data_9KT # _chem_comp.id 9KT _chem_comp.name 1,4-dimethylquinoxaline-2,3-dione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-31 _chem_comp.pdbx_modified_date 2018-06-08 _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 190.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9KT _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 5O4T _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 9KT C2 C1 C 0 1 Y N N 7.038 -11.134 4.812 0.735 0.698 -0.002 C2 9KT 1 9KT C3 C2 C 0 1 Y N N 6.513 -10.398 5.871 1.943 1.387 -0.004 C3 9KT 2 9KT C4 C3 C 0 1 Y N N 7.319 -10.070 6.960 3.135 0.692 -0.001 C4 9KT 3 9KT C5 C4 C 0 1 Y N N 8.648 -10.482 6.985 3.135 -0.692 0.002 C5 9KT 4 9KT C6 C5 C 0 1 Y N N 9.172 -11.217 5.927 1.943 -1.387 0.003 C6 9KT 5 9KT C7 C6 C 0 1 Y N N 8.365 -11.546 4.841 0.735 -0.698 0.002 C7 9KT 6 9KT C10 C7 C 0 1 N N N 10.273 -12.693 3.822 -0.447 -2.871 -0.003 C10 9KT 7 9KT C1 C8 C 0 1 N N N 4.844 -11.011 3.744 -0.447 2.871 -0.004 C1 9KT 8 9KT C8 C9 C 0 1 N N N 8.077 -12.560 2.770 -1.639 -0.746 0.001 C8 9KT 9 9KT C9 C10 C 0 1 N N N 6.755 -12.157 2.741 -1.639 0.746 0.007 C9 9KT 10 9KT N1 N1 N 0 1 N N N 6.258 -11.450 3.764 -0.463 1.406 0.001 N1 9KT 11 9KT N2 N2 N 0 1 N N N 8.859 -12.250 3.816 -0.463 -1.406 0.003 N2 9KT 12 9KT O1 O1 O 0 1 N N N 8.537 -13.208 1.837 -2.687 -1.359 -0.007 O1 9KT 13 9KT O2 O2 O 0 1 N N N 6.045 -12.453 1.780 -2.687 1.359 0.004 O2 9KT 14 9KT H1 H1 H 0 1 N N N 5.481 -10.081 5.849 1.948 2.467 -0.007 H1 9KT 15 9KT H2 H2 H 0 1 N N N 6.913 -9.498 7.781 4.071 1.230 -0.002 H2 9KT 16 9KT H3 H3 H 0 1 N N N 9.274 -10.230 7.828 4.071 -1.230 0.004 H3 9KT 17 9KT H4 H4 H 0 1 N N N 10.205 -11.533 5.948 1.948 -2.467 0.005 H4 9KT 18 9KT H5 H5 H 0 1 N N N 10.760 -12.354 4.748 -1.471 -3.246 -0.009 H5 9KT 19 9KT H6 H6 H 0 1 N N N 10.313 -13.791 3.768 0.075 -3.225 -0.892 H6 9KT 20 9KT H7 H7 H 0 1 N N N 10.795 -12.263 2.954 0.066 -3.233 0.888 H7 9KT 21 9KT H8 H8 H 0 1 N N N 4.621 -10.448 4.662 -1.471 3.246 -0.001 H8 9KT 22 9KT H9 H9 H 0 1 N N N 4.672 -10.368 2.868 0.074 3.231 0.883 H9 9KT 23 9KT H10 H10 H 0 1 N N N 4.188 -11.892 3.686 0.067 3.226 -0.897 H10 9KT 24 # 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 9KT O2 C9 DOUB N N 1 9KT O1 C8 DOUB N N 2 9KT C9 C8 SING N N 3 9KT C9 N1 SING N N 4 9KT C8 N2 SING N N 5 9KT C1 N1 SING N N 6 9KT N1 C2 SING N N 7 9KT N2 C10 SING N N 8 9KT N2 C7 SING N N 9 9KT C2 C7 DOUB Y N 10 9KT C2 C3 SING Y N 11 9KT C7 C6 SING Y N 12 9KT C3 C4 DOUB Y N 13 9KT C6 C5 DOUB Y N 14 9KT C4 C5 SING Y N 15 9KT C3 H1 SING N N 16 9KT C4 H2 SING N N 17 9KT C5 H3 SING N N 18 9KT C6 H4 SING N N 19 9KT C10 H5 SING N N 20 9KT C10 H6 SING N N 21 9KT C10 H7 SING N N 22 9KT C1 H8 SING N N 23 9KT C1 H9 SING N N 24 9KT C1 H10 SING N N 25 # 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 9KT InChI InChI 1.03 "InChI=1S/C10H10N2O2/c1-11-7-5-3-4-6-8(7)12(2)10(14)9(11)13/h3-6H,1-2H3" 9KT InChIKey InChI 1.03 MXWJILNOXSNALO-UHFFFAOYSA-N 9KT SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C(=O)N(C)c2ccccc12" 9KT SMILES CACTVS 3.385 "CN1C(=O)C(=O)N(C)c2ccccc12" 9KT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2ccccc2N(C(=O)C1=O)C" 9KT SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2ccccc2N(C(=O)C1=O)C" # 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 9KT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1,4-dimethylquinoxaline-2,3-dione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9KT "Create component" 2017-05-31 EBI 9KT "Initial release" 2018-06-13 RCSB #