data_T5G # _chem_comp.id T5G _chem_comp.name 4-bromobenzene-1-sulfonamide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 Br N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 236.086 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T5G _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 5RF1 _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 T5G C4 C1 C 0 1 Y N N 12.777 3.446 23.024 0.643 1.197 -0.046 C4 T5G 1 T5G C5 C2 C 0 1 Y N N 13.336 2.198 22.754 -0.739 1.198 -0.022 C5 T5G 2 T5G N N1 N 0 1 N N N 9.554 5.104 22.977 3.619 0.003 1.475 N T5G 3 T5G C C3 C 0 1 Y N N 12.639 1.050 23.117 -1.431 -0.000 -0.010 C T5G 4 T5G O O1 O 0 1 N N N 10.402 5.162 25.279 3.485 -1.251 -0.646 O T5G 5 T5G C1 C4 C 0 1 Y N N 11.401 1.119 23.762 -0.739 -1.198 -0.022 C1 T5G 6 T5G C2 C5 C 0 1 Y N N 10.861 2.392 24.027 0.643 -1.197 -0.046 C2 T5G 7 T5G C3 C6 C 0 1 Y N N 11.533 3.579 23.659 1.334 -0.000 -0.058 C3 T5G 8 T5G O1 O2 O 0 1 N N N 11.762 6.113 23.479 3.485 1.248 -0.651 O1 T5G 9 T5G S S1 S 0 1 N N N 10.874 5.103 23.951 3.095 -0.000 -0.095 S T5G 10 T5G BR BR1 BR 0 0 N N N 13.437 -0.702 22.657 -3.322 0.000 0.023 BR T5G 11 T5G H4 H1 H 0 1 N N N 13.317 4.336 22.736 1.183 2.132 -0.060 H4 T5G 12 T5G H5 H2 H 0 1 N N N 14.298 2.123 22.269 -1.279 2.133 -0.013 H5 T5G 13 T5G H3 H3 H 0 1 N N N 9.073 5.976 23.067 4.569 0.004 1.670 H3 T5G 14 T5G H2 H4 H 0 1 N N N 9.841 4.978 22.027 2.975 0.005 2.201 H2 T5G 15 T5G H H5 H 0 1 N N N 10.874 0.221 24.049 -1.279 -2.133 -0.013 H T5G 16 T5G H1 H6 H 0 1 N N N 9.906 2.463 24.526 1.183 -2.133 -0.056 H1 T5G 17 # # 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 T5G BR C SING N N 1 T5G C C1 DOUB Y N 2 T5G C1 C2 SING Y N 3 T5G C2 C3 DOUB Y N 4 T5G C3 S SING N N 5 T5G N S SING N N 6 T5G O S DOUB N N 7 T5G S O1 DOUB N N 8 T5G C4 C3 SING Y N 9 T5G C5 C4 DOUB Y N 10 T5G C C5 SING Y N 11 T5G C4 H4 SING N N 12 T5G C5 H5 SING N N 13 T5G N H3 SING N N 14 T5G N H2 SING N N 15 T5G C1 H SING N N 16 T5G C2 H1 SING N N 17 # # 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 T5G SMILES ACDLabs 12.01 "c1c(ccc(c1)Br)S(N)(=O)=O" T5G InChI InChI 1.03 "InChI=1S/C6H6BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)" T5G InChIKey InChI 1.03 STYQHICBPYRHQK-UHFFFAOYSA-N T5G SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(Br)cc1" T5G SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(Br)cc1" T5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)N)Br" T5G SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)N)Br" # # 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 T5G "SYSTEMATIC NAME" ACDLabs 12.01 4-bromobenzene-1-sulfonamide T5G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 4-bromanylbenzenesulfonamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T5G "Create component" 2020-03-16 RCSB T5G "Initial release" 2020-03-25 RCSB ##