data_A1IWX
# 
_chem_comp.id                                    A1IWX 
_chem_comp.name                                  "(2~{R})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-[2-(4-sulfamoylphenyl)ethyl]-2-thiophen-2-yl-ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 Cl2 N3 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        556.482 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWX 
_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        9HQG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IWX C15  C1  C  0 1 Y N N N N N -5.716  4.408  15.302 -4.953 1.212  -1.334 C15  A1IWX 1  
A1IWX C17  C2  C  0 1 Y N N N N N -5.023  9.568  10.456 1.754  -2.181 -1.225 C17  A1IWX 2  
A1IWX C18  C3  C  0 1 Y N N N N N -6.011  10.342 11.072 1.531  -2.677 -2.443 C18  A1IWX 3  
A1IWX C19  C4  C  0 1 Y N N N N N -5.589  11.745 11.224 1.605  -4.057 -2.533 C19  A1IWX 4  
A1IWX C20  C5  C  0 1 Y N N N N N -4.341  11.961 10.742 1.888  -4.680 -1.388 C20  A1IWX 5  
A1IWX C24  C6  C  0 1 Y N N N N N -6.878  10.308 8.126  3.738  1.748  0.169  C24  A1IWX 6  
A1IWX C25  C7  C  0 1 Y N N N N N -7.948  11.157 7.909  4.806  2.580  -0.109 C25  A1IWX 7  
A1IWX C27  C8  C  0 1 Y N N N N N -9.273  10.718 8.018  5.959  2.060  -0.681 C27  A1IWX 8  
A1IWX O1   O1  O  0 1 N N N N N N -6.730  6.667  10.926 0.249  0.089  0.785  O1   A1IWX 9  
A1IWX C2   C9  C  0 1 N N N N N N -5.579  7.102  10.927 0.367  -0.351 -0.339 C2   A1IWX 10 
A1IWX N3   N1  N  0 1 N N N N N N -4.605  6.637  11.731 -0.721 -0.513 -1.118 N3   A1IWX 11 
A1IWX C4   C10 C  0 1 N N N N N N -4.844  5.576  12.702 -2.047 -0.157 -0.606 C4   A1IWX 12 
A1IWX C5   C11 C  0 1 N N N N N N -3.950  5.605  13.965 -3.100 -0.435 -1.681 C5   A1IWX 13 
A1IWX C6   C12 C  0 1 Y N N N N N -4.410  4.455  14.850 -4.464 -0.068 -1.155 C6   A1IWX 14 
A1IWX C7   C13 C  0 1 Y N N N N N -3.599  3.342  15.070 -5.225 -1.013 -0.492 C7   A1IWX 15 
A1IWX C8   C14 C  0 1 Y N N N N N -4.088  2.213  15.722 -6.476 -0.676 -0.009 C8   A1IWX 16 
A1IWX C9   C15 C  0 1 Y N N N N N -5.407  2.192  16.161 -6.966 0.604  -0.189 C9   A1IWX 17 
A1IWX S10  S1  S  0 1 N N N N N N -6.028  0.826  17.099 -8.561 1.032  0.426  S10  A1IWX 18 
A1IWX O11  O2  O  0 1 N N N N N N -5.427  0.935  18.405 -9.289 -0.183 0.532  O11  A1IWX 19 
A1IWX N12  N2  N  0 1 N N N N N N -5.454  -0.500 16.429 -8.356 1.592  1.971  N12  A1IWX 20 
A1IWX O13  O3  O  0 1 N N N N N N -7.493  0.924  16.997 -9.004 2.139  -0.347 O13  A1IWX 21 
A1IWX C14  C16 C  0 1 Y N N N N N -6.221  3.297  15.948 -6.202 1.550  -0.847 C14  A1IWX 22 
A1IWX C16  C17 C  0 1 N N R N N N -5.141  8.172  9.907  1.731  -0.718 -0.865 C16  A1IWX 23 
A1IWX S21  S2  S  0 1 Y N N N N N -3.618  10.513 10.085 2.073  -3.496 -0.101 S21  A1IWX 24 
A1IWX N22  N3  N  0 1 N N N N N N -5.983  8.120  8.700  2.739  -0.451 0.164  N22  A1IWX 25 
A1IWX C23  C18 C  0 1 Y N N N N N -7.109  8.984  8.473  3.822  0.392  -0.118 C23  A1IWX 26 
A1IWX CL26 CL1 CL 0 0 N N N N N N -7.621  12.817 7.541  4.705  4.274  0.255  CL26 A1IWX 27 
A1IWX O28  O4  O  0 1 N N N N N N -10.247 11.653 7.716  7.010  2.879  -0.955 O28  A1IWX 28 
