data_A1ECY
# 
_chem_comp.id                                    A1ECY 
_chem_comp.name                                  "methyl 3-[[2-[(2,4-dichlorophenyl)amino]pyridin-3-yl]sulfonylamino]benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H15 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                     2024-10-03 
_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                        452.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ECY 
_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        9JSY 
_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 
A1ECY C10  C1  C  0 1 Y N N N N N -9.728  -15.219 -3.244 3.758  0.823  0.353  C10  A1ECY 1  
A1ECY C13  C2  C  0 1 Y N N N N N -12.335 -15.711 -2.377 3.172  -1.855 -0.068 C13  A1ECY 2  
A1ECY C21  C3  C  0 1 Y N N N N N -8.158  -11.795 -2.412 1.264  3.075  -1.657 C21  A1ECY 3  
A1ECY C22  C4  C  0 1 Y N N N N N -7.136  -11.442 -1.520 0.677  2.932  -2.907 C22  A1ECY 4  
A1ECY C26  C5  C  0 1 Y N N N N N -2.599  -11.543 -6.425 -4.373 0.093  -1.086 C26  A1ECY 5  
A1ECY C02  C6  C  0 1 Y N N N N N -4.552  -13.330 -7.222 -2.688 -0.575 1.009  C02  A1ECY 6  
A1ECY C03  C7  C  0 1 Y N N N N N -4.786  -12.483 -6.139 -2.343 0.453  0.139  C03  A1ECY 7  
A1ECY C05  C8  C  0 1 Y N N N N N -6.403  -12.163 -4.082 -0.523 1.760  -0.762 C05  A1ECY 8  
A1ECY C06  C9  C  0 1 Y N N N N N -7.758  -12.149 -3.699 0.652  2.478  -0.568 C06  A1ECY 9  
A1ECY C09  C10 C  0 1 Y N N N N N -10.718 -14.264 -3.429 2.578  0.287  0.853  C09  A1ECY 10 
A1ECY C11  C11 C  0 1 Y N N N N N -10.049 -16.433 -2.617 4.638  0.028  -0.358 C11  A1ECY 11 
A1ECY C12  C12 C  0 1 Y N N N N N -11.357 -16.680 -2.174 4.353  -1.305 -0.571 C12  A1ECY 12 
A1ECY C14  C13 C  0 1 N N N N N N -13.807 -15.906 -1.918 2.864  -3.282 -0.294 C14  A1ECY 13 
A1ECY C16  C14 C  0 1 N N N N N N -16.144 -15.423 -2.161 3.355  -5.448 -1.171 C16  A1ECY 14 
A1ECY C18  C15 C  0 1 Y N N N N N -12.019 -14.515 -3.001 2.279  -1.050 0.640  C18  A1ECY 15 
A1ECY C23  C16 C  0 1 Y N N N N N -5.805  -11.476 -1.971 -0.493 2.209  -3.026 C23  A1ECY 16 
A1ECY C25  C17 C  0 1 Y N N N N N -3.816  -11.577 -5.741 -3.194 0.788  -0.907 C25  A1ECY 17 
A1ECY C27  C18 C  0 1 Y N N N N N -2.376  -12.401 -7.497 -4.712 -0.933 -0.221 C27  A1ECY 18 
A1ECY C29  C19 C  0 1 Y N N N N N -3.345  -13.292 -7.914 -3.870 -1.267 0.825  C29  A1ECY 19 
A1ECY N04  N1  N  0 1 N N N N N N -6.098  -12.578 -5.466 -1.148 1.155  0.323  N04  A1ECY 20 
A1ECY N08  N2  N  0 1 N N N N N N -10.470 -12.955 -4.084 1.692  1.095  1.571  N08  A1ECY 21 
A1ECY N24  N3  N  0 1 Y N N N N N -5.473  -11.838 -3.218 -1.057 1.655  -1.970 N24  A1ECY 22 
A1ECY O15  O1  O  0 1 N N N N N N -14.800 -15.020 -2.408 3.723  -4.055 -0.987 O15  A1ECY 23 
A1ECY O17  O2  O  0 1 N N N N N N -14.088 -16.771 -1.164 1.836  -3.759 0.144  O17  A1ECY 24 
A1ECY O19  O3  O  0 1 N N N N N N -9.249  -11.576 -5.926 2.604  3.280  0.876  O19  A1ECY 25 
A1ECY O20  O4  O  0 1 N N N N N N -8.573  -13.760 -5.736 0.322  3.124  1.884  O20  A1ECY 26 
A1ECY S07  S1  S  0 1 N N N N N N -9.014  -12.618 -4.944 1.353  2.627  1.041  S07  A1ECY 27 
A1ECY CL01 CL1 CL 0 0 N N N N N N -5.801  -14.466 -7.751 -1.629 -0.998 2.318  CL01 A1ECY 28 
A1ECY CL28 CL2 CL 0 0 N N N N N N -0.823  -12.340 -8.358 -6.197 -1.804 -0.450 CL28 A1ECY 29 
A1ECY H1   H1  H  0 1 N N N N N N -8.719  -15.030 -3.580 3.987  1.866  0.516  H1   A1ECY 30 
A1ECY H2   H2  H  0 1 N N N N N N -9.197  -11.793 -2.118 2.179  3.635  -1.538 H2   A1ECY 31 
A1ECY H3   H3  H  0 1 N N N N N N -7.367  -11.150 -0.506 1.131  3.382  -3.777 H3   A1ECY 32 
A1ECY H4   H4  H  0 1 N N N N N N -1.829  -10.849 -6.121 -5.035 0.354  -1.899 H4   A1ECY 33 
A1ECY H5   H5  H  0 1 N N N N N N -9.284  -17.182 -2.475 5.551  0.452  -0.749 H5   A1ECY 34 
