data_HRS # _chem_comp.id HRS _chem_comp.name "5-bromo-N-(4-nitrophenyl)thiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 Br N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-18 _chem_comp.pdbx_modified_date 2019-04-19 _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 363.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HRS _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 6E4L _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 HRS CAB C1 C 0 1 Y N N -53.159 -10.647 -20.169 0.953 1.215 -0.350 CAB HRS 1 HRS CAC C2 C 0 1 Y N N -53.453 -9.719 -19.247 0.861 0.280 -1.296 CAC HRS 2 HRS CAD C3 C 0 1 Y N N -53.032 -10.031 -17.999 1.854 -0.684 -1.263 CAD HRS 3 HRS CAE C4 C 0 1 Y N N -52.418 -11.214 -17.924 2.754 -0.531 -0.289 CAE HRS 4 HRS CAK C5 C 0 1 Y N N -51.444 -10.326 -23.103 -2.158 1.056 0.707 CAK HRS 5 HRS CAL C6 C 0 1 Y N N -50.255 -10.926 -22.777 -1.960 -0.184 1.300 CAL HRS 6 HRS CAM C7 C 0 1 Y N N -49.072 -10.225 -22.911 -2.826 -1.224 1.028 CAM HRS 7 HRS CAN C8 C 0 1 Y N N -49.059 -8.924 -23.374 -3.889 -1.033 0.164 CAN HRS 8 HRS CAO C9 C 0 1 Y N N -50.260 -8.310 -23.706 -4.089 0.201 -0.428 CAO HRS 9 HRS CAP C10 C 0 1 Y N N -51.453 -9.018 -23.569 -3.230 1.247 -0.155 CAP HRS 10 HRS NAH N1 N 0 1 N N N -52.545 -11.041 -22.949 -1.283 2.111 0.980 NAH HRS 11 HRS NAQ N2 N 1 1 N N N -47.873 -8.324 -23.468 -4.816 -2.150 -0.126 NAQ HRS 12 HRS OAI O1 O 0 1 N N N -53.936 -9.025 -22.227 0.594 3.619 0.442 OAI HRS 13 HRS OAJ O2 O 0 1 N N N -54.924 -11.294 -22.116 -0.855 2.703 -1.377 OAJ HRS 14 HRS OAR O3 O -1 1 N N N -47.759 -6.841 -23.574 -5.753 -1.982 -0.886 OAR HRS 15 HRS OAS O4 O 0 1 N N N -46.910 -9.024 -23.412 -4.641 -3.237 0.395 OAS HRS 16 HRS SAA S1 S 0 1 Y N N -52.377 -11.912 -19.440 2.359 0.897 0.659 SAA HRS 17 HRS SAG S2 S 0 1 N N N -53.638 -10.490 -21.914 -0.158 2.567 -0.146 SAG HRS 18 HRS BR BR1 BR 0 0 N N N -51.729 -11.933 -16.290 4.228 -1.673 0.023 BR HRS 19 HRS HAC H1 H 0 1 N N N -53.979 -8.805 -19.479 0.071 0.275 -2.032 HAC HRS 20 HRS HAD H2 H 0 1 N N N -53.179 -9.385 -17.146 1.898 -1.498 -1.972 HAD HRS 21 HRS HAL H3 H 0 1 N N N -50.243 -11.944 -22.416 -1.129 -0.335 1.974 HAL HRS 22 HRS HAM H4 H 0 1 N N N -48.140 -10.703 -22.649 -2.673 -2.189 1.488 HAM HRS 23 HRS HAO H5 H 0 1 N N N -50.269 -7.292 -24.067 -4.923 0.348 -1.099 HAO HRS 24 HRS HAP H6 H 0 1 N N N -52.390 -8.546 -23.827 -3.387 2.210 -0.619 HAP HRS 25 HRS HAH H7 H 0 1 N N N -52.986 -11.110 -23.844 -1.335 2.576 1.830 HAH HRS 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 HRS CAO CAP DOUB Y N 1 HRS CAO CAN SING Y N 2 HRS OAR NAQ SING N N 3 HRS CAP CAK SING Y N 4 HRS NAQ OAS DOUB N N 5 HRS NAQ CAN SING N N 6 HRS CAN CAM DOUB Y N 7 HRS CAK NAH SING N N 8 HRS CAK CAL DOUB Y N 9 HRS NAH SAG SING N N 10 HRS CAM CAL SING Y N 11 HRS OAI SAG DOUB N N 12 HRS OAJ SAG DOUB N N 13 HRS SAG CAB SING N N 14 HRS CAB SAA SING Y N 15 HRS CAB CAC DOUB Y N 16 HRS SAA CAE SING Y N 17 HRS CAC CAD SING Y N 18 HRS CAD CAE DOUB Y N 19 HRS CAE BR SING N N 20 HRS CAC HAC SING N N 21 HRS CAD HAD SING N N 22 HRS CAL HAL SING N N 23 HRS CAM HAM SING N N 24 HRS CAO HAO SING N N 25 HRS CAP HAP SING N N 26 HRS NAH HAH 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 HRS SMILES ACDLabs 12.01 "c1(sc(cc1)Br)S(Nc2ccc(cc2)N(=O)=O)(=O)=O" HRS InChI InChI 1.03 "InChI=1S/C10H7BrN2O4S2/c11-9-5-6-10(18-9)19(16,17)12-7-1-3-8(4-2-7)13(14)15/h1-6,12H" HRS InChIKey InChI 1.03 XAKPASIXPSBWRB-UHFFFAOYSA-N HRS SMILES_CANONICAL CACTVS 3.385 "Brc1sc(cc1)[S](=O)(=O)Nc2ccc(cc2)[N](=O)=O" HRS SMILES CACTVS 3.385 "Brc1sc(cc1)[S](=O)(=O)Nc2ccc(cc2)[N](=O)=O" HRS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NS(=O)(=O)c2ccc(s2)Br)N(=O)=O" HRS SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NS(=O)(=O)c2ccc(s2)Br)N(=O)=O" # # 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 HRS "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromo-N-(4-nitrophenyl)thiophene-2-sulfonamide" HRS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-bromanyl-~{N}-(4-nitrophenyl)thiophene-2-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HRS "Create component" 2018-07-18 RCSB HRS "Initial release" 2019-04-24 RCSB ##