD8 44 DD8 H18 H18 H 0 1 N N N -26.466 12.016 29.530 -3.386 3.090 -0.012 H18 DD8 45 DD8 H19 H19 H 0 1 N N N -27.349 14.409 33.088 -4.873 2.034 -0.003 H19 DD8 46 DD8 H20 H20 H 0 1 N N N -31.449 13.585 32.184 -6.485 -1.917 0.041 H20 DD8 47 # 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 DD8 C17 C18 DOUB Y N 1 DD8 C17 C16 SING Y N 2 DD8 N15 C16 DOUB Y N 3 DD8 N15 C14 SING Y N 4 DD8 C18 C19 SING Y N 5 DD8 C16 C21 SING Y N 6 DD8 C14 C13 DOUB Y N 7 DD8 C27 N26 DOUB Y N 8 DD8 C27 C22 SING Y N 9 DD8 C19 C20 DOUB Y N 10 DD8 C19 C22 SING N N 11 DD8 N26 C25 SING Y N 12 DD8 C21 C20 SING Y N 13 DD8 C21 C12 DOUB Y N 14 DD8 C13 C12 SING Y N 15 DD8 C13 N2 SING N N 16 DD8 C1 N2 SING N N 17 DD8 C22 C23 DOUB Y N 18 DD8 C12 N5 SING N N 19 DD8 N2 C3 SING N N 20 DD8 C11 C10 SING N N 21 DD8 C11 C6 SING N N 22 DD8 N5 C3 SING N N 23 DD8 N5 C6 SING N N 24 DD8 C3 O4 DOUB N N 25 DD8 C25 C24 DOUB Y N 26 DD8 C10 O9 SING N N 27 DD8 C6 C7 SING N N 28 DD8 C23 C24 SING Y N 29 DD8 O9 C8 SING N N 30 DD8 C7 C8 SING N N 31 DD8 C1 H1 SING N N 32 DD8 C1 H2 SING N N 33 DD8 C1 H3 SING N N 34 DD8 C7 H4 SING N N 35 DD8 C7 H5 SING N N 36 DD8 C8 H6 SING N N 37 DD8 C8 H7 SING N N 38 DD8 C10 H8 SING N N 39 DD8 C10 H9 SING N N 40 DD8 C11 H10 SING N N 41 DD8 C11 H11 SING N N 42 DD8 C14 H12 SING N N 43 DD8 C20 H13 SING N N 44 DD8 C24 H14 SING N N 45 DD8 C27 H15 SING N N 46 DD8 C6 H16 SING N N 47 DD8 C17 H17 SING N N 48 DD8 C18 H18 SING N N 49 DD8 C23 H19 SING N N 50 DD8 C25 H20 SING N N 51 # 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 DD8 InChI InChI 1.03 "InChI=1S/C21H20N4O2/c1-24-19-13-23-18-5-4-14(15-3-2-8-22-12-15)11-17(18)20(19)25(21(24)26)16-6-9-27-10-7-16/h2-5,8,11-13,16H,6-7,9-10H2,1H3" DD8 InChIKey InChI 1.03 QPTLAOOZWOLYLB-UHFFFAOYSA-N DD8 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C2CCOCC2)c3c1cnc4ccc(cc34)c5cccnc5" DD8 SMILES CACTVS 3.385 "CN1C(=O)N(C2CCOCC2)c3c1cnc4ccc(cc34)c5cccnc5" DD8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2cnc3ccc(cc3c2N(C1=O)C4CCOCC4)c5cccnc5" DD8 SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2cnc3ccc(cc3c2N(C1=O)C4CCOCC4)c5cccnc5" # 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 DD8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DD8 "Create component" 2018-01-12 EBI DD8 "Initial release" 2018-06-20 RCSB #