data_7M6 # _chem_comp.id 7M6 _chem_comp.name "7-chloro-4-(2-fluoroethyl)-2,3-dihydro-1,2,4-benzothiadiazine 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 Cl F N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-18 _chem_comp.pdbx_modified_date 2017-04-07 _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 264.704 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7M6 _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 5MFW _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 7M6 C1 C1 C 0 1 Y N N 34.243 4.171 4.093 0.609 -0.438 -0.076 C1 7M6 1 7M6 C2 C2 C 0 1 Y N N 32.941 4.379 3.569 -0.104 0.668 -0.515 C2 7M6 2 7M6 N1 N1 N 0 1 N N N 32.450 5.680 3.263 -1.470 0.663 -0.766 N1 7M6 3 7M6 C3 C3 C 0 1 N N N 33.204 6.899 3.601 -2.068 -0.602 -1.167 C3 7M6 4 7M6 N2 N2 N 0 1 N N N 34.622 6.684 3.317 -1.833 -1.612 -0.113 N2 7M6 5 7M6 S1 S1 S 0 1 N N N 35.308 5.557 4.386 -0.224 -1.984 0.146 S1 7M6 6 7M6 C4 C4 C 0 1 Y N N 34.753 2.905 4.408 1.960 -0.353 0.185 C4 7M6 7 7M6 C5 C5 C 0 1 Y N N 33.952 1.781 4.195 2.629 0.845 0.003 C5 7M6 8 7M6 C6 C6 C 0 1 Y N N 32.657 1.942 3.676 1.934 1.953 -0.447 C6 7M6 9 7M6 C7 C7 C 0 1 Y N N 32.151 3.219 3.374 0.584 1.870 -0.706 C7 7M6 10 7M6 CL1 CL1 CL 0 0 N N N 34.561 0.205 4.556 4.329 0.955 0.336 CL1 7M6 11 7M6 O1 O1 O 0 1 N N N 35.062 6.023 5.765 0.178 -2.828 -0.924 O1 7M6 12 7M6 O2 O2 O 0 1 N N N 36.668 5.222 3.933 -0.091 -2.332 1.517 O2 7M6 13 7M6 C8 C8 C 0 1 N N N 31.197 5.839 2.523 -2.211 1.266 0.350 C8 7M6 14 7M6 C9 C9 C 0 1 N N N 31.273 5.481 1.036 -3.671 1.472 -0.060 C9 7M6 15 7M6 F1 F1 F 0 1 N N N 30.427 4.479 0.805 -4.377 2.046 1.002 F1 7M6 16 7M6 H1 H1 H 0 1 N N N 32.832 7.740 2.998 -3.141 -0.468 -1.309 H1 7M6 17 7M6 H2 H2 H 0 1 N N N 33.074 7.127 4.669 -1.617 -0.938 -2.101 H2 7M6 18 7M6 H3 H3 H 0 1 N N N 34.718 6.344 2.381 -2.553 -2.024 0.388 H3 7M6 19 7M6 H4 H4 H 0 1 N N N 35.750 2.800 4.809 2.497 -1.223 0.533 H4 7M6 20 7M6 H5 H5 H 0 1 N N N 32.040 1.072 3.506 2.454 2.888 -0.597 H5 7M6 21 7M6 H6 H6 H 0 1 N N N 31.147 3.317 2.988 0.052 2.741 -1.061 H6 7M6 22 7M6 H7 H7 H 0 1 N N N 30.883 6.890 2.605 -2.167 0.605 1.215 H7 7M6 23 7M6 H8 H8 H 0 1 N N N 30.440 5.193 2.991 -1.766 2.228 0.604 H8 7M6 24 7M6 H9 H9 H 0 1 N N N 32.297 5.170 0.780 -3.716 2.133 -0.926 H9 7M6 25 7M6 H10 H10 H 0 1 N N N 30.991 6.354 0.428 -4.116 0.510 -0.314 H10 7M6 26 # 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 7M6 F1 C9 SING N N 1 7M6 C9 C8 SING N N 2 7M6 C8 N1 SING N N 3 7M6 N1 C2 SING N N 4 7M6 N1 C3 SING N N 5 7M6 N2 C3 SING N N 6 7M6 N2 S1 SING N N 7 7M6 C7 C2 DOUB Y N 8 7M6 C7 C6 SING Y N 9 7M6 C2 C1 SING Y N 10 7M6 C6 C5 DOUB Y N 11 7M6 O2 S1 DOUB N N 12 7M6 C1 S1 SING N N 13 7M6 C1 C4 DOUB Y N 14 7M6 C5 C4 SING Y N 15 7M6 C5 CL1 SING N N 16 7M6 S1 O1 DOUB N N 17 7M6 C3 H1 SING N N 18 7M6 C3 H2 SING N N 19 7M6 N2 H3 SING N N 20 7M6 C4 H4 SING N N 21 7M6 C6 H5 SING N N 22 7M6 C7 H6 SING N N 23 7M6 C8 H7 SING N N 24 7M6 C8 H8 SING N N 25 7M6 C9 H9 SING N N 26 7M6 C9 H10 SING N N 27 # 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 7M6 InChI InChI 1.03 "InChI=1S/C9H10ClFN2O2S/c10-7-1-2-8-9(5-7)16(14,15)12-6-13(8)4-3-11/h1-2,5,12H,3-4,6H2" 7M6 InChIKey InChI 1.03 PDYLKRWZXXTAQJ-UHFFFAOYSA-N 7M6 SMILES_CANONICAL CACTVS 3.385 "FCCN1CN[S](=O)(=O)c2cc(Cl)ccc12" 7M6 SMILES CACTVS 3.385 "FCCN1CN[S](=O)(=O)c2cc(Cl)ccc12" 7M6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Cl)S(=O)(=O)NCN2CCF" 7M6 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Cl)S(=O)(=O)NCN2CCF" # 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 7M6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-chloranyl-4-(2-fluoranylethyl)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7M6 "Create component" 2016-11-18 EBI 7M6 "Modify name" 2016-12-16 EBI 7M6 "Modify name" 2016-12-22 EBI 7M6 "Initial release" 2017-04-12 RCSB #