data_A1IWY
# 
_chem_comp.id                                    A1IWY 
_chem_comp.name                                  "~{N}-(3-chloranyl-4-methoxy-phenyl)-~{N}-[(1~{S})-2-oxidanylidene-2-[(phenylmethyl)amino]-1-(4-sulfamoylphenyl)ethyl]-3-trimethylsilyl-prop-2-ynamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H30 Cl N3 O5 S Si" 
_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                        584.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWY 
_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        9HQ3 
_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 
A1IWY O1   O1  O  0 1 N N N N N N -1.949 6.066  13.275 0.660  -2.861 0.787  O1   A1IWY 1  
A1IWY C2   C1  C  0 1 N N N N N N -2.927 6.337  13.957 1.318  -2.213 0.002  C2   A1IWY 2  
A1IWY N3   N1  N  0 1 N N N N N N -2.819 7.220  14.918 2.657  -2.362 -0.039 N3   A1IWY 3  
A1IWY C4   C2  C  0 1 N N N N N N -1.553 7.939  15.070 3.317  -3.307 0.865  C4   A1IWY 4  
A1IWY C5   C3  C  0 1 Y N N N N N -1.416 9.265  14.352 4.803  -3.284 0.618  C5   A1IWY 5  
A1IWY C6   C4  C  0 1 Y N N N N N -0.704 10.289 14.955 5.607  -2.407 1.322  C6   A1IWY 6  
A1IWY C7   C5  C  0 1 Y N N N N N -0.766 11.583 14.460 6.970  -2.385 1.097  C7   A1IWY 7  
A1IWY C8   C6  C  0 1 Y N N N N N -1.537 11.864 13.350 7.530  -3.241 0.167  C8   A1IWY 8  
A1IWY C9   C7  C  0 1 Y N N N N N -2.242 10.855 12.737 6.727  -4.119 -0.537 C9   A1IWY 9  
A1IWY C10  C8  C  0 1 Y N N N N N -2.179 9.560  13.231 5.364  -4.143 -0.308 C10  A1IWY 10 
A1IWY C11  C9  C  0 1 N N S N N N -4.296 5.716  13.622 0.639  -1.245 -0.932 C11  A1IWY 11 
A1IWY N12  N2  N  0 1 N N N N N N -4.368 5.376  12.175 -0.807 -1.272 -0.697 N12  A1IWY 12 
A1IWY C13  C10 C  0 1 Y N N N N N -4.146 4.021  11.743 -1.456 -0.136 -0.196 C13  A1IWY 13 
A1IWY C14  C11 C  0 1 Y N N N N N -2.854 3.591  11.447 -1.591 0.994  -0.991 C14  A1IWY 14 
A1IWY C15  C12 C  0 1 Y N N N N N -2.646 2.260  11.155 -2.232 2.113  -0.496 C15  A1IWY 15 
A1IWY CL16 CL1 CL 0 0 N N N N N N -1.028 1.706  10.904 -2.402 3.526  -1.490 CL16 A1IWY 16 
A1IWY C17  C13 C  0 1 Y N N N N N -3.686 1.343  11.139 -2.740 2.108  0.795  C17  A1IWY 17 
A1IWY O18  O2  O  0 1 N N N N N N -3.342 0.044  10.897 -3.371 3.210  1.282  O18  A1IWY 18 
A1IWY C19  C14 C  0 1 N N N N N N -4.364 -0.936 11.016 -3.869 3.135  2.619  C19  A1IWY 19 
A1IWY C20  C15 C  0 1 Y N N N N N -4.963 1.771  11.425 -2.605 0.979  1.590  C20  A1IWY 20 
A1IWY C21  C16 C  0 1 Y N N N N N -5.193 3.103  11.722 -1.969 -0.142 1.095  C21  A1IWY 21 
A1IWY C22  C17 C  0 1 N N N N N N -4.563 6.374  11.209 -1.512 -2.389 -0.962 C22  A1IWY 22 
A1IWY C23  C18 C  0 1 N N N N N N -5.209 7.672  11.149 -2.904 -2.452 -0.632 C23  A1IWY 23 
