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 
# 
