data_Q71 # _chem_comp.id Q71 _chem_comp.name "7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 F 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 216.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q71 _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 6UGR _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 Q71 C01 C1 C 0 1 Y N N 15.421 4.971 15.575 -2.821 -0.026 0.001 C01 Q71 1 Q71 C02 C2 C 0 1 Y N N 16.547 4.952 14.794 -2.655 -1.401 0.000 C02 Q71 2 Q71 C03 C3 C 0 1 Y N N 17.122 3.741 14.564 -1.394 -1.962 -0.000 C03 Q71 3 Q71 C04 C4 C 0 1 Y N N 16.521 2.635 15.156 -0.270 -1.144 -0.000 C04 Q71 4 Q71 C05 C5 C 0 1 Y N N 15.428 2.585 15.990 -0.460 0.240 0.000 C05 Q71 5 Q71 C06 C6 C 0 1 Y N N 14.842 3.845 16.155 -1.705 0.802 -0.004 C06 Q71 6 Q71 C08 C7 C 0 1 N N N 16.680 0.093 15.212 2.191 -1.079 0.000 C08 Q71 7 Q71 F14 F1 F 0 1 N N N 14.792 6.171 15.705 -4.062 0.508 0.001 F14 Q71 8 Q71 N07 N1 N 0 1 N N N 17.265 1.378 14.767 1.011 -1.677 -0.000 N07 Q71 9 Q71 N09 N2 N 0 1 N N N 15.494 -0.006 15.991 2.416 0.257 -0.000 N09 Q71 10 Q71 O11 O1 O 0 1 N N N 17.165 -0.809 14.706 3.171 -1.799 -0.000 O11 Q71 11 Q71 O12 O2 O 0 1 N N N 15.621 1.134 18.120 1.037 1.892 -1.243 O12 Q71 12 Q71 O13 O3 O 0 1 N N N 13.464 1.209 16.865 1.038 1.891 1.245 O13 Q71 13 Q71 S10 S1 S 0 1 N N N 14.940 1.229 16.806 1.029 1.205 0.000 S10 Q71 14 Q71 H021 H1 H 0 0 N N N 16.960 5.860 14.379 -3.524 -2.042 0.001 H021 Q71 15 Q71 H031 H2 H 0 0 N N N 18.005 3.643 13.950 -1.280 -3.036 -0.000 H031 Q71 16 Q71 H061 H3 H 0 0 N N N 13.936 3.945 16.735 -1.820 1.876 -0.009 H061 Q71 17 Q71 H071 H4 H 0 0 N N N 18.111 1.413 14.235 1.047 -2.647 -0.000 H071 Q71 18 Q71 H1 H5 H 0 1 N N N 15.001 -0.875 16.024 3.308 0.636 0.000 H1 Q71 19 # # 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 Q71 C03 C02 DOUB Y N 1 Q71 C03 C04 SING Y N 2 Q71 O11 C08 DOUB N N 3 Q71 N07 C04 SING N N 4 Q71 N07 C08 SING N N 5 Q71 C02 C01 SING Y N 6 Q71 C04 C05 DOUB Y N 7 Q71 C08 N09 SING N N 8 Q71 C01 F14 SING N N 9 Q71 C01 C06 DOUB Y N 10 Q71 C05 C06 SING Y N 11 Q71 C05 S10 SING N N 12 Q71 N09 S10 SING N N 13 Q71 S10 O13 DOUB N N 14 Q71 S10 O12 DOUB N N 15 Q71 C02 H021 SING N N 16 Q71 C03 H031 SING N N 17 Q71 C06 H061 SING N N 18 Q71 N07 H071 SING N N 19 Q71 N09 H1 SING N N 20 # # 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 Q71 SMILES ACDLabs 12.01 "c1(F)cc2c(cc1)NC(NS2(=O)=O)=O" Q71 InChI InChI 1.03 "InChI=1S/C7H5FN2O3S/c8-4-1-2-5-6(3-4)14(12,13)10-7(11)9-5/h1-3H,(H2,9,10,11)" Q71 InChIKey InChI 1.03 ITUAGWGFDMMEMY-UHFFFAOYSA-N Q71 SMILES_CANONICAL CACTVS 3.385 "Fc1ccc2NC(=O)N[S](=O)(=O)c2c1" Q71 SMILES CACTVS 3.385 "Fc1ccc2NC(=O)N[S](=O)(=O)c2c1" Q71 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)S(=O)(=O)NC(=O)N2" Q71 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)S(=O)(=O)NC(=O)N2" # # 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 Q71 "SYSTEMATIC NAME" ACDLabs 12.01 "7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione" Q71 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-fluoranyl-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 Q71 "Create component" 2019-09-27 RCSB Q71 "Initial release" 2019-12-18 RCSB ##