data_A1EDM
# 
_chem_comp.id                                    A1EDM 
_chem_comp.name                                  "(6~{S})-1-(3-chloranyl-4-methoxy-phenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{S})-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H34 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                        564.075 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EDM 
_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        9JUT 
_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 
A1EDM CAT  C1  C  0 1 N N N N N N 9.597  7.238  0.059  5.470  -0.692 0.572  CAT  A1EDM 1  
A1EDM CAU  C2  C  0 1 N N N N N N 8.401  7.996  -0.463 5.870  -2.157 0.379  CAU  A1EDM 2  
A1EDM OAV  O1  O  0 1 N N N N N N 7.194  7.208  -0.257 6.232  -2.372 -0.987 OAV  A1EDM 3  
A1EDM CAW  C3  C  0 1 N N N N N N 6.899  6.736  1.086  5.189  -2.061 -1.915 CAW  A1EDM 4  
A1EDM CAX  C4  C  0 1 N N N N N N 8.170  6.379  1.884  4.783  -0.595 -1.746 CAX  A1EDM 5  
A1EDM NAS  N1  N  0 1 N N N N N N 9.273  6.164  0.975  4.376  -0.362 -0.352 NAS  A1EDM 6  
A1EDM CAQ  C5  C  0 1 N N S N N N 10.554 5.884  1.718  3.923  1.022  -0.160 CAQ  A1EDM 7  
A1EDM CAR  C6  C  0 1 N N N N N N 10.847 6.887  2.853  5.004  1.985  -0.655 CAR  A1EDM 8  
A1EDM CAP  C7  C  0 1 N N N N N N 10.489 4.465  2.260  2.634  1.252  -0.952 CAP  A1EDM 9  
A1EDM NAM  N2  N  0 1 Y N N N N N 11.671 4.160  3.057  1.566  0.415  -0.400 NAM  A1EDM 10 
A1EDM CAL  C8  C  0 1 Y N N N N N 11.659 4.176  4.422  1.194  -0.822 -0.848 CAL  A1EDM 11 
A1EDM CAK  C9  C  0 1 Y N N N N N 12.906 3.884  4.804  0.171  -1.233 -0.055 CAK  A1EDM 12 
A1EDM CAG  C10 C  0 1 Y N N N N N 13.382 3.738  6.067  -0.559 -2.521 -0.163 CAG  A1EDM 13 
A1EDM CAF  C11 C  0 1 Y N N N N N 12.725 4.176  7.198  -1.658 -2.765 0.647  CAF  A1EDM 14 
A1EDM CAA  C12 C  0 1 Y N N N N N 13.283 3.981  8.401  -2.338 -3.978 0.539  CAA  A1EDM 15 
A1EDM CAE  C13 C  0 1 Y N N N N N 12.844 4.363  9.602  -3.506 -4.547 1.219  CAE  A1EDM 16 
A1EDM CAJ  C14 C  0 1 N N N N N N 11.530 5.140  9.830  -4.318 -3.885 2.302  CAJ  A1EDM 17 
A1EDM NAD  N3  N  0 1 Y N N N N N 13.668 3.933  10.559 -3.710 -5.727 0.719  NAD  A1EDM 18 
A1EDM OAC  O2  O  0 1 Y N N N N N 14.739 3.251  9.874  -2.741 -5.999 -0.274 OAC  A1EDM 19 
A1EDM CAB  C15 C  0 1 Y N N N N N 14.449 3.341  8.552  -1.908 -4.944 -0.387 CAB  A1EDM 20 
A1EDM CAI  C16 C  0 1 Y N N N N N 15.102 2.859  7.535  -0.804 -4.685 -1.191 CAI  A1EDM 21 
A1EDM CAH  C17 C  0 1 Y N N N N N 14.567 3.038  6.275  -0.140 -3.484 -1.086 CAH  A1EDM 22 
A1EDM NAO  N4  N  0 1 Y N N N N N 13.660 3.653  3.707  -0.063 -0.260 0.850  NAO  A1EDM 23 
A1EDM CAN  C18 C  0 1 Y N N N N N 12.914 3.846  2.635  0.772  0.721  0.649  CAN  A1EDM 24 
A1EDM CAY  C19 C  0 1 N N S N N N 13.371 3.648  1.271  0.838  1.992  1.456  CAY  A1EDM 25 
A1EDM CAZ  C20 C  0 1 N N N N N N 13.594 2.127  1.005  1.503  1.703  2.802  CAZ  A1EDM 26 
