data_BTE # _chem_comp.id BTE _chem_comp.name 2,1,3-benzothiadiazol-4-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-11 _chem_comp.pdbx_modified_date 2013-01-25 _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 151.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BTE _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 3VQQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 BTE N10 N10 N 0 1 N N N 16.061 28.719 15.735 -1.815 2.129 0.001 N10 BTE 1 BTE C1 C1 C 0 1 Y N N 16.292 29.306 16.981 -1.428 0.790 0.001 C1 BTE 2 BTE C6 C6 C 0 1 Y N N 15.539 29.191 18.182 -2.370 -0.194 0.001 C6 BTE 3 BTE C5 C5 C 0 1 Y N N 15.852 29.775 19.440 -2.014 -1.541 0.001 C5 BTE 4 BTE C4 C4 C 0 1 Y N N 16.990 30.560 19.576 -0.717 -1.936 -0.000 C4 BTE 5 BTE C3 C3 C 0 1 Y N N 17.823 30.718 18.440 0.319 -0.967 -0.000 C3 BTE 6 BTE N9 N9 N 0 1 Y N N 18.939 31.441 18.305 1.635 -1.105 0.000 N9 BTE 7 BTE S8 S8 S 0 1 Y N N 19.615 31.240 16.753 2.302 0.301 0.001 S8 BTE 8 BTE N7 N7 N 0 1 Y N N 18.370 30.332 16.068 1.037 1.205 0.001 N7 BTE 9 BTE C2 C2 C 0 1 Y N N 17.507 30.086 17.081 -0.046 0.446 -0.005 C2 BTE 10 BTE H1 H1 H 0 1 N N N 15.204 28.204 15.762 -1.143 2.828 -0.003 H1 BTE 11 BTE H2 H2 H 0 1 N N N 15.999 29.432 15.037 -2.757 2.361 0.001 H2 BTE 12 BTE H3 H3 H 0 1 N N N 14.637 28.599 18.133 -3.415 0.076 0.001 H3 BTE 13 BTE H4 H4 H 0 1 N N N 15.206 29.608 20.289 -2.792 -2.291 0.001 H4 BTE 14 BTE H5 H5 H 0 1 N N N 17.232 31.034 20.516 -0.473 -2.987 -0.000 H5 BTE 15 # 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 BTE N10 C1 SING N N 1 BTE N7 S8 SING Y N 2 BTE N7 C2 DOUB Y N 3 BTE S8 N9 SING Y N 4 BTE C1 C2 SING Y N 5 BTE C1 C6 DOUB Y N 6 BTE C2 C3 SING Y N 7 BTE C6 C5 SING Y N 8 BTE N9 C3 DOUB Y N 9 BTE C3 C4 SING Y N 10 BTE C5 C4 DOUB Y N 11 BTE N10 H1 SING N N 12 BTE N10 H2 SING N N 13 BTE C6 H3 SING N N 14 BTE C5 H4 SING N N 15 BTE C4 H5 SING N N 16 # 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 BTE SMILES ACDLabs 12.01 "n1snc2c(cccc12)N" BTE InChI InChI 1.03 "InChI=1S/C6H5N3S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2" BTE InChIKey InChI 1.03 DRLGIZIAMHIQHL-UHFFFAOYSA-N BTE SMILES_CANONICAL CACTVS 3.370 Nc1cccc2nsnc12 BTE SMILES CACTVS 3.370 Nc1cccc2nsnc12 BTE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c2c(c1)nsn2)N" BTE SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c2c(c1)nsn2)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 BTE "SYSTEMATIC NAME" ACDLabs 12.01 2,1,3-benzothiadiazol-4-amine BTE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2,1,3-benzothiadiazol-4-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BTE "Create component" 2012-04-11 PDBJ BTE "Initial release" 2013-01-25 RCSB #