data_A1EDO
# 
_chem_comp.id                                    A1EDO 
_chem_comp.name                                  "(5~{S})-1-(3-chloranyl-4-methoxy-phenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{S})-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H32 Cl N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-14 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        550.048 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EDO 
_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        9JUY 
_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 
A1EDO CAS  C1  C  0 1 N N N N N N 8.272  6.535  1.707  -5.068 1.060  1.576  CAS  A1EDO 1  
A1EDO CAT  C2  C  0 1 N N N N N N 7.118  6.638  0.752  -5.953 -0.190 1.581  CAT  A1EDO 2  
A1EDO OAU  O1  O  0 1 N N N N N N 7.333  7.796  -0.065 -6.957 -0.060 0.571  OAU  A1EDO 3  
A1EDO CAV  C3  C  0 1 N N N N N N 8.555  7.664  -0.877 -6.429 0.115  -0.747 CAV  A1EDO 4  
A1EDO CAW  C4  C  0 1 N N N N N N 9.762  7.461  0.035  -5.549 1.367  -0.775 CAW  A1EDO 5  
A1EDO NAR  N1  N  0 1 N N N N N N 9.535  6.330  0.937  -4.489 1.240  0.237  NAR  A1EDO 6  
A1EDO CAQ  C5  C  0 1 N N S N N N 10.757 5.990  1.719  -3.587 2.398  0.203  CAQ  A1EDO 7  
A1EDO CAX  C6  C  0 1 N N N N N N 11.026 7.058  2.813  -4.323 3.633  0.726  CAX  A1EDO 8  
A1EDO CAP  C7  C  0 1 N N N N N N 10.617 4.631  2.308  -2.367 2.120  1.084  CAP  A1EDO 9  
A1EDO NAM  N2  N  0 1 Y N N N N N 11.821 4.281  3.159  -1.596 1.012  0.515  NAM  A1EDO 10 
A1EDO CAL  C8  C  0 1 Y N N N N N 11.840 4.323  4.516  -1.697 -0.307 0.863  CAL  A1EDO 11 
A1EDO CAK  C9  C  0 1 Y N N N N N 13.055 3.985  4.973  -0.806 -0.983 0.092  CAK  A1EDO 12 
A1EDO CAF  C10 C  0 1 Y N N N N N 13.470 3.875  6.311  -0.559 -2.446 0.118  CAF  A1EDO 13 
A1EDO CAA  C11 C  0 1 Y N N N N N 12.775 4.432  7.396  0.461  -2.990 -0.650 CAA  A1EDO 14 
A1EDO CAB  C12 C  0 1 Y N N N N N 13.254 4.279  8.672  0.686  -4.366 -0.620 CAB  A1EDO 15 
A1EDO CAI  C13 C  0 1 Y N N N N N 12.839 4.683  9.824  1.650  -5.248 -1.286 CAI  A1EDO 16 
A1EDO CAJ  C14 C  0 1 N N N N N N 11.615 5.485  9.979  2.726  -4.825 -2.252 CAJ  A1EDO 17 
A1EDO NAH  N3  N  0 1 Y N N N N N 13.631 4.261  10.858 1.406  -6.459 -0.889 NAH  A1EDO 18 
A1EDO OAG  O2  O  0 1 Y N N N N N 14.555 3.605  10.413 0.322  -6.457 0.017  OAG  A1EDO 19 
A1EDO CAC  C15 C  0 1 Y N N N N N 14.343 3.589  8.927  -0.118 -5.192 0.184  CAC  A1EDO 20 
A1EDO CAD  C16 C  0 1 Y N N N N N 15.045 3.069  7.971  -1.137 -4.632 0.947  CAD  A1EDO 21 
A1EDO CAE  C17 C  0 1 Y N N N N N 14.633 3.159  6.626  -1.352 -3.273 0.919  CAE  A1EDO 22 
A1EDO NAO  N4  N  0 1 Y N N N N N 13.809 3.745  3.897  -0.185 -0.085 -0.700 NAO  A1EDO 23 
A1EDO CAN  C18 C  0 1 Y N N N N N 13.056 3.936  2.790  -0.660 1.104  -0.454 CAN  A1EDO 24 