A1IWY C24  C19 C  0 1 N N N N N N -5.688 8.672  10.641 -4.046 -2.504 -0.361 C24  A1IWY 24 
A1IWY SI25 SI1 SI 0 0 N N N N N N -6.182 9.640  9.146  -5.892 -2.588 0.077  SI25 A1IWY 25 
A1IWY C26  C20 C  0 1 N N N N N N -6.252 11.441 9.604  -6.572 -4.252 -0.412 C26  A1IWY 26 
A1IWY C27  C21 C  0 1 N N N N N N -4.918 9.355  7.817  -6.107 -2.344 1.911  C27  A1IWY 27 
A1IWY C28  C22 C  0 1 N N N N N N -7.818 8.979  8.550  -6.809 -1.249 -0.839 C28  A1IWY 28 
A1IWY O29  O3  O  0 1 N N N N N N -4.166 6.024  10.105 -0.967 -3.344 -1.481 O29  A1IWY 29 
A1IWY C30  C23 C  0 1 Y N N N N N -4.664 4.521  14.522 1.163  0.146  -0.683 C30  A1IWY 30 
A1IWY C31  C24 C  0 1 Y N N N N N -5.945 4.401  15.033 1.828  0.825  -1.687 C31  A1IWY 31 
A1IWY C32  C25 C  0 1 Y N N N N N -6.338 3.289  15.757 2.308  2.100  -1.458 C32  A1IWY 32 
A1IWY C33  C26 C  0 1 Y N N N N N -5.429 2.263  15.983 2.124  2.697  -0.225 C33  A1IWY 33 
A1IWY S34  S1  S  0 1 N N N N N N -5.978 0.841  16.887 2.737  4.323  0.067  S34  A1IWY 34 
A1IWY O35  O4  O  0 1 N N N N N N -5.442 0.948  18.234 3.793  4.527  -0.862 O35  A1IWY 35 
A1IWY N36  N3  N  0 1 N N N N N N -5.406 -0.462 16.205 1.535  5.383  -0.352 N36  A1IWY 36 
A1IWY O37  O5  O  0 1 N N N N N N -7.412 0.826  16.800 2.905  4.442  1.473  O37  A1IWY 37 
A1IWY C38  C27 C  0 1 Y N N N N N -4.124 2.371  15.486 1.458  2.019  0.779  C38  A1IWY 38 
A1IWY C39  C28 C  0 1 Y N N N N N -3.762 3.494  14.758 0.974  0.745  0.549  C39  A1IWY 39 
A1IWY H3   H1  H  0 1 N N N N N N -3.585 7.399  15.535 3.184  -1.844 -0.668 H3   A1IWY 40 
A1IWY H4A  H2  H  0 1 N N N N N N -1.408 8.128  16.144 3.115  -3.023 1.898  H4A  A1IWY 41 
A1IWY H4B  H3  H  0 1 N N N N N N -0.753 7.280  14.702 2.934  -4.312 0.682  H4B  A1IWY 42 
A1IWY H6   H4  H  0 1 N N N N N N -0.094 10.077 15.820 5.169  -1.738 2.049  H6   A1IWY 43 
A1IWY H7   H5  H  0 1 N N N N N N -0.210 12.372 14.944 7.598  -1.699 1.646  H7   A1IWY 44 
A1IWY H8   H6  H  0 1 N N N N N N -1.586 12.872 12.965 8.596  -3.224 -0.010 H8   A1IWY 45 
A1IWY H9   H7  H  0 1 N N N N N N -2.846 11.071 11.869 7.165  -4.787 -1.264 H9   A1IWY 46 
A1IWY H10  H8  H  0 1 N N N N N N -2.730 8.773  12.738 4.736  -4.829 -0.858 H10  A1IWY 47 
A1IWY H11  H9  H  0 1 N N N N N N -5.049 6.495  13.811 0.844  -1.531 -1.964 H11  A1IWY 48 
A1IWY H14  H10 H  0 1 N N N N N N -2.030 4.289  11.446 -1.195 0.998  -1.996 H14  A1IWY 49 
A1IWY H19B H11 H  0 0 N N N N N N -3.947 -1.930 10.795 -4.596 2.326  2.691  H19B A1IWY 50 
A1IWY H19A H12 H  0 0 N N N N N N -4.764 -0.926 12.041 -3.043 2.944  3.305  H19A A1IWY 51 
A1IWY H19C H13 H  0 0 N N N N N N -5.172 -0.711 10.305 -4.348 4.078  2.882  H19C A1IWY 52 
A1IWY H20  H14 H  0 1 N N N N N N -5.783 1.069  11.418 -3.001 0.976  2.595  H20  A1IWY 53 
