data_9DE # _chem_comp.id 9DE _chem_comp.name "4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 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 2017-05-10 _chem_comp.pdbx_modified_date 2018-01-12 _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 391.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9DE _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 5NXI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9DE CAA C1 C 0 1 Y N N -5.853 6.132 14.942 1.924 0.859 -1.655 CAA 9DE 1 9DE CAB C2 C 0 1 Y N N -6.271 5.008 15.622 2.802 -0.184 -1.436 CAB 9DE 2 9DE CAC C3 C 0 1 Y N N -5.393 3.983 15.974 3.306 -0.411 -0.168 CAC 9DE 3 9DE SAR S1 S 0 1 N N N -6.028 2.635 16.870 4.426 -1.743 0.107 SAR 9DE 4 9DE OAS O1 O 0 1 N N N -5.492 2.770 18.267 4.329 -2.070 1.487 OAS 9DE 5 9DE OAT O2 O 0 1 N N N -7.505 2.709 16.809 4.195 -2.684 -0.933 OAT 9DE 6 9DE NAU N1 N 0 1 N N N -5.469 1.259 16.203 5.955 -1.153 -0.127 NAU 9DE 7 9DE CAD C4 C 0 1 Y N N -4.033 4.123 15.649 2.932 0.405 0.884 CAD 9DE 8 9DE CAE C5 C 0 1 Y N N -3.592 5.257 14.945 2.053 1.449 0.672 CAE 9DE 9 9DE CAF C6 C 0 1 Y N N -4.510 6.300 14.583 1.551 1.684 -0.602 CAF 9DE 10 9DE NAG N2 N 0 1 N N N -4.211 7.439 13.871 0.663 2.740 -0.820 NAG 9DE 11 9DE SAH S2 S 0 1 N N N -2.673 7.755 13.322 -0.604 2.984 0.219 SAH 9DE 12 9DE OAI O3 O 0 1 N N N -1.591 7.473 14.398 -0.049 3.024 1.526 OAI 9DE 13 9DE OAJ O4 O 0 1 N N N -2.349 6.879 12.096 -1.375 4.044 -0.331 OAJ 9DE 14 9DE CAK C7 C 0 1 Y N N -2.593 9.441 13.097 -1.618 1.545 0.152 CAK 9DE 15 9DE CAL C8 C 0 1 Y N N -2.070 10.219 14.128 -1.450 0.538 1.084 CAL 9DE 16 9DE CAM C9 C 0 1 Y N N -2.041 11.587 13.950 -2.246 -0.591 1.033 CAM 9DE 17 9DE CAN C10 C 0 1 Y N N -2.540 12.131 12.779 -3.211 -0.713 0.049 CAN 9DE 18 9DE BR BR1 BR 0 0 N N N -2.497 13.931 12.609 -4.300 -2.257 -0.021 BR 9DE 19 9DE CAO C11 C 0 1 Y N N -3.069 11.362 11.755 -3.378 0.295 -0.883 CAO 9DE 20 9DE CAP C12 C 0 1 Y N N -3.101 9.992 11.932 -2.586 1.426 -0.828 CAP 9DE 21 9DE H1 H1 H 0 1 N N N -6.572 6.895 14.682 1.532 1.036 -2.646 H1 9DE 22 9DE H2 H2 H 0 1 N N N -7.313 4.918 15.891 3.096 -0.823 -2.255 H2 9DE 23 9DE H3 H3 H 0 1 N N N -5.826 0.474 16.709 6.702 -1.533 0.362 H3 9DE 24 9DE H4 H4 H 0 1 N N N -5.767 1.206 15.250 6.105 -0.428 -0.753 H4 9DE 25 9DE H5 H5 H 0 1 N N N -3.327 3.360 15.940 3.327 0.225 1.873 H5 9DE 26 9DE H6 H6 H 0 1 N N N -2.550 5.345 14.673 1.762 2.086 1.494 H6 9DE 27 9DE H7 H7 H 0 1 N N N -4.463 8.210 14.456 0.788 3.329 -1.580 H7 9DE 28 9DE H8 H8 H 0 1 N N N -1.700 9.766 15.036 -0.697 0.633 1.852 H8 9DE 29 9DE H9 H9 H 0 1 N N N -1.633 12.228 14.718 -2.115 -1.378 1.761 H9 9DE 30 9DE H10 H10 H 0 1 N N N -3.443 11.817 10.850 -4.134 0.202 -1.649 H10 9DE 31 9DE H11 H11 H 0 1 N N N -3.519 9.355 11.167 -2.716 2.213 -1.556 H11 9DE 32 # 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 9DE CAO CAP DOUB Y N 1 9DE CAO CAN SING Y N 2 9DE CAP CAK SING Y N 3 9DE OAJ SAH DOUB N N 4 9DE BR CAN SING N N 5 9DE CAN CAM DOUB Y N 6 9DE CAK SAH SING N N 7 9DE CAK CAL DOUB Y N 8 9DE SAH NAG SING N N 9 9DE SAH OAI DOUB N N 10 9DE NAG CAF SING N N 11 9DE CAM CAL SING Y N 12 9DE CAF CAA DOUB Y N 13 9DE CAF CAE SING Y N 14 9DE CAA CAB SING Y N 15 9DE CAE CAD DOUB Y N 16 9DE CAB CAC DOUB Y N 17 9DE CAD CAC SING Y N 18 9DE CAC SAR SING N N 19 9DE NAU SAR SING N N 20 9DE OAT SAR DOUB N N 21 9DE SAR OAS DOUB N N 22 9DE CAA H1 SING N N 23 9DE CAB H2 SING N N 24 9DE NAU H3 SING N N 25 9DE NAU H4 SING N N 26 9DE CAD H5 SING N N 27 9DE CAE H6 SING N N 28 9DE NAG H7 SING N N 29 9DE CAL H8 SING N N 30 9DE CAM H9 SING N N 31 9DE CAO H10 SING N N 32 9DE CAP H11 SING N N 33 # 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 9DE InChI InChI 1.03 "InChI=1S/C12H11BrN2O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,(H2,14,16,17)" 9DE InChIKey InChI 1.03 NLJFWGABSSGIJO-UHFFFAOYSA-N 9DE SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(N[S](=O)(=O)c2ccc(Br)cc2)cc1" 9DE SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(N[S](=O)(=O)c2ccc(Br)cc2)cc1" 9DE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NS(=O)(=O)c2ccc(cc2)Br)S(=O)(=O)N" 9DE SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NS(=O)(=O)c2ccc(cc2)Br)S(=O)(=O)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 9DE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9DE "Create component" 2017-05-10 EBI 9DE "Initial release" 2018-01-17 RCSB #