data_6E9 # _chem_comp.id 6E9 _chem_comp.name "N-(3-methoxyphenyl)-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-22 _chem_comp.pdbx_modified_date 2017-01-06 _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 361.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6E9 _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 5IV0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 6E9 N1 N1 N 0 1 N N N 18.746 -14.242 41.840 -4.229 1.690 -0.384 N1 6E9 1 6E9 C2 C1 C 0 1 Y N N 19.879 -12.417 34.235 4.024 -0.443 0.587 C2 6E9 2 6E9 C4 C2 C 0 1 Y N N 18.047 -12.401 38.158 -0.719 -0.526 -0.726 C4 6E9 3 6E9 C5 C3 C 0 1 Y N N 18.984 -13.424 38.303 -0.798 0.743 -1.272 C5 6E9 4 6E9 C6 C4 C 0 1 Y N N 19.218 -14.035 39.530 -1.961 1.478 -1.157 C6 6E9 5 6E9 C7 C5 C 0 1 Y N N 18.511 -13.644 40.649 -3.060 0.943 -0.495 C7 6E9 6 6E9 C8 C6 C 0 1 N N N 18.053 -13.858 42.928 -5.300 1.179 0.257 C8 6E9 7 6E9 C9 C7 C 0 1 N N N 17.046 -12.772 42.806 -5.217 -0.192 0.839 C9 6E9 8 6E9 C10 C8 C 0 1 Y N N 17.511 -12.552 40.514 -2.980 -0.338 0.055 C10 6E9 9 6E9 C11 C9 C 0 1 Y N N 17.310 -11.961 39.265 -1.803 -1.068 -0.065 C11 6E9 10 6E9 C12 C10 C 0 1 N N N 19.515 -9.824 36.709 1.499 -1.811 1.702 C12 6E9 11 6E9 C13 C11 C 0 1 Y N N 21.434 -12.128 36.042 2.353 1.188 0.014 C13 6E9 12 6E9 C14 C12 C 0 1 Y N N 22.390 -12.847 35.330 3.332 2.158 -0.078 C14 6E9 13 6E9 C15 C13 C 0 1 Y N N 22.098 -13.357 34.067 4.653 1.837 0.172 C15 6E9 14 6E9 O1 O1 O 0 1 N N N 16.799 -10.795 36.684 0.404 -2.823 -0.751 O1 6E9 15 6E9 S S1 S 0 1 N N N 17.852 -11.778 36.689 0.770 -1.456 -0.878 S 6E9 16 6E9 O4 O2 O 0 1 N N N 17.462 -12.838 35.809 1.454 -0.937 -2.010 O4 6E9 17 6E9 N N2 N 0 1 N N N 19.206 -11.173 36.258 1.707 -1.098 0.440 N 6E9 18 6E9 C3 C14 C 0 1 Y N N 20.166 -11.902 35.503 2.697 -0.117 0.347 C3 6E9 19 6E9 C1 C15 C 0 1 Y N N 20.834 -13.142 33.512 5.002 0.535 0.499 C1 6E9 20 6E9 O O3 O 0 1 N N N 20.487 -13.615 32.265 6.303 0.219 0.734 O 6E9 21 6E9 C C16 C 0 1 N N N 21.362 -14.398 31.454 7.257 1.276 0.627 C 6E9 22 6E9 O3 O4 O 0 1 N N N 18.259 -14.461 44.126 -6.321 1.829 0.360 O3 6E9 23 6E9 N2 N3 N 0 1 N N N 16.824 -12.167 41.612 -4.074 -0.895 0.713 N2 6E9 24 6E9 O2 O5 O 0 1 N N N 16.359 -12.398 43.918 -6.170 -0.670 1.420 O2 6E9 25 6E9 H1 H1 H 0 1 N N N 19.432 -14.966 41.911 -4.273 2.581 -0.766 H1 6E9 26 6E9 H2 H2 H 0 1 N N N 18.902 -12.252 33.805 4.294 -1.457 0.846 H2 6E9 27 6E9 H3 H3 H 0 1 N N N 19.543 -13.751 37.439 0.054 1.161 -1.787 H3 6E9 28 6E9 H4 H4 H 0 1 N N N 19.956 -14.819 39.608 -2.018 2.469 -1.584 H4 6E9 29 6E9 H5 H5 H 0 1 N N N 16.588 -11.166 39.153 -1.737 -2.059 0.359 H5 6E9 30 6E9 H6 H6 H 0 1 N N N 18.661 -9.421 37.273 2.128 -2.701 1.725 H6 6E9 31 6E9 H7 H7 H 0 1 N N N 20.404 -9.849 37.357 1.762 -1.160 2.536 H7 6E9 32 6E9 