data_NRS # _chem_comp.id NRS _chem_comp.name "N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-28 _chem_comp.pdbx_modified_date 2019-08-30 _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 381.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NRS _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 6P3T _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 NRS O01 O1 O 0 1 N N N 17.359 -12.659 36.290 0.213 -3.175 0.536 O01 NRS 1 NRS S02 S1 S 0 1 N N N 17.777 -11.628 37.245 -0.282 -1.876 0.830 S02 NRS 2 NRS C03 C1 C 0 1 Y N N 17.958 -12.369 38.861 1.101 -0.787 0.753 C03 NRS 3 NRS C04 C2 C 0 1 Y N N 17.187 -11.932 39.938 2.150 -1.066 -0.099 C04 NRS 4 NRS C05 C3 C 0 1 Y N N 17.399 -12.576 41.161 3.243 -0.209 -0.162 C05 NRS 5 NRS C06 C4 C 0 1 Y N N 18.364 -13.626 41.273 3.273 0.934 0.639 C06 NRS 6 NRS N07 N1 N 0 1 N N N 18.588 -14.319 42.556 4.359 1.804 0.589 N07 NRS 7 NRS C08 C5 C 0 1 N N N 17.827 -13.927 43.690 5.393 1.548 -0.236 C08 NRS 8 NRS C09 C6 C 0 1 N N N 16.812 -12.829 43.581 5.361 0.327 -1.092 C09 NRS 9 NRS N10 N2 N 0 1 N N N 16.599 -12.161 42.339 4.297 -0.498 -1.025 N10 NRS 10 NRS O11 O2 O 0 1 N N N 16.170 -12.489 44.512 6.283 0.079 -1.842 O11 NRS 11 NRS O12 O3 O 0 1 N N N 18.023 -14.495 44.706 6.342 2.305 -0.283 O12 NRS 12 NRS C13 C7 C 0 1 Y N N 19.129 -14.041 40.179 2.211 1.205 1.493 C13 NRS 13 NRS C14 C8 C 0 1 Y N N 18.925 -13.401 38.959 1.129 0.349 1.544 C14 NRS 14 NRS N15 N3 N 0 1 N N N 19.332 -10.948 36.945 -1.296 -1.469 -0.415 N15 NRS 15 NRS C16 C9 C 0 1 Y N N 20.333 -11.670 36.143 -2.332 -0.558 -0.203 C16 NRS 16 NRS C17 C10 C 0 1 Y N N 19.930 -12.258 34.933 -3.461 -0.614 -0.989 C17 NRS 17 NRS C18 C11 C 0 1 Y N N 20.867 -12.975 34.120 -4.504 0.300 -0.768 C18 NRS 18 NRS C19 C12 C 0 1 Y N N 20.426 -13.566 32.885 -5.673 0.274 -1.549 C19 NRS 19 NRS C20 C13 C 0 1 Y N N 21.333 -14.257 32.079 -6.664 1.175 -1.308 C20 NRS 20 NRS C21 C14 C 0 1 Y N N 22.667 -14.371 32.492 -6.538 2.126 -0.298 C21 NRS 21 NRS C22 C15 C 0 1 Y N N 23.098 -13.792 33.693 -5.421 2.181 0.478 C22 NRS 22 NRS C23 C16 C 0 1 Y N N 22.179 -13.081 34.526 -4.376 1.267 0.260 C23 NRS 23 NRS C24 C17 C 0 1 Y N N 22.609 -12.489 35.765 -3.209 1.297 1.043 C24 NRS 24 NRS C25 C18 C 0 1 Y N N 21.683 -11.787 36.559 -2.214 0.401 0.812 C25 NRS 25 NRS C26 C19 C 0 1 N N N 19.649 -9.654 37.529 -1.105 -2.066 -1.739 C26 NRS 26 NRS O27 O4 O 0 1 N N N 16.636 -10.709 37.201 -0.974 -1.561 2.030 O27 NRS 27 NRS H1 H1 H 0 1 N N N 16.463 -11.137 39.833 2.122 -1.952 -0.717 H1 NRS 28 NRS H2 H2 H 0 1 N N N 19.264 -15.052 42.626 4.370 2.596 1.150 H2 NRS 29 NRS H3 H3 H 0 1 N N N 15.924 -11.427 42.264 4.266 -1.295 -1.577 H3 NRS 30 NRS H4 H4 H 0 1 N N N 19.856 -14.834 40.277 2.230 2.088 2.114 H4 NRS 31 NRS H5 H5 H 0 1 N N N 19.501 -13.689 38.092 0.304 0.564 2.206 H5 NRS 32 NRS H6 H6 H 0 1 N N N 18.903 -12.169 34.612 -3.544 -1.356 -1.769 H6 NRS 33 