A1EDO CAY  C19 C  0 1 N N S N N N 13.547 3.732  1.448  -0.229 2.376  -1.137 CAY  A1EDO 25 
A1EDO CAZ  C20 C  0 1 N N N N N N 14.179 2.341  1.359  -0.768 2.414  -2.585 CAZ  A1EDO 26 
A1EDO CBA  C21 C  0 1 N N N N N N 15.527 2.693  0.599  0.387  3.119  -3.333 CBA  A1EDO 27 
A1EDO CBB  C22 C  0 1 N N N N N N 15.661 4.091  0.548  1.607  2.836  -2.483 CBB  A1EDO 28 
A1EDO OBD  O3  O  0 1 N N N N N N 16.681 4.709  0.204  2.755  2.968  -2.850 OBD  A1EDO 29 
A1EDO NBC  N5  N  0 1 N N N N N N 14.607 4.712  1.048  1.232  2.418  -1.260 NBC  A1EDO 30 
A1EDO CBE  C23 C  0 1 Y N N N N N 14.413 6.037  1.086  2.124  2.066  -0.238 CBE  A1EDO 31 
A1EDO CBJ  C24 C  0 1 Y N N N N N 14.662 6.764  2.253  3.487  2.008  -0.495 CBJ  A1EDO 32 
A1EDO CBI  C25 C  0 1 Y N N N N N 14.460 8.127  2.240  4.365  1.661  0.514  CBI  A1EDO 33 
A1EDO CLBM CL1 CL 0 0 N N N N N N 14.760 8.997  3.706  6.070  1.589  0.194  CLBM A1EDO 34 
A1EDO CBH  C26 C  0 1 Y N N N N N 13.989 8.829  1.163  3.884  1.370  1.783  CBH  A1EDO 35 
A1EDO OBK  O4  O  0 1 N N N N N N 13.845 10.174 1.318  4.748  1.028  2.776  OBK  A1EDO 36 
A1EDO CBL  C27 C  0 1 N N N N N N 13.460 10.980 0.169  4.184  0.742  4.057  CBL  A1EDO 37 
A1EDO CBG  C28 C  0 1 Y N N N N N 13.741 8.105  -0.003 2.522  1.427  2.039  CBG  A1EDO 38 
A1EDO CBF  C29 C  0 1 Y N N N N N 13.938 6.721  -0.016 1.644  1.779  1.033  CBF  A1EDO 39 
A1EDO H1   H1  H  0 1 N N N N N N 8.346  7.462  2.294  -5.669 1.932  1.833  H1   A1EDO 40 
A1EDO H2   H2  H  0 1 N N N N N N 8.113  5.683  2.385  -4.267 0.942  2.306  H2   A1EDO 41 
A1EDO H3   H3  H  0 1 N N N N N N 6.177  6.743  1.311  -5.342 -1.069 1.377  H3   A1EDO 42 
A1EDO H4   H4  H  0 1 N N N N N N 7.071  5.738  0.122  -6.429 -0.295 2.556  H4   A1EDO 43 
A1EDO H5   H5  H  0 1 N N N N N N 8.455  6.799  -1.549 -5.832 -0.756 -1.018 H5   A1EDO 44 
A1EDO H6   H6  H  0 1 N N N N N N 8.697  8.577  -1.474 -7.249 0.230  -1.455 H6   A1EDO 45 
A1EDO H7   H7  H  0 1 N N N N N N 10.652 7.261  -0.580 -5.099 1.473  -1.762 H7   A1EDO 46 
A1EDO H8   H8  H  0 1 N N N N N N 9.924  8.372  0.630  -6.157 2.245  -0.556 H8   A1EDO 47 
A1EDO H10  H10 H  0 1 N N N N N N 11.619 5.987  1.035  -3.262 2.576  -0.822 H10  A1EDO 48 
A1EDO H11  H11 H  0 1 N N N N N N 11.931 6.787  3.376  -3.653 4.493  0.702  H11  A1EDO 49 
A1EDO H12  H12 H  0 1 N N N N N N 11.170 8.040  2.339  -5.192 3.831  0.099  H12  A1EDO 50 
A1EDO H13  H13 H  0 1 N N N N N N 10.167 7.104  3.499  -4.648 3.455  1.752  H13  A1EDO 51 
A1EDO H14  H14 H  0 1 N N N N N N 9.713  4.602  2.934  -1.742 3.012  1.131  H14  A1EDO 52 
A1EDO H15  H15 H  0 1 N N N N N N 10.524 3.895  1.496  -2.697 1.855  2.089  H15  A1EDO 53 
A1EDO H16  H16 H  0 1 N N N N N N 10.998 4.590  5.138  -2.356 -0.729 1.607  H16  A1EDO 54 
A1EDO H17  H17 H  0 1 N N N N N N 11.861 4.982  7.226  1.077  -2.352 -1.267 H17  A1EDO 55 