H8 H8 H 0 1 N N N 19.714 -9.183 35.838 0.452 -2.104 1.786 H8 6E9 33 6E9 H9 H9 H 0 1 N N N 21.676 -11.741 37.021 1.321 1.443 -0.173 H9 6E9 34 6E9 H10 H10 H 0 1 N N N 23.367 -13.011 35.761 3.063 3.172 -0.337 H10 6E9 35 6E9 H11 H11 H 0 1 N N N 22.844 -13.915 33.520 5.416 2.598 0.099 H11 6E9 36 6E9 H12 H12 H 0 1 N N N 20.858 -14.652 30.510 7.233 1.686 -0.383 H12 6E9 37 6E9 H13 H13 H 0 1 N N N 22.275 -13.823 31.239 7.013 2.061 1.343 H13 6E9 38 6E9 H14 H14 H 0 1 N N N 21.628 -15.322 31.988 8.254 0.889 0.838 H14 6E9 39 6E9 H15 H15 H 0 1 N N N 16.149 -11.433 41.544 -4.008 -1.786 1.091 H15 6E9 40 # 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 6E9 C O SING N N 1 6E9 O C1 SING N N 2 6E9 C1 C15 DOUB Y N 3 6E9 C1 C2 SING Y N 4 6E9 C15 C14 SING Y N 5 6E9 C2 C3 DOUB Y N 6 6E9 C14 C13 DOUB Y N 7 6E9 C3 C13 SING Y N 8 6E9 C3 N SING N N 9 6E9 O4 S DOUB N N 10 6E9 N S SING N N 11 6E9 N C12 SING N N 12 6E9 O1 S DOUB N N 13 6E9 S C4 SING N N 14 6E9 C4 C5 DOUB Y N 15 6E9 C4 C11 SING Y N 16 6E9 C5 C6 SING Y N 17 6E9 C11 C10 DOUB Y N 18 6E9 C6 C7 DOUB Y N 19 6E9 C10 C7 SING Y N 20 6E9 C10 N2 SING N N 21 6E9 C7 N1 SING N N 22 6E9 N2 C9 SING N N 23 6E9 N1 C8 SING N N 24 6E9 C9 C8 SING N N 25 6E9 C9 O2 DOUB N N 26 6E9 C8 O3 DOUB N N 27 6E9 N1 H1 SING N N 28 6E9 C2 H2 SING N N 29 6E9 C5 H3 SING N N 30 6E9 C6 H4 SING N N 31 6E9 C11 H5 SING N N 32 6E9 C12 H6 SING N N 33 6E9 C12 H7 SING N N 34 6E9 C12 H8 SING N N 35 6E9 C13 H9 SING N N 36 6E9 C14 H10 SING N N 37 6E9 C15 H11 SING N N 38 6E9 C H12 SING N N 39 6E9 C H13 SING N N 40 6E9 C H14 SING N N 41 6E9 N2 H15 SING N N 42 # 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 6E9 SMILES ACDLabs 12.01 "N1C(=O)C(=O)Nc2c1ccc(c2)S(=O)(=O)N(C)c3cc(ccc3)OC" 6E9 InChI InChI 1.03 "InChI=1S/C16H15N3O5S/c1-19(10-4-3-5-11(8-10)24-2)25(22,23)12-6-7-13-14(9-12)18-16(21)15(20)17-13/h3-9H,1-2H3,(H,17,20)(H,18,21)" 6E9 InChIKey InChI 1.03 ZYUVUTFKMHIMBV-UHFFFAOYSA-N 6E9 SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)N(C)[S](=O)(=O)c2ccc3NC(=O)C(=O)Nc3c2" 6E9 SMILES CACTVS 3.385 "COc1cccc(c1)N(C)[S](=O)(=O)c2ccc3NC(=O)C(=O)Nc3c2" 6E9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(c1cccc(c1)OC)S(=O)(=O)c2ccc3c(c2)NC(=O)C(=O)N3" 6E9 SMILES "OpenEye OEToolkits" 2.0.4 "CN(c1cccc(c1)OC)S(=O)(=O)c2ccc3c(c2)NC(=O)C(=O)N3" # 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 6E9 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-methoxyphenyl)-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide" 6E9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(3-methoxyphenyl)-~{N}-methyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxaline-6-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6E9 "Create component" 2016-03-22 RCSB 6E9 "Initial release" 2017-01-11 RCSB #