data_A1EDN
# 
_chem_comp.id                                    A1EDN 
_chem_comp.name                                  "(5~{S})-1-(3-chloranyl-4-methoxy-phenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{R})-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                     A1EDN 
_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        9JUU 
_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 
A1EDN CAS  C1  C  0 1 N N N N N N 7.165  4.013  0.805  6.178  1.968  -0.316 CAS  A1EDN 1  
A1EDN CAT  C2  C  0 1 N N N N N N 5.819  3.332  0.542  7.579  1.786  0.274  CAT  A1EDN 2  
A1EDN OAU  O1  O  0 1 N N N N N N 4.841  4.287  1.082  7.833  0.392  0.463  OAU  A1EDN 3  
A1EDN CAV  C3  C  0 1 N N N N N N 4.962  4.625  2.502  6.892  -0.254 1.324  CAV  A1EDN 4  
A1EDN CAW  C4  C  0 1 N N N N N N 6.390  5.130  2.760  5.484  -0.093 0.745  CAW  A1EDN 5  
A1EDN NAR  N1  N  0 1 N N N N N N 7.269  4.127  2.233  5.191  1.338  0.574  NAR  A1EDN 6  
A1EDN CAQ  C5  C  0 1 N N R N N N 8.657  4.524  2.673  3.826  1.539  0.072  CAQ  A1EDN 7  
A1EDN CAX  C6  C  0 1 N N N N N N 9.349  5.634  1.853  3.507  3.036  0.047  CAX  A1EDN 8  
A1EDN CAP  C7  C  0 1 N N N N N N 9.486  3.294  2.620  2.834  0.822  0.990  CAP  A1EDN 9  
A1EDN NAM  N2  N  0 1 Y N N N N N 10.860 3.372  3.300  1.473  1.008  0.479  NAM  A1EDN 10 
A1EDN CAL  C8  C  0 1 Y N N N N N 11.024 3.401  4.648  0.569  1.941  0.906  CAL  A1EDN 11 
A1EDN CAK  C9  C  0 1 Y N N N N N 12.344 3.394  4.900  -0.556 1.760  0.167  CAK  A1EDN 12 
A1EDN CAF  C10 C  0 1 Y N N N N N 12.931 3.370  6.136  -1.811 2.545  0.276  CAF  A1EDN 13 
A1EDN CAA  C11 C  0 1 Y N N N N N 12.357 3.928  7.281  -2.924 2.180  -0.468 CAA  A1EDN 14 
A1EDN CAB  C12 C  0 1 Y N N N N N 13.012 3.822  8.462  -4.099 2.924  -0.359 CAB  A1EDN 15 
A1EDN CAI  C13 C  0 1 Y N N N N N 12.739 4.249  9.663  -5.423 2.819  -0.982 CAI  A1EDN 16 
A1EDN CAJ  C14 C  0 1 N N N N N N 11.497 5.050  9.959  -5.858 1.781  -1.983 CAJ  A1EDN 17 
A1EDN NAH  N3  N  0 1 Y N N N N N 13.686 3.880  10.566 -6.149 3.786  -0.512 NAH  A1EDN 18 
A1EDN OAG  O2  O  0 1 Y N N N N N 14.513 3.279  10.039 -5.393 4.552  0.404  OAG  A1EDN 19 
A1EDN CAC  C15 C  0 1 Y N N N N N 14.166 3.188  8.591  -4.151 4.034  0.501  CAC  A1EDN 20 
A1EDN CAD  C16 C  0 1 Y N N N N N 14.743 2.607  7.550  -3.027 4.387  1.239  CAD  A1EDN 21 
A1EDN CAE  C17 C  0 1 Y N N N N N 14.145 2.686  6.289  -1.872 3.648  1.133  CAE  A1EDN 22 
A1EDN NAO  N4  N  0 1 Y N N N N N 13.014 3.286  3.729  -0.328 0.739  -0.684 NAO  A1EDN 23 
A1EDN CAN  C18 C  0 1 Y N N N N N 12.092 3.296  2.766  0.883  0.293  -0.503 CAN  A1EDN 24 
