data_A1IWE
# 
_chem_comp.id                                    A1IWE 
_chem_comp.name                                  "1-[4-[2-[(4-bromanyl-2-methyl-phenyl)amino]ethanoyl]piperazin-1-yl]propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 Br N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_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                        368.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWE 
_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        9HMR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IWE N1   N1  N  0 1 N N N N N N 5.858  28.554 42.533 -0.757 1.333  0.072  N1   A1IWE 1  
A1IWE C4   C1  C  0 1 Y N N N N N 8.544  31.067 42.843 -4.411 1.036  -0.189 C4   A1IWE 2  
A1IWE C5   C2  C  0 1 Y N N N N N 9.414  30.405 43.690 -4.576 -0.327 -0.014 C5   A1IWE 3  
A1IWE C6   C3  C  0 1 Y N N N N N 9.137  29.132 44.162 -3.474 -1.139 0.189  C6   A1IWE 4  
A1IWE C7   C4  C  0 1 Y N N N N N 7.960  28.511 43.770 -2.207 -0.591 0.218  C7   A1IWE 5  
A1IWE C10  C5  C  0 1 N N N N N N 3.153  25.359 44.659 4.092  1.543  0.453  C10  A1IWE 6  
A1IWE C13  C6  C  0 1 N N N N N N 1.846  25.525 42.112 3.929  -1.295 -0.367 C13  A1IWE 7  
A1IWE C15  C7  C  0 1 N N N N N N 2.367  24.187 44.145 5.052  0.966  -0.594 C15  A1IWE 8  
A1IWE C17  C8  C  0 1 N N N N N N -0.304 23.081 44.148 7.617  -0.223 -0.213 C17  A1IWE 9  
A1IWE C20  C9  C  0 1 N N N N N N 5.065  26.297 43.429 1.661  1.316  0.279  C20  A1IWE 10 
A1IWE C22  C10 C  0 1 N N N N N N 5.657  27.140 42.260 0.410  0.475  0.293  C22  A1IWE 11 
A1IWE C2   C11 C  0 1 Y N N N N N 7.065  29.161 42.911 -2.038 0.776  0.043  C2   A1IWE 12 
A1IWE C3   C12 C  0 1 Y N N N N N 7.355  30.460 42.440 -3.146 1.589  -0.166 C3   A1IWE 13 
A1IWE BR8  BR1 BR 0 0 N N N N N N 11.049 31.254 44.179 -6.310 -1.081 -0.053 BR8  A1IWE 14 
A1IWE C9   C13 C  0 1 N N N N N N 6.410  31.201 41.529 -2.967 3.073  -0.357 C9   A1IWE 15 
A1IWE N11  N2  N  0 1 N N N N N N 3.727  26.111 43.547 2.863  0.736  0.464  N11  A1IWE 16 
A1IWE C12  C14 C  0 1 N N N N N N 2.649  26.641 42.712 2.970  -0.714 0.679  C12  A1IWE 17 
A1IWE N14  N3  N  0 1 N N N N N N 1.362  24.604 43.149 5.163  -0.484 -0.380 N14  A1IWE 18 
A1IWE C16  C15 C  0 1 N N N N N N 0.107  24.090 43.088 6.366  -1.063 -0.197 C16  A1IWE 19 
A1IWE O18  O1  O  0 1 N N N N N N -0.674 24.404 42.211 6.442  -2.260 -0.018 O18  A1IWE 20 
A1IWE C19  C16 C  0 1 N N N N N N -1.772 22.757 44.066 8.836  -1.118 0.018  C19  A1IWE 21 
A1IWE O21  O2  O  0 1 N N N N N N 5.841  25.808 44.223 1.585  2.513  0.102  O21  A1IWE 22 
A1IWE H1   H1  H  0 1 N N N N N N 5.580  29.024 41.695 -0.641 2.288  -0.050 H1   A1IWE 23 
A1IWE H4   H2  H  0 1 N N N N N N 8.787  32.059 42.492 -5.273 1.668  -0.347 H4   A1IWE 24 
A1IWE H6   H3  H  0 1 N N N N N N 9.827  28.631 44.825 -3.606 -2.202 0.325  H6   A1IWE 25 
A1IWE H7   H4  H  0 1 N N N N N N 7.732  27.519 44.130 -1.347 -1.226 0.377  H7   A1IWE 26 
A1IWE H10B H5  H  0 0 N N N N N N 3.963  24.996 45.308 4.560  1.510  1.437  H10B A1IWE 27 
A1IWE H10A H6  H  0 0 N N N N N N 2.487  26.017 45.237 3.849  2.575  0.198  H10A A1IWE 28 
A1IWE H13A H7  H  0 0 N N N N N N 0.983  25.950 41.578 4.171  -2.326 -0.109 H13A A1IWE 29 
A1IWE H13B H8  H  0 0 N N N N N N 2.478  24.969 41.404 3.461  -1.262 -1.351 H13B A1IWE 30 
A1IWE H15B H9  H  0 0 N N N N N N 1.854  23.703 44.989 4.664  1.160  -1.594 H15B A1IWE 31 
A1IWE H15A H10 H  0 0 N N N N N N 3.058  23.471 43.677 6.033  1.430  -0.486 H15A A1IWE 32 
A1IWE H17A H11 H  0 0 N N N N N N 0.274  22.156 44.004 7.709  0.274  -1.179 H17A A1IWE 33 
A1IWE H17B H12 H  0 0 N N N N N N -0.086 23.499 45.142 7.562  0.526  0.577  H17B A1IWE 34 
