data_B5D # _chem_comp.id B5D _chem_comp.name "(3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 Cl 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 2009-08-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 232.687 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B5D _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 3IL1 _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 B5D C1 C1 C 0 1 Y N N -3.915 -51.447 22.976 0.135 1.250 0.322 C1 B5D 1 B5D N1 N1 N 0 1 N N N -1.188 -51.070 22.592 2.655 -0.188 0.605 N1 B5D 2 B5D O1 O1 O 0 1 N N N -0.832 -50.572 24.921 1.648 -1.471 -1.269 O1 B5D 3 B5D S1 S1 S 0 1 N N N -1.705 -50.253 23.839 1.399 -1.162 0.095 S1 B5D 4 B5D CL1 CL1 CL 0 0 N N N -5.994 -51.090 26.972 -3.979 -0.524 -0.237 CL1 B5D 5 B5D C2 C2 C 0 1 Y N N -3.252 -50.961 24.089 -0.025 -0.115 0.130 C2 B5D 6 B5D N2 N2 N 0 1 N N N -3.313 -51.485 21.765 1.386 1.832 0.514 N2 B5D 7 B5D O2 O2 O 0 1 N N N -1.827 -48.919 23.347 1.210 -2.148 1.101 O2 B5D 8 B5D C3 C3 C 0 1 Y N N -3.849 -50.924 25.336 -1.281 -0.659 -0.038 C3 B5D 9 B5D C4 C4 C 0 1 Y N N -5.185 -51.302 25.463 -2.397 0.159 -0.025 C4 B5D 10 B5D C5 C5 C 0 1 Y N N -5.236 -51.875 23.115 -0.994 2.069 0.329 C5 B5D 11 B5D C6 C6 C 0 1 Y N N -5.878 -51.769 24.341 -2.249 1.523 0.156 C6 B5D 12 B5D C7 C7 C 0 1 N N N -1.397 -51.613 20.243 2.731 1.195 -1.424 C7 B5D 13 B5D C8 C8 C 0 1 N N S -2.027 -50.885 21.425 2.637 1.201 0.103 C8 B5D 14 B5D HN1 HN1 H 0 1 N N N -0.263 -50.760 22.371 3.352 -0.514 1.195 HN1 B5D 15 B5D HN2 HN2 H 0 1 N N N -3.186 -52.460 21.584 1.428 2.700 0.944 HN2 B5D 16 B5D H3 H3 H 0 1 N N N -3.287 -50.606 26.202 -1.394 -1.724 -0.179 H3 B5D 17 B5D H5 H5 H 0 1 N N N -5.760 -52.290 22.267 -0.886 3.134 0.470 H5 B5D 18 B5D H6 H6 H 0 1 N N N -6.918 -52.048 24.429 -3.119 2.163 0.162 H6 B5D 19 B5D H7 H7 H 0 1 N N N -2.027 -51.479 19.351 1.883 0.649 -1.839 H7 B5D 20 B5D H7A H7A H 0 1 N N N -0.396 -51.201 20.050 2.718 2.221 -1.793 H7A B5D 21 B5D H7B H7B H 0 1 N N N -1.314 -52.685 20.475 3.658 0.711 -1.730 H7B B5D 22 B5D H8 H8 H 0 1 N N N -2.143 -49.826 21.151 3.480 1.751 0.521 H8 B5D 23 # 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 B5D C1 C2 DOUB Y N 1 B5D C1 N2 SING N N 2 B5D C1 C5 SING Y N 3 B5D N1 S1 SING N N 4 B5D N1 C8 SING N N 5 B5D O1 S1 DOUB N N 6 B5D S1 C2 SING N N 7 B5D S1 O2 DOUB N N 8 B5D CL1 C4 SING N N 9 B5D C2 C3 SING Y N 10 B5D N2 C8 SING N N 11 B5D C3 C4 DOUB Y N 12 B5D C4 C6 SING Y N 13 B5D C5 C6 DOUB Y N 14 B5D C7 C8 SING N N 15 B5D N1 HN1 SING N N 16 B5D N2 HN2 SING N N 17 B5D C3 H3 SING N N 18 B5D C5 H5 SING N N 19 B5D C6 H6 SING N N 20 B5D C7 H7 SING N N 21 B5D C7 H7A SING N N 22 B5D C7 H7B SING N N 23 B5D C8 H8 SING N N 24 # 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 B5D SMILES ACDLabs 11.02 "Clc1ccc2c(c1)S(=O)(=O)NC(N2)C" B5D SMILES_CANONICAL CACTVS 3.352 "C[C@H]1Nc2ccc(Cl)cc2[S](=O)(=O)N1" B5D SMILES CACTVS 3.352 "C[CH]1Nc2ccc(Cl)cc2[S](=O)(=O)N1" B5D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]1Nc2ccc(cc2S(=O)(=O)N1)Cl" B5D SMILES "OpenEye OEToolkits" 1.7.0 "CC1Nc2ccc(cc2S(=O)(=O)N1)Cl" B5D InChI InChI 1.03 "InChI=1S/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3/t5-/m0/s1" B5D InChIKey InChI 1.03 VZRNTCHTJRLTMU-YFKPBYRVSA-N # 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 B5D "SYSTEMATIC NAME" ACDLabs 11.02 "(3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide" B5D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3S)-7-chloro-3-methyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 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 B5D "Create component" 2009-08-07 RCSB B5D "Modify aromatic_flag" 2011-06-04 RCSB B5D "Modify descriptor" 2011-06-04 RCSB #