A1ECY H6   H6  H  0 1 N N N N N N -11.602 -17.610 -1.682 5.047  -1.924 -1.120 H6   A1ECY 35 
A1ECY H7   H7  H  0 1 N N N N N N -16.834 -14.674 -2.577 3.250  -5.927 -0.198 H7   A1ECY 36 
A1ECY H8   H8  H  0 1 N N N N N N -16.328 -16.397 -2.638 2.409  -5.506 -1.709 H8   A1ECY 37 
A1ECY H9   H9  H  0 1 N N N N N N -16.307 -15.509 -1.077 4.131  -5.955 -1.744 H9   A1ECY 38 
A1ECY H10  H10 H  0 1 N N N N N N -12.787 -13.772 -3.157 1.362  -1.469 1.027  H10  A1ECY 39 
A1ECY H11  H11 H  0 1 N N N N N N -5.018  -11.199 -1.285 -0.954 2.095  -3.997 H11  A1ECY 40 
A1ECY H12  H12 H  0 1 N N N N N N -3.999  -10.907 -4.914 -2.932 1.591  -1.579 H12  A1ECY 41 
A1ECY H13  H13 H  0 1 N N N N N N -3.170  -13.944 -8.757 -4.137 -2.068 1.498  H13  A1ECY 42 
A1ECY H14  H14 H  0 1 N N N N N N -6.852  -12.960 -5.999 -0.754 1.220  1.207  H14  A1ECY 43 
A1ECY H15  H15 H  0 1 N N N N N N -10.534 -12.266 -3.362 1.276  0.758  2.380  H15  A1ECY 44 
# 
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 
A1ECY CL28 C27 SING N N 1  
A1ECY C29  C27 DOUB Y N 2  
A1ECY C29  C02 SING Y N 3  
A1ECY CL01 C02 SING N N 4  
A1ECY C27  C26 SING Y N 5  
A1ECY C02  C03 DOUB Y N 6  
A1ECY C26  C25 DOUB Y N 7  
A1ECY C03  C25 SING Y N 8  
A1ECY C03  N04 SING N N 9  
A1ECY O19  S07 DOUB N N 10 
A1ECY O20  S07 DOUB N N 11 
A1ECY N04  C05 SING N N 12 
A1ECY S07  N08 SING N N 13 
A1ECY S07  C06 SING N N 14 
A1ECY N08  C09 SING N N 15 
A1ECY C05  C06 DOUB Y N 16 
A1ECY C05  N24 SING Y N 17 
A1ECY C06  C21 SING Y N 18 
A1ECY C09  C10 DOUB Y N 19 
A1ECY C09  C18 SING Y N 20 
A1ECY C10  C11 SING Y N 21 
A1ECY N24  C23 DOUB Y N 22 
A1ECY C18  C13 DOUB Y N 23 
A1ECY C11  C12 DOUB Y N 24 
A1ECY C21  C22 DOUB Y N 25 
A1ECY O15  C16 SING N N 26 
A1ECY O15  C14 SING N N 27 
A1ECY C13  C12 SING Y N 28 
A1ECY C13  C14 SING N N 29 
A1ECY C23  C22 SING Y N 30 
A1ECY C14  O17 DOUB N N 31 
A1ECY C10  H1  SING N N 32 
A1ECY C21  H2  SING N N 33 
A1ECY C22  H3  SING N N 34 
A1ECY C26  H4  SING N N 35 
A1ECY C11  H5  SING N N 36 
A1ECY C12  H6  SING N N 37 
A1ECY C16  H7  SING N N 38 
A1ECY C16  H8  SING N N 39 
A1ECY C16  H9  SING N N 40 
A1ECY C18  H10 SING N N 41 
A1ECY C23  H11 SING N N 42 
A1ECY C25  H12 SING N N 43 
A1ECY C29  H13 SING N N 44 
A1ECY N04  H14 SING N N 45 
A1ECY N08  H15 SING N N 46 
# 
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 
A1ECY InChI            InChI                1.06  "InChI=1S/C19H15Cl2N3O4S/c1-28-19(25)12-4-2-5-14(10-12)24-29(26,27)17-6-3-9-22-18(17)23-16-8-7-13(20)11-15(16)21/h2-11,24H,1H3,(H,22,23)" 
A1ECY InChIKey         InChI                1.06  WKPVOSRSRJWSNO-UHFFFAOYSA-N                                                                                                               
A1ECY SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1cccc(N[S](=O)(=O)c2cccnc2Nc3ccc(Cl)cc3Cl)c1"                                                                                    
A1ECY SMILES           CACTVS               3.385 "COC(=O)c1cccc(N[S](=O)(=O)c2cccnc2Nc3ccc(Cl)cc3Cl)c1"                                                                                    
A1ECY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cccc(c1)NS(=O)(=O)c2cccnc2Nc3ccc(cc3Cl)Cl"                                                                                      
A1ECY SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cccc(c1)NS(=O)(=O)c2cccnc2Nc3ccc(cc3Cl)Cl"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1ECY 
_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        "methyl 3-[[2-[(2,4-dichlorophenyl)amino]pyridin-3-yl]sulfonylamino]benzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ECY "Create component" 2024-10-03 PDBC 
A1ECY "Initial release"  2025-08-20 RCSB 
# 
