data_A1EEQ
# 
_chem_comp.id                                    A1EEQ 
_chem_comp.name                                  "3-[[2-[(2,4-dichlorophenyl)amino]pyridin-3-yl]sulfonylamino]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H13 Cl2 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-30 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        438.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EEQ 
_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        9K7H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EEQ C13  C1  C  0 1 Y N N N N N 13.306 -0.003 18.562 -0.383 2.087  0.268  C13  A1EEQ 1  
A1EEQ C15  C2  C  0 1 Y N N N N N 12.840 -2.324 18.669 -0.220 3.191  2.372  C15  A1EEQ 2  
A1EEQ C20  C3  C  0 1 Y N N N N N 16.949 0.628  17.630 2.548  -0.121 -0.059 C20  A1EEQ 3  
A1EEQ C21  C4  C  0 1 Y N N N N N 17.685 -0.473 18.061 2.823  -0.456 1.260  C21  A1EEQ 4  
A1EEQ C22  C5  C  0 1 Y N N N N N 19.040 -0.560 17.772 3.977  -1.151 1.569  C22  A1EEQ 5  
A1EEQ C26  C6  C  0 1 Y N N N N N 17.583 1.632  16.934 3.433  -0.491 -1.066 C26  A1EEQ 6  
A1EEQ C04  C7  C  0 1 Y N N N N N 10.248 1.907  17.722 -2.630 -0.261 -0.257 C04  A1EEQ 7  
A1EEQ C05  C8  C  0 1 Y N N N N N 10.689 1.795  16.412 -2.492 0.116  1.074  C05  A1EEQ 8  
A1EEQ C06  C9  C  0 1 Y N N N N N 9.773  1.892  15.373 -3.415 -0.302 2.015  C06  A1EEQ 9  
A1EEQ C07  C10 C  0 1 Y N N N N N 8.427  2.122  15.628 -4.478 -1.097 1.639  C07  A1EEQ 10 
A1EEQ C08  C11 C  0 1 Y N N N N N 8.004  2.241  16.941 -4.626 -1.482 0.305  C08  A1EEQ 11 
A1EEQ C09  C12 C  0 1 N N N N N N 6.536  2.505  17.270 -5.764 -2.332 -0.100 C09  A1EEQ 12 
A1EEQ C12  C13 C  0 1 Y N N N N N 8.911  2.140  17.967 -3.695 -1.059 -0.645 C12  A1EEQ 13 
A1EEQ C14  C14 C  0 1 Y N N N N N 12.402 -1.017 18.825 -0.920 2.961  1.196  C14  A1EEQ 14 
A1EEQ C16  C15 C  0 1 Y N N N N N 14.144 -2.561 18.264 0.983  2.546  2.581  C16  A1EEQ 15 
A1EEQ C18  C16 C  0 1 Y N N N N N 14.600 -0.299 18.173 0.832  1.467  0.546  C18  A1EEQ 16 
A1EEQ C23  C17 C  0 1 Y N N N N N 19.638 0.457  17.050 4.858  -1.513 0.566  C23  A1EEQ 17 
A1EEQ C25  C18 C  0 1 Y N N N N N 18.922 1.554  16.636 4.584  -1.186 -0.751 C25  A1EEQ 18 
A1EEQ N03  N1  N  0 1 N N N N N N 11.112 1.816  18.885 -1.698 0.169  -1.204 N03  A1EEQ 19 
A1EEQ N17  N2  N  0 1 Y N N N N N 14.963 -1.553 18.026 1.469  1.713  1.681  N17  A1EEQ 20 
A1EEQ N19  N3  N  0 1 N N N N N N 15.534 0.790  17.908 1.381  0.582  -0.375 N19  A1EEQ 21 
A1EEQ O01  O1  O  0 1 N N N N N N 13.530 2.262  19.931 -2.420 2.529  -1.212 O01  A1EEQ 22 
A1EEQ O10  O2  O  0 1 N N N N N N 5.675  2.555  16.356 -5.890 -2.665 -1.261 O10  A1EEQ 23 
A1EEQ O11  O3  O  0 1 N N N N N N 6.189  2.688  18.461 -6.661 -2.738 0.819  O11  A1EEQ 24 
A1EEQ O28  O4  O  0 1 N N N N N N 13.290 2.544  17.644 -0.259 1.864  -2.276 O28  A1EEQ 25 
A1EEQ S02  S1  S  0 1 N N N N N N 12.806 1.728  18.762 -1.228 1.757  -1.242 S02  A1EEQ 26 
A1EEQ CL24 CL1 CL 0 0 N N N N N N 21.358 0.399  16.639 6.307  -2.385 0.959  CL24 A1EEQ 27 
A1EEQ CL27 CL2 CL 0 0 N N N N N N 16.659 3.039  16.379 3.089  -0.081 -2.718 CL27 A1EEQ 28 
A1EEQ H1   H1  H  0 1 N N N N N N 12.171 -3.149 18.861 -0.612 3.868  3.117  H1   A1EEQ 29 
A1EEQ H2   H2  H  0 1 N N N N N N 17.201 -1.260 18.621 2.136  -0.173 2.044  H2   A1EEQ 30 
A1EEQ H3   H3  H  0 1 N N N N N N 19.618 -1.409 18.106 4.191  -1.411 2.595  H3   A1EEQ 31 
A1EEQ H4   H4  H  0 1 N N N N N N 11.736 1.634  16.202 -1.661 0.738  1.374  H4   A1EEQ 32 