A1IWE H22A H13 H  0 0 N N N N N N 4.971  27.056 41.404 0.317  -0.023 1.258  H22A A1IWE 35 
A1IWE H22B H14 H  0 0 N N N N N N 6.632  26.707 41.993 0.466  -0.273 -0.498 H22B A1IWE 36 
A1IWE H9A  H15 H  0 1 N N N N N N 6.661  30.979 40.481 -3.004 3.570  0.612  H9A  A1IWE 37 
A1IWE H9B  H16 H  0 1 N N N N N N 5.377  30.882 41.734 -2.004 3.265  -0.828 H9B  A1IWE 38 
A1IWE H9C  H17 H  0 1 N N N N N N 6.502  32.283 41.707 -3.766 3.456  -0.992 H9C  A1IWE 39 
A1IWE H12B H18 H  0 0 N N N N N N 3.083  27.248 41.904 1.988  -1.174 0.571  H12B A1IWE 40 
A1IWE H12A H19 H  0 0 N N N N N N 1.990  27.269 43.329 3.359  -0.906 1.679  H12A A1IWE 41 
A1IWE H19B H20 H  0 0 N N N N N N -2.031 22.026 44.846 8.745  -1.615 0.984  H19B A1IWE 42 
A1IWE H19A H21 H  0 0 N N N N N N -2.359 23.675 44.215 8.891  -1.867 -0.772 H19A A1IWE 43 
A1IWE H19C H22 H  0 0 N N N N N N -1.999 22.333 43.077 9.741  -0.510 0.006  H19C A1IWE 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 
A1IWE C9  C3   SING N N 1  
A1IWE C13 C12  SING N N 2  
A1IWE C13 N14  SING N N 3  
A1IWE O18 C16  DOUB N N 4  
A1IWE C22 N1   SING N N 5  
A1IWE C22 C20  SING N N 6  
A1IWE C3  C4   DOUB Y N 7  
A1IWE C3  C2   SING Y N 8  
A1IWE N1  C2   SING N N 9  
A1IWE C12 N11  SING N N 10 
A1IWE C4  C5   SING Y N 11 
A1IWE C2  C7   DOUB Y N 12 
A1IWE C16 N14  SING N N 13 
A1IWE C16 C17  SING N N 14 
A1IWE N14 C15  SING N N 15 
A1IWE C20 N11  SING N N 16 
A1IWE C20 O21  DOUB N N 17 
A1IWE N11 C10  SING N N 18 
A1IWE C5  C6   DOUB Y N 19 
A1IWE C5  BR8  SING N N 20 
A1IWE C7  C6   SING Y N 21 
A1IWE C19 C17  SING N N 22 
A1IWE C15 C10  SING N N 23 
A1IWE N1  H1   SING N N 24 
A1IWE C4  H4   SING N N 25 
A1IWE C6  H6   SING N N 26 
A1IWE C7  H7   SING N N 27 
A1IWE C10 H10B SING N N 28 
A1IWE C10 H10A SING N N 29 
A1IWE C13 H13A SING N N 30 
A1IWE C13 H13B SING N N 31 
A1IWE C15 H15B SING N N 32 
A1IWE C15 H15A SING N N 33 
A1IWE C17 H17A SING N N 34 
A1IWE C17 H17B SING N N 35 
A1IWE C22 H22A SING N N 36 
A1IWE C22 H22B SING N N 37 
A1IWE C9  H9A  SING N N 38 
A1IWE C9  H9B  SING N N 39 
A1IWE C9  H9C  SING N N 40 
A1IWE C12 H12B SING N N 41 
A1IWE C12 H12A SING N N 42 
A1IWE C19 H19B SING N N 43 
A1IWE C19 H19A SING N N 44 
A1IWE C19 H19C SING N N 45 
# 
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 
A1IWE InChI            InChI                1.06  "InChI=1S/C16H22BrN3O2/c1-3-15(21)19-6-8-20(9-7-19)16(22)11-18-14-5-4-13(17)10-12(14)2/h4-5,10,18H,3,6-9,11H2,1-2H3" 
A1IWE InChIKey         InChI                1.06  PHVHIYQQMVEZAM-UHFFFAOYSA-N                                                                                          
A1IWE SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCN(CC1)C(=O)CNc2ccc(Br)cc2C"                                                                              
A1IWE SMILES           CACTVS               3.385 "CCC(=O)N1CCN(CC1)C(=O)CNc2ccc(Br)cc2C"                                                                              
A1IWE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)C(=O)CNc2ccc(cc2C)Br"                                                                              
A1IWE SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)C(=O)CNc2ccc(cc2C)Br"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IWE 
_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        "1-[4-[2-[(4-bromanyl-2-methyl-phenyl)amino]ethanoyl]piperazin-1-yl]propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IWE "Create component" 2024-12-09 PDBE 
A1IWE "Initial release"  2025-12-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IWE 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C19 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
