data_Q77 # _chem_comp.id Q77 _chem_comp.name "5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-27 _chem_comp.pdbx_modified_date 2019-12-13 _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 226.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q77 _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 6UGN _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 Q77 C14 C1 C 0 1 N N N 15.326 6.658 15.990 4.016 1.421 -0.002 C14 Q77 1 Q77 C15 C2 C 0 1 N N N 18.692 3.912 13.602 1.696 -3.014 0.000 C15 Q77 2 Q77 C01 C3 C 0 1 Y N N 15.848 5.271 15.648 2.738 0.622 -0.001 C01 Q77 3 Q77 C02 C4 C 0 1 Y N N 16.946 5.234 14.822 2.784 -0.760 -0.000 C02 Q77 4 Q77 C03 C5 C 0 1 Y N N 17.497 4.022 14.547 1.624 -1.509 0.000 C03 Q77 5 Q77 C04 C6 C 0 1 Y N N 16.882 2.881 15.071 0.388 -0.871 0.000 C04 Q77 6 Q77 C05 C7 C 0 1 Y N N 15.802 2.855 15.920 0.366 0.526 -0.000 C05 Q77 7 Q77 C06 C8 C 0 1 Y N N 15.247 4.117 16.187 1.511 1.270 0.005 C06 Q77 8 Q77 C08 C9 C 0 1 N N N 16.976 0.279 15.091 -2.054 -1.181 -0.000 C08 Q77 9 Q77 N07 N1 N 0 1 N N N 17.578 1.580 14.641 -0.796 -1.593 0.000 N07 Q77 10 Q77 N09 N2 N 0 1 N N N 15.798 0.198 15.910 -2.479 0.105 0.000 N09 Q77 11 Q77 O11 O1 O 0 1 N N N 17.486 -0.633 14.623 -2.912 -2.042 -0.000 O11 Q77 12 Q77 O12 O2 O 0 1 N N N 13.764 1.479 16.629 -1.365 1.930 -1.245 O12 Q77 13 Q77 O13 O3 O 0 1 N N N 15.808 1.391 17.961 -1.365 1.931 1.244 O13 Q77 14 Q77 S10 S1 S 0 1 N N N 15.223 1.490 16.637 -1.253 1.253 -0.000 S10 Q77 15 Q77 H141 H1 H 0 0 N N N 14.567 6.957 15.252 4.327 1.610 1.026 H141 Q77 16 Q77 H143 H2 H 0 0 N N N 14.876 6.643 16.994 4.794 0.861 -0.520 H143 Q77 17 Q77 H142 H3 H 0 0 N N N 16.158 7.377 15.972 3.850 2.370 -0.512 H142 Q77 18 Q77 H153 H4 H 0 0 N N N 19.625 3.955 14.183 1.714 -3.377 1.028 H153 Q77 19 Q77 H152 H5 H 0 0 N N N 18.642 2.957 13.058 0.825 -3.420 -0.513 H152 Q77 20 Q77 H151 H6 H 0 0 N N N 18.669 4.745 12.884 2.602 -3.334 -0.514 H151 Q77 21 Q77 H021 H7 H 0 0 N N N 17.359 6.140 14.404 3.741 -1.262 -0.000 H021 Q77 22 Q77 H061 H8 H 0 0 N N N 14.364 4.202 16.803 1.462 2.349 0.009 H061 Q77 23 Q77 H071 H9 H 0 0 N N N 18.405 1.599 14.080 -0.684 -2.556 -0.000 H071 Q77 24 Q77 H1 H10 H 0 1 N N N 15.335 -0.681 16.024 -3.419 0.344 -0.001 H1 Q77 25 # # 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 Q77 C15 C03 SING N N 1 Q77 C03 C02 DOUB Y N 2 Q77 C03 C04 SING Y N 3 Q77 O11 C08 DOUB N N 4 Q77 N07 C04 SING N N 5 Q77 N07 C08 SING N N 6 Q77 C02 C01 SING Y N 7 Q77 C04 C05 DOUB Y N 8 Q77 C08 N09 SING N N 9 Q77 C01 C14 SING N N 10 Q77 C01 C06 DOUB Y N 11 Q77 N09 S10 SING N N 12 Q77 C05 C06 SING Y N 13 Q77 C05 S10 SING N N 14 Q77 O12 S10 DOUB N N 15 Q77 S10 O13 DOUB N N 16 Q77 C14 H141 SING N N 17 Q77 C14 H143 SING N N 18 Q77 C14 H142 SING N N 19 Q77 C15 H153 SING N N 20 Q77 C15 H152 SING N N 21 Q77 C15 H151 SING N N 22 Q77 C02 H021 SING N N 23 Q77 C06 H061 SING N N 24 Q77 N07 H071 SING N N 25 Q77 N09 H1 SING N N 26 # # 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 Q77 SMILES ACDLabs 12.01 "Cc1cc2c(c(C)c1)NC(NS2(=O)=O)=O" Q77 InChI InChI 1.03 "InChI=1S/C9H10N2O3S/c1-5-3-6(2)8-7(4-5)15(13,14)11-9(12)10-8/h3-4H,1-2H3,(H2,10,11,12)" Q77 InChIKey InChI 1.03 OLDBDPLNTRFOOO-UHFFFAOYSA-N Q77 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c2NC(=O)N[S](=O)(=O)c2c1" Q77 SMILES CACTVS 3.385 "Cc1cc(C)c2NC(=O)N[S](=O)(=O)c2c1" Q77 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(c1)S(=O)(=O)NC(=O)N2)C" Q77 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(c1)S(=O)(=O)NC(=O)N2)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 Q77 "SYSTEMATIC NAME" ACDLabs 12.01 "5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione" Q77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5,7-dimethyl-1,1-bis(oxidanylidene)-4~{H}-1$l^{6},2,4-benzothiadiazin-3-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 Q77 "Create component" 2019-09-27 RCSB Q77 "Initial release" 2019-12-18 RCSB ##