A1IWX C29  C19 C  0 1 N N N N N N -11.616 11.261 7.742  8.165  2.277  -1.543 C29  A1IWX 29 
A1IWX C30  C20 C  0 1 Y N N N N N -9.500  9.375  8.370  6.040  0.707  -0.972 C30  A1IWX 30 
A1IWX C31  C21 C  0 1 Y N N N N N -8.414  8.516  8.591  4.978  -0.127 -0.684 C31  A1IWX 31 
A1IWX C32  C22 C  0 1 N N N N N N -5.471  7.323  7.717  2.625  -1.018 1.381  C32  A1IWX 32 
A1IWX C33  C23 C  0 1 N N N N N N -6.213  7.330  6.397  3.713  -0.826 2.406  C33  A1IWX 33 
A1IWX CL34 CL2 CL 0 0 N N N N N N -7.188  5.895  6.312  3.260  -1.677 3.930  CL34 A1IWX 34 
A1IWX O35  O5  O  0 1 N N N N N N -4.463  6.651  7.891  1.647  -1.683 1.652  O35  A1IWX 35 
A1IWX H15  H1  H  0 1 N N N N N N -6.358  5.262  15.146 -4.358 1.950  -1.852 H15  A1IWX 36 
A1IWX H18  H2  H  0 1 N N N N N N -6.967  9.958  11.397 1.308  -2.050 -3.294 H18  A1IWX 37 
A1IWX H19  H3  H  0 1 N N N N N N -6.204  12.514 11.669 1.444  -4.588 -3.460 H19  A1IWX 38 
A1IWX H20  H4  H  0 1 N N N N N N -3.848  12.922 10.762 1.985  -5.749 -1.270 H20  A1IWX 39 
A1IWX H24  H5  H  0 1 N N N N N N -5.867  10.674 8.026  2.840  2.152  0.614  H24  A1IWX 40 
A1IWX H3   H6  H  0 1 N N N N N N -3.689  7.032  11.660 -0.627 -0.865 -2.016 H3   A1IWX 41 
A1IWX H4A  H7  H  0 1 N N N N N N -5.892  5.647  13.029 -2.267 -0.752 0.280  H4A  A1IWX 42 
A1IWX H4B  H8  H  0 1 N N N N N N -4.682  4.613  12.196 -2.064 0.902  -0.346 H4B  A1IWX 43 
A1IWX H5B  H9  H  0 1 N N N N N N -2.894  5.471  13.686 -2.881 0.161  -2.567 H5B  A1IWX 44 
A1IWX H5A  H10 H  0 1 N N N N N N -4.071  6.562  14.493 -3.083 -1.493 -1.941 H5A  A1IWX 45 
A1IWX H7   H11 H  0 1 N N N N N N -2.574  3.356  14.729 -4.843 -2.013 -0.351 H7   A1IWX 46 
A1IWX H8   H12 H  0 1 N N N N N N -3.447  1.359  15.886 -7.072 -1.414 0.508  H8   A1IWX 47 
A1IWX H12B H13 H  0 0 N N N N N N -5.784  -1.298 16.933 -7.468 1.630  2.360  H12B A1IWX 48 
A1IWX H12A H14 H  0 0 N N N N N N -5.763  -0.554 15.479 -9.125 1.881  2.487  H12A A1IWX 49 
A1IWX H14  H15 H  0 1 N N N N N N -7.246  3.287  16.287 -6.584 2.550  -0.987 H14  A1IWX 50 
A1IWX H16  H16 H  0 1 N N N N N N -4.128  7.883  9.591  1.950  -0.122 -1.752 H16  A1IWX 51 
A1IWX H29C H17 H  0 0 N N N N N N -12.249 12.121 7.479  8.927  3.038  -1.709 H29C A1IWX 52 
A1IWX H29B H18 H  0 0 N N N N N N -11.779 10.450 7.016  8.557  1.511  -0.872 H29B A1IWX 53 
A1IWX H29A H19 H  0 0 N N N N N N -11.877 10.908 8.751  7.893  1.821  -2.494 H29A A1IWX 54 
A1IWX H30  H20 H  0 1 N N N N N N -10.510 9.006  8.470  6.938  0.303  -1.417 H30  A1IWX 55 
A1IWX H31  H21 H  0 1 N N N N N N -8.592  7.484  8.855  5.042  -1.181 -0.911 H31  A1IWX 56 
A1IWX H33A H22 H  0 0 N N N N N N -6.856  8.221  6.336  4.648  -1.237 2.025  H33A A1IWX 57 
A1IWX H33B H23 H  0 0 N N N N N N -5.493  7.340  5.566  3.839  0.237  2.608  H33B A1IWX 58 
# 
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 
A1IWX O1  C2   DOUB N N 1  
A1IWX C2  N3   SING N N 2  
A1IWX N3  C4   SING N N 3  
A1IWX C4  C5   SING N N 4  
A1IWX C5  C6   SING N N 5  
A1IWX C6  C7   DOUB Y N 6  
A1IWX C7  C8   SING Y N 7  
A1IWX C8  C9   DOUB Y N 8  
A1IWX C9  S10  SING N N 9  
A1IWX S10 O11  DOUB N N 10 
A1IWX S10 N12  SING N N 11 
A1IWX S10 O13  DOUB N N 12 
A1IWX C9  C14  SING Y N 13 