A1EDN CAY  C19 C  0 1 N N S N N N 12.398 3.200  1.376  1.521  -0.840 -1.265 CAY  A1EDN 25 
A1EDN CAZ  C20 C  0 1 N N N N N N 12.858 1.784  1.064  1.857  -0.394 -2.705 CAZ  A1EDN 26 
A1EDN CBA  C21 C  0 1 N N N N N N 14.283 1.991  0.582  1.587  -1.688 -3.507 CBA  A1EDN 27 
A1EDN CBB  C22 C  0 1 N N N N N N 14.498 3.351  0.472  0.594  -2.450 -2.659 CBB  A1EDN 28 
A1EDN OBD  O3  O  0 1 N N N N N N 15.534 3.840  0.038  -0.085 -3.377 -3.048 OBD  A1EDN 29 
A1EDN NBC  N5  N  0 1 N N N N N N 13.495 4.081  0.944  0.574  -1.952 -1.409 NBC  A1EDN 30 
A1EDN CBE  C23 C  0 1 Y N N N N N 13.390 5.410  0.986  -0.246 -2.432 -0.380 CBE  A1EDN 31 
A1EDN CBJ  C24 C  0 1 Y N N N N N 13.951 6.138  2.034  -1.199 -3.405 -0.648 CBJ  A1EDN 32 
A1EDN CBI  C25 C  0 1 Y N N N N N 13.805 7.515  2.061  -2.008 -3.878 0.368  CBI  A1EDN 33 
A1EDN CLBM CL1 CL 0 0 N N N N N N 14.533 8.489  3.371  -3.200 -5.095 0.033  CLBM A1EDN 34 
A1EDN CBH  C26 C  0 1 Y N N N N N 13.124 8.179  1.053  -1.866 -3.381 1.656  CBH  A1EDN 35 
A1EDN OBK  O4  O  0 1 N N N N N N 13.083 9.527  1.204  -2.662 -3.847 2.656  OBK  A1EDN 36 
A1EDN CBL  C27 C  0 1 N N N N N N 12.247 10.323 0.350  -2.461 -3.291 3.957  CBL  A1EDN 37 
A1EDN CBG  C28 C  0 1 Y N N N N N 12.552 7.448  0.010  -0.914 -2.409 1.924  CBG  A1EDN 38 
A1EDN CBF  C29 C  0 1 Y N N N N N 12.697 6.078  -0.015 -0.102 -1.940 0.911  CBF  A1EDN 39 
A1EDN H1   H1  H  0 1 N N N N N N 7.989  3.401  0.408  5.957  3.032  -0.408 H1   A1EDN 40 
A1EDN H2   H2  H  0 1 N N N N N N 7.189  5.009  0.338  6.133  1.500  -1.299 H2   A1EDN 41 
A1EDN H3   H3  H  0 1 N N N N N N 5.662  3.175  -0.535 8.319  2.202  -0.410 H3   A1EDN 42 
A1EDN H4   H4  H  0 1 N N N N N N 5.757  2.367  1.066  7.639  2.300  1.233  H4   A1EDN 43 
A1EDN H5   H5  H  0 1 N N N N N N 4.237  5.412  2.760  7.135  -1.314 1.400  H5   A1EDN 44 
A1EDN H6   H6  H  0 1 N N N N N N 4.767  3.732  3.114  6.933  0.201  2.314  H6   A1EDN 45 
A1EDN H7   H7  H  0 1 N N N N N N 6.560  5.258  3.839  5.428  -0.594 -0.221 H7   A1EDN 46 
A1EDN H8   H8  H  0 1 N N N N N N 6.554  6.089  2.247  4.757  -0.534 1.427  H8   A1EDN 47 
A1EDN H10  H10 H  0 1 N N N N N N 8.602  4.863  3.718  3.746  1.134  -0.937 H10  A1EDN 48 
A1EDN H11  H11 H  0 1 N N N N N N 10.347 5.831  2.271  4.214  3.546  -0.608 H11  A1EDN 49 
A1EDN H12  H12 H  0 1 N N N N N N 9.447  5.310  0.806  2.493  3.185  -0.326 H12  A1EDN 50 
A1EDN H13  H13 H  0 1 N N N N N N 8.746  6.553  1.897  3.587  3.441  1.055  H13  A1EDN 51 
A1EDN H14  H14 H  0 1 N N N N N N 8.918  2.486  3.103  3.069  -0.242 1.018  H14  A1EDN 52 
A1EDN H15  H15 H  0 1 N N N N N N 9.649  3.045  1.561  2.905  1.237  1.995  H15  A1EDN 53 