A1EDM CBA  C21 C  0 1 N N N N N N 15.043 1.774  1.450  1.363  2.942  3.695  CBA  A1EDM 27 
A1EDM CBB  C22 C  0 1 N N N N N N 16.070 2.630  0.673  -0.117 3.122  4.043  CBB  A1EDM 28 
A1EDM CBC  C23 C  0 1 N N N N N N 15.767 4.005  0.738  -0.949 3.037  2.796  CBC  A1EDM 29 
A1EDM OBN  O3  O  0 1 N N N N N N 16.635 4.840  0.475  -2.081 3.472  2.830  OBN  A1EDM 30 
A1EDM NBD  N5  N  0 1 N N N N N N 14.532 4.465  0.936  -0.511 2.506  1.657  NBD  A1EDM 31 
A1EDM CBE  C24 C  0 1 Y N N N N N 14.289 5.802  0.964  -1.401 2.442  0.577  CBE  A1EDM 32 
A1EDM CBJ  C25 C  0 1 Y N N N N N 14.573 6.533  2.104  -1.176 3.213  -0.555 CBJ  A1EDM 33 
A1EDM CBI  C26 C  0 1 Y N N N N N 14.278 7.887  2.081  -2.054 3.148  -1.620 CBI  A1EDM 34 
A1EDM CLBM CL1 CL 0 0 N N N N N N 14.598 8.866  3.446  -1.773 4.112  -3.037 CLBM A1EDM 35 
A1EDM CBH  C27 C  0 1 Y N N N N N 13.686 8.514  1.004  -3.162 2.314  -1.557 CBH  A1EDM 36 
A1EDM OBK  O4  O  0 1 N N N N N N 13.487 9.850  1.204  -4.026 2.250  -2.605 OBK  A1EDM 37 
A1EDM CBL  C28 C  0 1 N N N N N N 12.634 10.543 0.279  -5.144 1.370  -2.472 CBL  A1EDM 38 
A1EDM CBG  C29 C  0 1 Y N N N N N 13.384 7.786  -0.134 -3.387 1.544  -0.426 CBG  A1EDM 39 
A1EDM CBF  C30 C  0 1 Y N N N N N 13.696 6.428  -0.116 -2.507 1.603  0.637  CBF  A1EDM 40 
A1EDM H1   H1  H  0 1 N N N N N N 10.133 6.807  -0.800 5.139  -0.537 1.599  H1   A1EDM 41 
A1EDM H2   H2  H  0 1 N N N N N N 10.253 7.949  0.582  6.327  -0.050 0.365  H2   A1EDM 42 
A1EDM H3   H3  H  0 1 N N N N N N 8.532  8.191  -1.538 6.719  -2.391 1.022  H3   A1EDM 43 
A1EDM H4   H4  H  0 1 N N N N N N 8.310  8.951  0.074  5.029  -2.801 0.638  H4   A1EDM 44 
A1EDM H5   H5  H  0 1 N N N N N N 6.355  7.526  1.625  5.546  -2.225 -2.932 H5   A1EDM 45 
A1EDM H6   H6  H  0 1 N N N N N N 6.266  5.839  1.013  4.328  -2.702 -1.723 H6   A1EDM 46 
A1EDM H7   H7  H  0 1 N N N N N N 7.991  5.462  2.465  5.628  0.048  -1.990 H7   A1EDM 47 
A1EDM H8   H8  H  0 1 N N N N N N 8.416  7.205  2.568  3.950  -0.368 -2.412 H8   A1EDM 48 
A1EDM H10  H10 H  0 1 N N N N N N 11.386 5.937  1.000  3.736  1.199  0.899  H10  A1EDM 49 
A1EDM H11  H11 H  0 1 N N N N N N 11.793 6.618  3.346  4.668  3.013  -0.512 H11  A1EDM 50 
A1EDM H12  H12 H  0 1 N N N N N N 10.927 7.901  2.434  5.922  1.821  -0.091 H12  A1EDM 51 
A1EDM H13  H13 H  0 1 N N N N N N 10.030 6.857  3.588  5.192  1.808  -1.714 H13  A1EDM 52 
A1EDM H14  H14 H  0 1 N N N N N N 9.593  4.360  2.889  2.347  2.301  -0.882 H14  A1EDM 53 
A1EDM H15  H15 H  0 1 N N N N N N 10.430 3.760  1.418  2.798  0.990  -1.997 H15  A1EDM 54 
A1EDM H16  H16 H  0 1 N N N N N N 10.814 4.382  5.062  1.628  -1.366 -1.674 H16  A1EDM 55 
A1EDM H17  H17 H  0 1 N N N N N N 11.769 4.672  7.115  -1.985 -2.020 1.358  H17  A1EDM 56 
A1EDM H18  H18 H  0 1 N N N N N N 11.373 5.288  10.909 -5.130 -3.315 1.849  H18  A1EDM 57 