A1IWX C14 C15  DOUB Y N 14 
A1IWX C2  C16  SING N N 15 
A1IWX C16 C17  SING N N 16 
A1IWX C17 C18  DOUB Y N 17 
A1IWX C18 C19  SING Y N 18 
A1IWX C19 C20  DOUB Y N 19 
A1IWX C20 S21  SING Y N 20 
A1IWX C16 N22  SING N N 21 
A1IWX N22 C23  SING N N 22 
A1IWX C23 C24  DOUB Y N 23 
A1IWX C24 C25  SING Y N 24 
A1IWX C25 CL26 SING N N 25 
A1IWX C25 C27  DOUB Y N 26 
A1IWX C27 O28  SING N N 27 
A1IWX O28 C29  SING N N 28 
A1IWX C27 C30  SING Y N 29 
A1IWX C30 C31  DOUB Y N 30 
A1IWX N22 C32  SING N N 31 
A1IWX C32 C33  SING N N 32 
A1IWX C33 CL34 SING N N 33 
A1IWX C32 O35  DOUB N N 34 
A1IWX C15 C6   SING Y N 35 
A1IWX S21 C17  SING Y N 36 
A1IWX C31 C23  SING Y N 37 
A1IWX C15 H15  SING N N 38 
A1IWX C18 H18  SING N N 39 
A1IWX C19 H19  SING N N 40 
A1IWX C20 H20  SING N N 41 
A1IWX C24 H24  SING N N 42 
A1IWX N3  H3   SING N N 43 
A1IWX C4  H4A  SING N N 44 
A1IWX C4  H4B  SING N N 45 
A1IWX C5  H5B  SING N N 46 
A1IWX C5  H5A  SING N N 47 
A1IWX C7  H7   SING N N 48 
A1IWX C8  H8   SING N N 49 
A1IWX N12 H12B SING N N 50 
A1IWX N12 H12A SING N N 51 
A1IWX C14 H14  SING N N 52 
A1IWX C16 H16  SING N N 53 
A1IWX C29 H29C SING N N 54 
A1IWX C29 H29B SING N N 55 
A1IWX C29 H29A SING N N 56 
A1IWX C30 H30  SING N N 57 
A1IWX C31 H31  SING N N 58 
A1IWX C33 H33A SING N N 59 
A1IWX C33 H33B SING N N 60 
# 
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 
A1IWX InChI            InChI                1.06  "InChI=1S/C23H23Cl2N3O5S2/c1-33-19-9-6-16(13-18(19)25)28(21(29)14-24)22(20-3-2-12-34-20)23(30)27-11-10-15-4-7-17(8-5-15)35(26,31)32/h2-9,12-13,22H,10-11,14H2,1H3,(H,27,30)(H2,26,31,32)/t22-/m0/s1" 
A1IWX InChIKey         InChI                1.06  WURXSSHPNMZXLJ-QFIPXVFZSA-N                                                                                                                                                                          
A1IWX SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1Cl)N([C@H](C(=O)NCCc2ccc(cc2)[S](N)(=O)=O)c3sccc3)C(=O)CCl"                                                                                                                              
A1IWX SMILES           CACTVS               3.385 "COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccc(cc2)[S](N)(=O)=O)c3sccc3)C(=O)CCl"                                                                                                                               
A1IWX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1Cl)N([C@@H](c2cccs2)C(=O)NCCc3ccc(cc3)S(=O)(=O)N)C(=O)CCl"                                                                                                                               
A1IWX SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1Cl)N(C(c2cccs2)C(=O)NCCc3ccc(cc3)S(=O)(=O)N)C(=O)CCl"                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IWX 
_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        "(2~{R})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-[2-(4-sulfamoylphenyl)ethyl]-2-thiophen-2-yl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IWX "Create component" 2024-12-19 PDBE 
A1IWX "Initial release"  2025-12-24 RCSB 
# 