A1EDN H16  H16 H  0 1 N N N N N N 10.235 3.425  5.385  0.720  2.678  1.681  H16  A1EDN 54 
A1EDN H17  H17 H  0 1 N N N N N N 11.406 4.436  7.225  -2.880 1.326  -1.128 H17  A1EDN 55 
A1EDN H18  H18 H  0 1 N N N N N N 11.466 5.298  11.030 -6.276 0.922  -1.457 H18  A1EDN 56 
A1EDN H19  H19 H  0 1 N N N N N N 11.510 5.978  9.369  -6.615 2.207  -2.642 H19  A1EDN 57 
A1EDN H20  H20 H  0 1 N N N N N N 10.608 4.459  9.694  -4.999 1.462  -2.573 H20  A1EDN 58 
A1EDN H21  H21 H  0 1 N N N N N N 15.674 2.073  7.675  -3.063 5.240  1.901  H21  A1EDN 59 
A1EDN H22  H22 H  0 1 N N N N N N 14.617 2.222  5.436  -1.003 3.925  1.713  H22  A1EDN 60 
A1EDN H23  H23 H  0 1 N N N N N N 11.500 3.418  0.779  2.424  -1.177 -0.754 H23  A1EDN 61 
A1EDN H24  H24 H  0 1 N N N N N N 12.236 1.330  0.279  1.197  0.411  -3.028 H24  A1EDN 62 
A1EDN H25  H25 H  0 1 N N N N N N 14.420 1.510  -0.398 1.156  -1.450 -4.480 H25  A1EDN 63 
A1EDN H26  H26 H  0 1 N N N N N N 14.495 5.633  2.818  -1.310 -3.791 -1.651 H26  A1EDN 64 
A1EDN H27  H27 H  0 1 N N N N N N 12.347 11.384 0.623  -1.439 -3.485 4.281  H27  A1EDN 65 
A1EDN H28  H28 H  0 1 N N N N N N 12.554 10.183 -0.697 -2.634 -2.216 3.923  H28  A1EDN 66 
A1EDN H29  H29 H  0 1 N N N N N N 11.199 10.011 0.469  -3.158 -3.749 4.659  H29  A1EDN 67 
A1EDN H30  H30 H  0 1 N N N N N N 12.001 7.952  -0.770 -0.804 -2.023 2.927  H30  A1EDN 68 
A1EDN H31  H31 H  0 1 N N N N N N 12.264 5.514  -0.828 0.640  -1.183 1.120  H31  A1EDN 69 
A1EDN H9   H9  H  0 1 N N N N N N 12.832 1.152  1.964  2.902  -0.094 -2.787 H9   A1EDN 70 
A1EDN H32  H32 H  0 1 N N N N N N 14.989 1.558  1.305  2.507  -2.260 -3.629 H32  A1EDN 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 
A1EDN CBF CBG  DOUB Y N 1  
A1EDN CBF CBE  SING Y N 2  
A1EDN CBG CBH  SING Y N 3  
A1EDN OBD CBB  DOUB N N 4  
A1EDN CBL OBK  SING N N 5  
A1EDN CBB CBA  SING N N 6  
A1EDN CBB NBC  SING N N 7  
A1EDN CAT CAS  SING N N 8  
A1EDN CAT OAU  SING N N 9  
A1EDN CBA CAZ  SING N N 10 
A1EDN CAS NAR  SING N N 11 
A1EDN NBC CBE  SING N N 12 
A1EDN NBC CAY  SING N N 13 
A1EDN CBE CBJ  DOUB Y N 14 
A1EDN CBH OBK  SING N N 15 
A1EDN CBH CBI  DOUB Y N 16 
A1EDN CAZ CAY  SING N N 17 
A1EDN OAU CAV  SING N N 18 
A1EDN CAY CAN  SING N N 19 
A1EDN CAX CAQ  SING N N 20 
A1EDN CBJ CBI  SING Y N 21 
A1EDN CBI CLBM SING N N 22 
A1EDN NAR CAQ  SING N N 23 
A1EDN NAR CAW  SING N N 24 
A1EDN CAV CAW  SING N N 25 
A1EDN CAP CAQ  SING N N 26 
A1EDN CAP NAM  SING N N 27 
A1EDN CAN NAM  SING Y N 28 
A1EDN CAN NAO  DOUB Y N 29 
A1EDN NAM CAL  SING Y N 30 
A1EDN NAO CAK  SING Y N 31 
A1EDN CAL CAK  DOUB Y N 32 