A1EDM H19  H19 H  0 1 N N N N N N 11.592 6.119  9.331  -4.733 -4.646 2.963  H19  A1EDM 58 
A1EDM H20  H20 H  0 1 N N N N N N 10.689 4.568  9.412  -3.680 -3.214 2.876  H20  A1EDM 59 
A1EDM H21  H21 H  0 1 N N N N N N 16.036 2.334  7.673  -0.471 -5.424 -1.904 H21  A1EDM 60 
A1EDM H22  H22 H  0 1 N N N N N N 15.084 2.622  5.423  0.714  -3.287 -1.716 H22  A1EDM 61 
A1EDM H23  H23 H  0 1 N N N N N N 12.553 3.957  0.604  1.428  2.732  0.914  H23  A1EDM 62 
A1EDM H24  H24 H  0 1 N N N N N N 12.870 1.536  1.585  1.013  0.853  3.277  H24  A1EDM 63 
A1EDM H25  H25 H  0 1 N N N N N N 13.469 1.912  -0.067 2.559  1.481  2.648  H25  A1EDM 64 
A1EDM H26  H26 H  0 1 N N N N N N 15.234 0.709  1.251  1.940  2.803  4.609  H26  A1EDM 65 
A1EDM H27  H27 H  0 1 N N N N N N 15.149 1.970  2.527  1.725  3.821  3.162  H27  A1EDM 66 
A1EDM H28  H28 H  0 1 N N N N N N 16.070 2.316  -0.381 -0.426 2.342  4.739  H28  A1EDM 67 
A1EDM H29  H29 H  0 1 N N N N N N 17.068 2.465  1.104  -0.260 4.098  4.508  H29  A1EDM 68 
A1EDM H30  H30 H  0 1 N N N N N N 15.007 6.067  2.976  -0.315 3.862  -0.604 H30  A1EDM 69 
A1EDM H31  H31 H  0 1 N N N N N N 12.568 11.603 0.564  -5.751 1.415  -3.376 H31  A1EDM 70 
A1EDM H32  H32 H  0 1 N N N N N N 13.051 10.461 -0.736 -4.788 0.351  -2.324 H32  A1EDM 71 
A1EDM H33  H33 H  0 1 N N N N N N 11.630 10.095 0.300  -5.745 1.673  -1.615 H33  A1EDM 72 
A1EDM H34  H34 H  0 1 N N N N N N 12.928 8.249  -0.996 -4.246 0.891  -0.379 H34  A1EDM 73 
A1EDM H35  H35 H  0 1 N N N N N N 13.463 5.836  -0.989 -2.682 1.003  1.518  H35  A1EDM 74 
# 
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 
A1EDM CAU OAV  SING N N 1  
A1EDM CAU CAT  SING N N 2  
A1EDM OAV CAW  SING N N 3  
A1EDM CBG CBF  DOUB Y N 4  
A1EDM CBG CBH  SING Y N 5  
A1EDM CBF CBE  SING Y N 6  
A1EDM CAT NAS  SING N N 7  
A1EDM CBL OBK  SING N N 8  
A1EDM OBN CBC  DOUB N N 9  
A1EDM CBB CBC  SING N N 10 
A1EDM CBB CBA  SING N N 11 
A1EDM CBC NBD  SING N N 12 
A1EDM NBD CBE  SING N N 13 
A1EDM NBD CAY  SING N N 14 
A1EDM CBE CBJ  DOUB Y N 15 
A1EDM NAS CAQ  SING N N 16 
A1EDM NAS CAX  SING N N 17 
A1EDM CBH OBK  SING N N 18 
A1EDM CBH CBI  DOUB Y N 19 
A1EDM CAZ CAY  SING N N 20 
A1EDM CAZ CBA  SING N N 21 
A1EDM CAW CAX  SING N N 22 
A1EDM CAY CAN  SING N N 23 
A1EDM CAQ CAP  SING N N 24 
A1EDM CAQ CAR  SING N N 25 
A1EDM CBI CBJ  SING Y N 26 
A1EDM CBI CLBM SING N N 27 
A1EDM CAP NAM  SING N N 28 
A1EDM CAN NAM  SING Y N 29 
A1EDM CAN NAO  DOUB Y N 30 
A1EDM NAM CAL  SING Y N 31 
A1EDM NAO CAK  SING Y N 32 
A1EDM CAL CAK  DOUB Y N 33 
A1EDM CAK CAG  SING N N 34 
A1EDM CAG CAH  DOUB Y N 35 
A1EDM CAG CAF  SING Y N 36 
A1EDM CAH CAI  SING Y N 37 
A1EDM CAF CAA  DOUB Y N 38 
A1EDM CAI CAB  DOUB Y N 39 
A1EDM CAA CAB  SING Y N 40 
A1EDM CAA CAE  SING Y N 41 
A1EDM CAB OAC  SING Y N 42 
A1EDM CAE CAJ  SING N N 43 
A1EDM CAE NAD  DOUB Y N 44 
A1EDM OAC NAD  SING Y N 45 
