data_3TJ # _chem_comp.id 3TJ _chem_comp.name "4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 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 2011-08-19 _chem_comp.pdbx_modified_date 2011-09-16 _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 230.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3TJ _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 3TDJ _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 3TJ CAA CAA C 0 1 N N N 76.326 21.060 27.178 3.402 2.400 -0.121 CAA 3TJ 1 3TJ OAB OAB O 0 1 N N N 73.422 16.464 30.429 -0.019 -2.643 1.100 OAB 3TJ 2 3TJ OAC OAC O 0 1 N N N 75.699 16.853 31.897 0.354 -2.296 -1.352 OAC 3TJ 3 3TJ FAD FAD F 0 1 N N N 78.010 14.498 27.653 -4.057 0.654 -0.137 FAD 3TJ 4 3TJ CAE CAE C 0 1 Y N N 77.239 16.673 26.725 -2.083 1.955 0.053 CAE 3TJ 5 3TJ CAF CAF C 0 1 Y N N 76.490 17.816 26.885 -0.712 2.029 0.165 CAF 3TJ 6 3TJ CAG CAG C 0 1 Y N N 76.548 15.795 28.963 -1.951 -0.433 -0.036 CAG 3TJ 7 3TJ CAH CAH C 0 1 N N N 74.976 20.349 27.295 1.873 2.355 -0.066 CAH 3TJ 8 3TJ CAI CAI C 0 1 N N N 73.985 19.425 29.453 2.283 -0.013 -0.269 CAI 3TJ 9 3TJ NAJ NAJ N 0 1 N N N 74.569 18.803 30.696 1.941 -1.331 0.306 NAJ 3TJ 10 3TJ CAK CAK C 0 1 Y N N 77.262 15.621 27.802 -2.711 0.724 -0.041 CAK 3TJ 11 3TJ CAL CAL C 0 1 Y N N 75.757 18.000 28.063 0.064 0.866 0.178 CAL 3TJ 12 3TJ CAM CAM C 0 1 Y N N 75.796 16.965 29.110 -0.576 -0.358 0.059 CAM 3TJ 13 3TJ NAN NAN N 0 1 N N N 74.903 19.274 28.266 1.437 1.010 0.333 NAN 3TJ 14 3TJ SAO SAO S 0 1 N N N 74.840 17.272 30.580 0.382 -1.844 -0.005 SAO 3TJ 15 3TJ HAA HAA H 0 1 N N N 76.260 21.850 26.416 3.808 2.163 0.862 HAA 3TJ 16 3TJ HAAA HAAA H 0 0 N N N 76.590 21.507 28.148 3.760 1.672 -0.849 HAAA 3TJ 17 3TJ HAE HAE H 0 1 N N N 77.814 16.530 25.822 -2.671 2.861 0.042 HAE 3TJ 18 3TJ HAF HAF H 0 1 N N N 76.468 18.565 26.108 -0.233 2.993 0.244 HAF 3TJ 19 3TJ HAG HAG H 0 1 N N N 76.567 15.047 29.742 -2.435 -1.396 -0.106 HAG 3TJ 20 3TJ HAH HAH H 0 1 N N N 74.232 21.105 27.587 1.515 3.084 0.661 HAH 3TJ 21 3TJ HAI HAI H 0 1 N N N 73.030 18.929 29.226 3.329 0.213 -0.064 HAI 3TJ 22 3TJ HAIA HAIA H 0 0 N N N 73.822 20.497 29.638 2.119 -0.032 -1.347 HAIA 3TJ 23 3TJ HNAJ HNAJ H 0 0 N N N 75.440 19.256 30.886 2.572 -1.855 0.823 HNAJ 3TJ 24 3TJ H10 H10 H 0 1 N N N 77.099 20.333 26.887 3.725 3.398 -0.417 H10 3TJ 25 3TJ H11 H11 H 0 1 N N N 74.747 19.916 26.310 1.467 2.593 -1.049 H11 3TJ 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 3TJ CAA CAH SING N N 1 3TJ CAA HAA SING N N 2 3TJ CAA HAAA SING N N 3 3TJ OAB SAO DOUB N N 4 3TJ FAD CAK SING N N 5 3TJ CAE CAF DOUB Y N 6 3TJ CAE CAK SING Y N 7 3TJ CAE HAE SING N N 8 3TJ CAF CAL SING Y N 9 3TJ CAF HAF SING N N 10 3TJ CAG CAM SING Y N 11 3TJ CAG HAG SING N N 12 3TJ CAH NAN SING N N 13 3TJ CAH HAH SING N N 14 3TJ CAI NAJ SING N N 15 3TJ CAI HAI SING N N 16 3TJ CAI HAIA SING N N 17 3TJ NAJ HNAJ SING N N 18 3TJ CAK CAG DOUB Y N 19 3TJ CAL NAN SING N N 20 3TJ CAL CAM DOUB Y N 21 3TJ CAM SAO SING N N 22 3TJ NAN CAI SING N N 23 3TJ SAO OAC DOUB N N 24 3TJ SAO NAJ SING N N 25 3TJ CAA H10 SING N N 26 3TJ CAH H11 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 3TJ SMILES ACDLabs 12.01 "Fc1ccc2c(c1)S(=O)(=O)NCN2CC" 3TJ InChI InChI 1.03 "InChI=1S/C9H11FN2O2S/c1-2-12-6-11-15(13,14)9-5-7(10)3-4-8(9)12/h3-5,11H,2,6H2,1H3" 3TJ InChIKey InChI 1.03 MALNTEMXARBOND-UHFFFAOYSA-N 3TJ SMILES_CANONICAL CACTVS 3.370 "CCN1CN[S](=O)(=O)c2cc(F)ccc12" 3TJ SMILES CACTVS 3.370 "CCN1CN[S](=O)(=O)c2cc(F)ccc12" 3TJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCN1CNS(=O)(=O)c2c1ccc(c2)F" 3TJ SMILES "OpenEye OEToolkits" 1.7.2 "CCN1CNS(=O)(=O)c2c1ccc(c2)F" # 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 3TJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide" 3TJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-ethyl-7-fluoranyl-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 3TJ "Create component" 2011-08-19 RCSB #