A1IWY H21  H15 H  0 1 N N N N N N -6.197 3.435  11.940 -1.865 -1.021 1.713  H21  A1IWY 54 
A1IWY H26B H16 H  0 0 N N N N N N -6.545 12.033 8.724  -6.036 -5.035 0.123  H26B A1IWY 55 
A1IWY H26C H17 H  0 0 N N N N N N -6.990 11.587 10.406 -7.631 -4.300 -0.161 H26C A1IWY 56 
A1IWY H26A H18 H  0 0 N N N N N N -5.262 11.769 9.953  -6.446 -4.394 -1.486 H26A A1IWY 57 
A1IWY H27C H19 H  0 0 N N N N N N -5.196 9.924  6.918  -5.710 -1.370 2.198  H27C A1IWY 58 
A1IWY H27B H20 H  0 0 N N N N N N -3.932 9.689  8.172  -7.167 -2.392 2.163  H27B A1IWY 59 
A1IWY H27A H21 H  0 0 N N N N N N -4.877 8.283  7.574  -5.571 -3.127 2.447  H27A A1IWY 60 
A1IWY H28C H22 H  0 0 N N N N N N -8.137 9.538  7.658  -6.683 -1.391 -1.912 H28C A1IWY 61 
A1IWY H28A H23 H  0 0 N N N N N N -7.712 7.914  8.296  -7.869 -1.297 -0.587 H28A A1IWY 62 
A1IWY H28B H24 H  0 0 N N N N N N -8.571 9.094  9.344  -6.412 -0.275 -0.552 H28B A1IWY 63 
A1IWY H31  H25 H  0 1 N N N N N N -6.656 5.196  14.862 1.972  0.358  -2.650 H31  A1IWY 64 
A1IWY H32  H26 H  0 1 N N N N N N -7.344 3.219  16.144 2.828  2.630  -2.242 H32  A1IWY 65 
A1IWY H36B H27 H  0 0 N N N N N N -5.714 -1.267 16.712 0.688  5.048  -0.686 H36B A1IWY 66 
A1IWY H36A H28 H  0 0 N N N N N N -5.735 -0.517 15.262 1.678  6.338  -0.262 H36A A1IWY 67 
A1IWY H38  H29 H  0 1 N N N N N N -3.405 1.586  15.668 1.313  2.486  1.742  H38  A1IWY 68 
A1IWY H39  H30 H  0 1 N N N N N N -2.758 3.571  14.367 0.453  0.215  1.333  H39  A1IWY 69 
# 
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 
A1IWY O1   C2   DOUB N N 1  
A1IWY C2   N3   SING N N 2  
A1IWY N3   C4   SING N N 3  
A1IWY C4   C5   SING N N 4  
A1IWY C5   C6   DOUB Y N 5  
A1IWY C6   C7   SING Y N 6  
A1IWY C7   C8   DOUB Y N 7  
A1IWY C8   C9   SING Y N 8  
A1IWY C9   C10  DOUB Y N 9  
A1IWY C2   C11  SING N N 10 
A1IWY C11  N12  SING N N 11 
A1IWY N12  C13  SING N N 12 
A1IWY C13  C14  DOUB Y N 13 
A1IWY C14  C15  SING Y N 14 
A1IWY C15  CL16 SING N N 15 
A1IWY C15  C17  DOUB Y N 16 
A1IWY C17  O18  SING N N 17 
A1IWY O18  C19  SING N N 18 
A1IWY C17  C20  SING Y N 19 
A1IWY C20  C21  DOUB Y N 20 
A1IWY N12  C22  SING N N 21 
A1IWY C22  C23  SING N N 22 
A1IWY C23  C24  TRIP N N 23 
A1IWY C24  SI25 SING N N 24 
A1IWY SI25 C26  SING N N 25 
A1IWY SI25 C27  SING N N 26 
A1IWY SI25 C28  SING N N 27 
A1IWY C22  O29  DOUB N N 28 
A1IWY C11  C30  SING N N 29 
A1IWY C30  C31  DOUB Y N 30 
A1IWY C31  C32  SING Y N 31 
A1IWY C32  C33  DOUB Y N 32 
A1IWY C33  S34  SING N N 33 
A1IWY S34  O35  DOUB N N 34 
A1IWY S34  N36  SING N N 35 
A1IWY S34  O37  DOUB N N 36 
A1IWY C33  C38  SING Y N 37 
A1IWY C38  C39  DOUB Y N 38 
A1IWY C10  C5   SING Y N 39 
A1IWY C21  C13  SING Y N 40 
A1IWY C39  C30  SING Y N 41 
A1IWY N3   H3   SING N N 42 
A1IWY C4   H4A  SING N N 43 