A1EEQ H5   H5  H  0 1 N N N N N N 10.112 1.787  14.353 -3.302 -0.006 3.047  H5   A1EEQ 33 
A1EEQ H6   H6  H  0 1 N N N N N N 7.721  2.207  14.815 -5.196 -1.422 2.378  H6   A1EEQ 34 
A1EEQ H7   H7  H  0 1 N N N N N N 8.570  2.245  18.986 -3.806 -1.349 -1.679 H7   A1EEQ 35 
A1EEQ H8   H8  H  0 1 N N N N N N 11.392 -0.799 19.140 -1.863 3.453  1.009  H8   A1EEQ 36 
A1EEQ H9   H9  H  0 1 N N N N N N 14.492 -3.576 18.142 1.531  2.723  3.495  H9   A1EEQ 37 
A1EEQ H10  H10 H  0 1 N N N N N N 19.406 2.346  16.083 5.272  -1.474 -1.533 H10  A1EEQ 38 
A1EEQ H11  H11 H  0 1 N N N N N N 10.916 2.624  19.440 -1.326 -0.462 -1.840 H11  A1EEQ 39 
A1EEQ H12  H12 H  0 1 N N N N N N 15.170 1.722  17.919 0.955  0.452  -1.236 H12  A1EEQ 40 
A1EEQ H13  H13 H  0 1 N N N N N N 5.254  2.850  18.497 -7.389 -3.294 0.506  H13  A1EEQ 41 
# 
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 
A1EEQ C06  C07 DOUB Y N 1  
A1EEQ C06  C05 SING Y N 2  
A1EEQ C07  C08 SING Y N 3  
A1EEQ O10  C09 DOUB N N 4  
A1EEQ CL27 C26 SING N N 5  
A1EEQ C05  C04 DOUB Y N 6  
A1EEQ C25  C26 DOUB Y N 7  
A1EEQ C25  C23 SING Y N 8  
A1EEQ CL24 C23 SING N N 9  
A1EEQ C26  C20 SING Y N 10 
A1EEQ C08  C09 SING N N 11 
A1EEQ C08  C12 DOUB Y N 12 
A1EEQ C23  C22 DOUB Y N 13 
A1EEQ C09  O11 SING N N 14 
A1EEQ C20  N19 SING N N 15 
A1EEQ C20  C21 DOUB Y N 16 
A1EEQ O28  S02 DOUB N N 17 
A1EEQ C04  C12 SING Y N 18 
A1EEQ C04  N03 SING N N 19 
A1EEQ C22  C21 SING Y N 20 
A1EEQ N19  C18 SING N N 21 
A1EEQ N17  C18 DOUB Y N 22 
A1EEQ N17  C16 SING Y N 23 
A1EEQ C18  C13 SING Y N 24 
A1EEQ C16  C15 DOUB Y N 25 
A1EEQ C13  S02 SING N N 26 
A1EEQ C13  C14 DOUB Y N 27 
A1EEQ C15  C14 SING Y N 28 
A1EEQ S02  N03 SING N N 29 
A1EEQ S02  O01 DOUB N N 30 
A1EEQ C15  H1  SING N N 31 
A1EEQ C21  H2  SING N N 32 
A1EEQ C22  H3  SING N N 33 
A1EEQ C05  H4  SING N N 34 
A1EEQ C06  H5  SING N N 35 
A1EEQ C07  H6  SING N N 36 
A1EEQ C12  H7  SING N N 37 
A1EEQ C14  H8  SING N N 38 
A1EEQ C16  H9  SING N N 39 
A1EEQ C25  H10 SING N N 40 
A1EEQ N03  H11 SING N N 41 
A1EEQ N19  H12 SING N N 42 
A1EEQ O11  H13 SING N N 43 
# 
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 
A1EEQ InChI            InChI                1.06  "InChI=1S/C18H13Cl2N3O4S/c19-12-6-7-15(14(20)10-12)22-17-16(5-2-8-21-17)28(26,27)23-13-4-1-3-11(9-13)18(24)25/h1-10,23H,(H,21,22)(H,24,25)" 
A1EEQ InChIKey         InChI                1.06  VNAUTIHXPAFTLF-UHFFFAOYSA-N                                                                                                                 
A1EEQ SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cccc(N[S](=O)(=O)c2cccnc2Nc3ccc(Cl)cc3Cl)c1"                                                                                       
A1EEQ SMILES           CACTVS               3.385 "OC(=O)c1cccc(N[S](=O)(=O)c2cccnc2Nc3ccc(Cl)cc3Cl)c1"                                                                                       
A1EEQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NS(=O)(=O)c2cccnc2Nc3ccc(cc3Cl)Cl)C(=O)O"                                                                                       
A1EEQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NS(=O)(=O)c2cccnc2Nc3ccc(cc3Cl)Cl)C(=O)O"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EEQ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-[[2-[(2,4-dichlorophenyl)amino]pyridin-3-yl]sulfonylamino]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EEQ "Create component" 2024-10-30 PDBC 
A1EEQ "Initial release"  2025-08-20 RCSB 
# 