A1EDN CAK CAF  SING N N 33 
A1EDN CAF CAE  DOUB Y N 34 
A1EDN CAF CAA  SING Y N 35 
A1EDN CAE CAD  SING Y N 36 
A1EDN CAA CAB  DOUB Y N 37 
A1EDN CAD CAC  DOUB Y N 38 
A1EDN CAB CAC  SING Y N 39 
A1EDN CAB CAI  SING Y N 40 
A1EDN CAC OAG  SING Y N 41 
A1EDN CAI CAJ  SING N N 42 
A1EDN CAI NAH  DOUB Y N 43 
A1EDN OAG NAH  SING Y N 44 
A1EDN CAS H1   SING N N 45 
A1EDN CAS H2   SING N N 46 
A1EDN CAT H3   SING N N 47 
A1EDN CAT H4   SING N N 48 
A1EDN CAV H5   SING N N 49 
A1EDN CAV H6   SING N N 50 
A1EDN CAW H7   SING N N 51 
A1EDN CAW H8   SING N N 52 
A1EDN CAQ H10  SING N N 53 
A1EDN CAX H11  SING N N 54 
A1EDN CAX H12  SING N N 55 
A1EDN CAX H13  SING N N 56 
A1EDN CAP H14  SING N N 57 
A1EDN CAP H15  SING N N 58 
A1EDN CAL H16  SING N N 59 
A1EDN CAA H17  SING N N 60 
A1EDN CAJ H18  SING N N 61 
A1EDN CAJ H19  SING N N 62 
A1EDN CAJ H20  SING N N 63 
A1EDN CAD H21  SING N N 64 
A1EDN CAE H22  SING N N 65 
A1EDN CAY H23  SING N N 66 
A1EDN CAZ H24  SING N N 67 
A1EDN CBA H25  SING N N 68 
A1EDN CBJ H26  SING N N 69 
A1EDN CBL H27  SING N N 70 
A1EDN CBL H28  SING N N 71 
A1EDN CBL H29  SING N N 72 
A1EDN CBG H30  SING N N 73 
A1EDN CBF H31  SING N N 74 
A1EDN CAZ H9   SING N N 75 
A1EDN CBA H32  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 
A1EDN 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+/m1/s1" 
A1EDN InChIKey         InChI                1.06  KUECYLYQFQZBBX-CJAUYULYSA-N                                                                                                                                                                                      
A1EDN SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1Cl)N2[C@@H](CCC2=O)c3nc(cn3C[C@@H](C)N4CCOCC4)c5ccc6onc(C)c6c5"                                                                                                                                      
A1EDN SMILES           CACTVS               3.385 "COc1ccc(cc1Cl)N2[CH](CCC2=O)c3nc(cn3C[CH](C)N4CCOCC4)c5ccc6onc(C)c6c5"                                                                                                                                          
A1EDN 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"                                                                                                                                  
A1EDN 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           A1EDN 
_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~{R})-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 
A1EDN "Create component" 2024-10-14 PDBC 
A1EDN "Initial release"  2025-03-12 RCSB 
# 