A1EDM CAT H1   SING N N 46 
A1EDM CAT H2   SING N N 47 
A1EDM CAU H3   SING N N 48 
A1EDM CAU H4   SING N N 49 
A1EDM CAW H5   SING N N 50 
A1EDM CAW H6   SING N N 51 
A1EDM CAX H7   SING N N 52 
A1EDM CAX H8   SING N N 53 
A1EDM CAQ H10  SING N N 54 
A1EDM CAR H11  SING N N 55 
A1EDM CAR H12  SING N N 56 
A1EDM CAR H13  SING N N 57 
A1EDM CAP H14  SING N N 58 
A1EDM CAP H15  SING N N 59 
A1EDM CAL H16  SING N N 60 
A1EDM CAF H17  SING N N 61 
A1EDM CAJ H18  SING N N 62 
A1EDM CAJ H19  SING N N 63 
A1EDM CAJ H20  SING N N 64 
A1EDM CAI H21  SING N N 65 
A1EDM CAH H22  SING N N 66 
A1EDM CAY H23  SING N N 67 
A1EDM CAZ H24  SING N N 68 
A1EDM CAZ H25  SING N N 69 
A1EDM CBA H26  SING N N 70 
A1EDM CBA H27  SING N N 71 
A1EDM CBB H28  SING N N 72 
A1EDM CBB H29  SING N N 73 
A1EDM CBJ H30  SING N N 74 
A1EDM CBL H31  SING N N 75 
A1EDM CBL H32  SING N N 76 
A1EDM CBL H33  SING N N 77 
A1EDM CBG H34  SING N N 78 
A1EDM CBF H35  SING N N 79 
# 
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 
A1EDM InChI            InChI                1.06  "InChI=1S/C30H34ClN5O4/c1-19(34-11-13-39-14-12-34)17-35-18-25(21-7-9-27-23(15-21)20(2)33-40-27)32-30(35)26-5-4-6-29(37)36(26)22-8-10-28(38-3)24(31)16-22/h7-10,15-16,18-19,26H,4-6,11-14,17H2,1-3H3/t19-,26-/m0/s1" 
A1EDM InChIKey         InChI                1.06  MPSAWTZVAUPXBG-SIBVEZHUSA-N                                                                                                                                                                                         
A1EDM SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1Cl)N2[C@@H](CCCC2=O)c3nc(cn3C[C@H](C)N4CCOCC4)c5ccc6onc(C)c6c5"                                                                                                                                         
A1EDM SMILES           CACTVS               3.385 "COc1ccc(cc1Cl)N2[CH](CCCC2=O)c3nc(cn3C[CH](C)N4CCOCC4)c5ccc6onc(C)c6c5"                                                                                                                                            
A1EDM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2on1)c3cn(c(n3)[C@@H]4CCCC(=O)N4c5ccc(c(c5)Cl)OC)C[C@H](C)N6CCOCC6"                                                                                                                                     
A1EDM SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2on1)c3cn(c(n3)C4CCCC(=O)N4c5ccc(c(c5)Cl)OC)CC(C)N6CCOCC6"                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EDM 
_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        "(6~{S})-1-(3-chloranyl-4-methoxy-phenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{S})-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-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 
A1EDM "Create component" 2024-10-14 PDBC 
A1EDM "Initial release"  2025-03-12 RCSB 
# 