NRS H7 H7 H 0 1 N N N 19.394 -13.475 32.581 -5.783 -0.457 -2.336 H7 NRS 34 NRS H8 H8 H 0 1 N N N 21.010 -14.699 31.148 -7.560 1.153 -1.910 H8 NRS 35 NRS H9 H9 H 0 1 N N N 23.371 -14.912 31.877 -7.339 2.831 -0.127 H9 NRS 36 NRS H10 H10 H 0 1 N N N 24.132 -13.883 33.992 -5.338 2.924 1.258 H10 NRS 37 NRS H11 H11 H 0 1 N N N 23.637 -12.583 36.084 -3.103 2.031 1.829 H11 NRS 38 NRS H12 H12 H 0 1 N N N 22.002 -11.336 37.487 -1.322 0.426 1.420 H12 NRS 39 NRS H13 H13 H 0 1 N N N 18.778 -9.280 38.087 -1.684 -2.987 -1.809 H13 NRS 40 NRS H14 H14 H 0 1 N N N 20.504 -9.760 38.212 -1.440 -1.366 -2.505 H14 NRS 41 NRS H15 H15 H 0 1 N N N 19.905 -8.944 36.729 -0.049 -2.289 -1.888 H15 NRS 42 # # 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 NRS C20 C21 SING Y N 1 NRS C20 C19 DOUB Y N 2 NRS C21 C22 DOUB Y N 3 NRS C19 C18 SING Y N 4 NRS C22 C23 SING Y N 5 NRS C18 C23 DOUB Y N 6 NRS C18 C17 SING Y N 7 NRS C23 C24 SING Y N 8 NRS C17 C16 DOUB Y N 9 NRS C24 C25 DOUB Y N 10 NRS C16 C25 SING Y N 11 NRS C16 N15 SING N N 12 NRS O01 S02 DOUB N N 13 NRS N15 S02 SING N N 14 NRS N15 C26 SING N N 15 NRS O27 S02 DOUB N N 16 NRS S02 C03 SING N N 17 NRS C03 C14 DOUB Y N 18 NRS C03 C04 SING Y N 19 NRS C14 C13 SING Y N 20 NRS C04 C05 DOUB Y N 21 NRS C13 C06 DOUB Y N 22 NRS C05 C06 SING Y N 23 NRS C05 N10 SING N N 24 NRS C06 N07 SING N N 25 NRS N10 C09 SING N N 26 NRS N07 C08 SING N N 27 NRS C09 C08 SING N N 28 NRS C09 O11 DOUB N N 29 NRS C08 O12 DOUB N N 30 NRS C04 H1 SING N N 31 NRS N07 H2 SING N N 32 NRS N10 H3 SING N N 33 NRS C13 H4 SING N N 34 NRS C14 H5 SING N N 35 NRS C17 H6 SING N N 36 NRS C19 H7 SING N N 37 NRS C20 H8 SING N N 38 NRS C21 H9 SING N N 39 NRS C22 H10 SING N N 40 NRS C24 H11 SING N N 41 NRS C25 H12 SING N N 42 NRS C26 H13 SING N N 43 NRS C26 H14 SING N N 44 NRS C26 H15 SING N N 45 # # 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 NRS SMILES ACDLabs 12.01 "O=S(c1ccc2c(c1)NC(C(N2)=O)=O)(N(C)c3ccc4c(c3)cccc4)=O" NRS InChI InChI 1.03 "InChI=1S/C19H15N3O4S/c1-22(14-7-6-12-4-2-3-5-13(12)10-14)27(25,26)15-8-9-16-17(11-15)21-19(24)18(23)20-16/h2-11H,1H3,(H,20,23)(H,21,24)" NRS InChIKey InChI 1.03 HSAXTPZNMSIOAI-UHFFFAOYSA-N NRS SMILES_CANONICAL CACTVS 3.385 "CN(c1ccc2ccccc2c1)[S](=O)(=O)c3ccc4NC(=O)C(=O)Nc4c3" NRS SMILES CACTVS 3.385 "CN(c1ccc2ccccc2c1)[S](=O)(=O)c3ccc4NC(=O)C(=O)Nc4c3" NRS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1ccc2ccccc2c1)S(=O)(=O)c3ccc4c(c3)NC(=O)C(=O)N4" NRS SMILES "OpenEye OEToolkits" 2.0.7 "CN(c1ccc2ccccc2c1)S(=O)(=O)c3ccc4c(c3)NC(=O)C(=O)N4" # # 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 NRS "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide" NRS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-methyl-~{N}-naphthalen-2-yl-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 NRS "Create component" 2019-05-28 RCSB NRS "Initial release" 2019-09-04 RCSB ##