A1IWY C4   H4B  SING N N 44 
A1IWY C6   H6   SING N N 45 
A1IWY C7   H7   SING N N 46 
A1IWY C8   H8   SING N N 47 
A1IWY C9   H9   SING N N 48 
A1IWY C10  H10  SING N N 49 
A1IWY C11  H11  SING N N 50 
A1IWY C14  H14  SING N N 51 
A1IWY C19  H19B SING N N 52 
A1IWY C19  H19A SING N N 53 
A1IWY C19  H19C SING N N 54 
A1IWY C20  H20  SING N N 55 
A1IWY C21  H21  SING N N 56 
A1IWY C26  H26B SING N N 57 
A1IWY C26  H26C SING N N 58 
A1IWY C26  H26A SING N N 59 
A1IWY C27  H27C SING N N 60 
A1IWY C27  H27B SING N N 61 
A1IWY C27  H27A SING N N 62 
A1IWY C28  H28C SING N N 63 
A1IWY C28  H28A SING N N 64 
A1IWY C28  H28B SING N N 65 
A1IWY C31  H31  SING N N 66 
A1IWY C32  H32  SING N N 67 
A1IWY N36  H36B SING N N 68 
A1IWY N36  H36A SING N N 69 
A1IWY C38  H38  SING N N 70 
A1IWY C39  H39  SING N N 71 
# 
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 
A1IWY InChI            InChI                1.06  "InChI=1S/C28H30ClN3O5SSi/c1-37-25-15-12-22(18-24(25)29)32(26(33)16-17-39(2,3)4)27(21-10-13-23(14-11-21)38(30,35)36)28(34)31-19-20-8-6-5-7-9-20/h5-15,18,27H,19H2,1-4H3,(H,31,34)(H2,30,35,36)/t27-/m1/s1" 
A1IWY InChIKey         InChI                1.06  SCSIQQONVAYEDI-HHHXNRCGSA-N                                                                                                                                                                                
A1IWY SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1Cl)N([C@H](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)C#C[Si](C)(C)C"                                                                                                                         
A1IWY SMILES           CACTVS               3.385 "COc1ccc(cc1Cl)N([CH](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)C#C[Si](C)(C)C"                                                                                                                          
A1IWY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1Cl)N([C@@H](c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)C#C[Si](C)(C)C"                                                                                                                          
A1IWY SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1Cl)N(C(c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)C#C[Si](C)(C)C"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IWY 
_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        "~{N}-(3-chloranyl-4-methoxy-phenyl)-~{N}-[(1~{S})-2-oxidanylidene-2-[(phenylmethyl)amino]-1-(4-sulfamoylphenyl)ethyl]-3-trimethylsilyl-prop-2-ynamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IWY "Create component" 2024-12-19 PDBE 
A1IWY "Initial release"  2025-12-24 RCSB 
# 