A1EDO H18  H18 H  0 1 N N N N N N 11.442 5.688  11.046 3.640  -4.599 -1.703 H18  A1EDO 56 
A1EDO H19  H19 H  0 1 N N N N N N 11.729 6.436  9.439  2.917  -5.633 -2.959 H19  A1EDO 57 
A1EDO H20  H20 H  0 1 N N N N N N 10.759 4.930  9.568  2.399  -3.938 -2.795 H20  A1EDO 58 
A1EDO H21  H21 H  0 1 N N N N N N 15.965 2.556  8.209  -1.757 -5.264 1.566  H21  A1EDO 59 
A1EDO H22  H22 H  0 1 N N N N N N 15.208 2.681  5.846  -2.141 -2.843 1.517  H22  A1EDO 60 
A1EDO H23  H23 H  0 1 N N N N N N 12.714 3.788  0.732  -0.586 3.243  -0.580 H23  A1EDO 61 
A1EDO H24  H24 H  0 1 N N N N N N 13.554 1.646  0.779  -0.924 1.406  -2.970 H24  A1EDO 62 
A1EDO H25  H25 H  0 1 N N N N N N 14.372 1.917  2.355  -1.686 2.999  -2.645 H25  A1EDO 63 
A1EDO H26  H26 H  0 1 N N N N N N 15.494 2.286  -0.423 0.511  2.697  -4.330 H26  A1EDO 64 
A1EDO H27  H27 H  0 1 N N N N N N 16.381 2.258  1.139  0.204  4.192  -3.394 H27  A1EDO 65 
A1EDO H28  H28 H  0 1 N N N N N N 15.006 6.267  3.148  3.861  2.234  -1.482 H28  A1EDO 66 
A1EDO H29  H29 H  0 1 N N N N N N 13.390 12.036 0.468  4.981  0.485  4.756  H29  A1EDO 67 
A1EDO H30  H30 H  0 1 N N N N N N 14.215 10.873 -0.623 3.650  1.618  4.423  H30  A1EDO 68 
A1EDO H31  H31 H  0 1 N N N N N N 12.484 10.640 -0.207 3.493  -0.096 3.971  H31  A1EDO 69 
A1EDO H32  H32 H  0 1 N N N N N N 13.398 8.612  -0.893 2.148  1.201  3.027  H32  A1EDO 70 
A1EDO H33  H33 H  0 1 N N N N N N 13.712 6.169  -0.916 0.584  1.824  1.233  H33  A1EDO 71 
# 
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 
A1EDO CAV OAU  SING N N 1  
A1EDO CAV CAW  SING N N 2  
A1EDO OAU CAT  SING N N 3  
A1EDO CBF CBG  DOUB Y N 4  
A1EDO CBF CBE  SING Y N 5  
A1EDO CBG CBH  SING Y N 6  
A1EDO CAW NAR  SING N N 7  
A1EDO CBL OBK  SING N N 8  
A1EDO OBD CBB  DOUB N N 9  
A1EDO CBB CBA  SING N N 10 
A1EDO CBB NBC  SING N N 11 
A1EDO CBA CAZ  SING N N 12 
A1EDO CAT CAS  SING N N 13 
A1EDO NAR CAS  SING N N 14 
A1EDO NAR CAQ  SING N N 15 
A1EDO NBC CBE  SING N N 16 
A1EDO NBC CAY  SING N N 17 
A1EDO CBE CBJ  DOUB Y N 18 
A1EDO CBH OBK  SING N N 19 
A1EDO CBH CBI  DOUB Y N 20 
A1EDO CAZ CAY  SING N N 21 
A1EDO CAY CAN  SING N N 22 
A1EDO CAQ CAP  SING N N 23 
A1EDO CAQ CAX  SING N N 24 
A1EDO CBI CBJ  SING Y N 25 
A1EDO CBI CLBM SING N N 26 
A1EDO CAP NAM  SING N N 27 
A1EDO CAN NAM  SING Y N 28 
A1EDO CAN NAO  DOUB Y N 29 
A1EDO NAM CAL  SING Y N 30 
A1EDO NAO CAK  SING Y N 31 
A1EDO CAL CAK  DOUB Y N 32 
A1EDO CAK CAF  SING N N 33 
A1EDO CAF CAE  DOUB Y N 34 
A1EDO CAF CAA  SING Y N 35 
A1EDO CAE CAD  SING Y N 36 
A1EDO CAA CAB  DOUB Y N 37 
A1EDO CAD CAC  DOUB Y N 38 
A1EDO CAB CAC  SING Y N 39 
A1EDO CAB CAI  SING Y N 40 
A1EDO CAC OAG  SING Y N 41 
A1EDO CAI CAJ  SING N N 42 
A1EDO CAI NAH  DOUB Y N 43 
A1EDO OAG NAH  SING Y N 44 
A1EDO CAS H1   SING N N 45 
A1EDO CAS H2   SING N N 46 
A1EDO CAT H3   SING N N 47 
A1EDO CAT H4   SING N N 48 
A1EDO CAV H5   SING N N 49 
A1EDO CAV H6   SING N N 50 
A1EDO CAW H7   SING N N 51 
A1EDO CAW H8   SING N N 52 
A1EDO CAQ H10  SING N N 53 
A1EDO CAX H11  SING N N 54 
A1EDO CAX H12  SING N N 55 
A1EDO CAX H13  SING N N 56 
A1EDO CAP H14  SING N N 57 
A1EDO CAP H15  SING N N 58 
A1EDO CAL H16  SING N N 59 
A1EDO CAA H17  SING N N 60 
A1EDO CAJ H18  SING N N 61 
A1EDO CAJ H19  SING N N 62 
A1EDO CAJ H20  SING N N 63 
A1EDO CAD H21  SING N N 64 
A1EDO CAE H22  SING N N 65 
A1EDO CAY H23  SING N N 66 
A1EDO CAZ H24  SING N N 67 
A1EDO CAZ H25  SING N N 68 
A1EDO CBA H26  SING N N 69 
A1EDO CBA H27  SING N N 70 
A1EDO CBJ H28  SING N N 71 
A1EDO CBL H29  SING N N 72 
A1EDO CBL H30  SING N N 73 
A1EDO CBL H31  SING N N 74 
A1EDO CBG H32  SING N N 75 
A1EDO CBF H33  SING N N 76 
# 
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 
A1EDO InChI            InChI                1.06  "InChI=1S/C29H32ClN5O4/c1-18(33-10-12-38-13-11-33)16-34-17-24(20-4-7-26-22(14-20)19(2)32-39-26)31-29(34)25-6-9-28(36)35(25)21-5-8-27(37-3)23(30)15-21/h4-5,7-8,14-15,17-18,25H,6,9-13,16H2,1-3H3/t18-,25-/m0/s1" 
A1EDO InChIKey         InChI                1.06  KUECYLYQFQZBBX-BVZFJXPGSA-N                                                                                                                                                                                      
A1EDO SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1Cl)N2[C@@H](CCC2=O)c3nc(cn3C[C@H](C)N4CCOCC4)c5ccc6onc(C)c6c5"                                                                                                                                       
A1EDO SMILES           CACTVS               3.385 "COc1ccc(cc1Cl)N2[CH](CCC2=O)c3nc(cn3C[CH](C)N4CCOCC4)c5ccc6onc(C)c6c5"                                                                                                                                          
A1EDO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2on1)c3cn(c(n3)[C@@H]4CCC(=O)N4c5ccc(c(c5)Cl)OC)C[C@H](C)N6CCOCC6"                                                                                                                                   
A1EDO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2on1)c3cn(c(n3)C4CCC(=O)N4c5ccc(c(c5)Cl)OC)CC(C)N6CCOCC6"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EDO 
_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        "(5~{S})-1-(3-chloranyl-4-methoxy-phenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{S})-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-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 
A1EDO "Create component" 2024-10-14 PDBC 
A1EDO "Initial release"  2025-03-12 RCSB 
# 
