data_A1JA4
# 
_chem_comp.id                                    A1JA4 
_chem_comp.name                                  "methyl 2-[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[[4-(2-methoxy-2-oxidanylidene-ethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]ethanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H38 Cl2 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-14 
_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                        561.540 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JA4 
_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        9QWG 
_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 
A1JA4 C4   C1  C  0 1 Y N N N N N 45.897 -31.727 -3.609 3.979  -0.373 0.145  C4   A1JA4 1  
A1JA4 C5   C2  C  0 1 Y N N N N N 47.205 -32.408 -3.542 2.766  -0.041 0.933  C5   A1JA4 2  
A1JA4 C6   C3  C  0 1 Y N N N N N 47.931 -32.701 -4.696 2.458  1.288  1.216  C6   A1JA4 3  
A1JA4 C7   C4  C  0 1 Y N N N N N 49.196 -33.270 -4.633 1.328  1.591  1.949  C7   A1JA4 4  
A1JA4 C8   C5  C  0 1 N N N N N N 50.001 -33.499 -5.884 0.993  3.028  2.255  C8   A1JA4 5  
A1JA4 C10  C6  C  0 1 N N N N N N 48.216 -34.862 -7.006 -0.006 5.026  1.323  C10  A1JA4 6  
A1JA4 C13  C7  C  0 1 N N N N N N 48.172 -38.516 -8.294 -2.889 5.406  -1.200 C13  A1JA4 7  
A1JA4 C20  C8  C  0 1 Y N N N N N 49.738 -33.555 -3.386 0.503  0.578  2.403  C20  A1JA4 8  
A1JA4 C21  C9  C  0 1 Y N N N N N 49.040 -33.278 -2.216 0.804  -0.743 2.126  C21  A1JA4 9  
A1JA4 C22  C10 C  0 1 N N N N N N 49.655 -33.553 -0.872 -0.100 -1.842 2.624  C22  A1JA4 10 
A1JA4 C24  C11 C  0 1 N N N N N N 50.671 -32.624 1.188  -0.538 -2.678 0.395  C24  A1JA4 11 
A1JA4 C26  C12 C  0 1 N N N N N N 52.380 -30.783 1.082  -2.727 -3.741 -0.165 C26  A1JA4 12 
A1JA4 C28  C13 C  0 1 N N N N N N 53.705 -29.727 3.006  -4.870 -4.839 -0.757 C28  A1JA4 13 
A1JA4 C11  C14 C  0 1 N N N N N N 48.014 -36.008 -7.995 -0.770 5.576  0.116  C11  A1JA4 14 
A1JA4 C12  C15 C  0 1 N N N N N N 48.437 -37.328 -7.353 -2.144 4.905  0.039  C12  A1JA4 15 
A1JA4 C14  C16 C  0 1 N N N N N N 48.374 -39.889 -7.724 -4.286 4.841  -1.209 C14  A1JA4 16 
A1JA4 C16  C17 C  0 1 N N N N N N 48.929 -42.116 -8.200 -6.457 4.567  -2.154 C16  A1JA4 17 
A1JA4 C18  C18 C  0 1 N N N N N N 49.897 -37.230 -6.899 -1.959 3.388  -0.054 C18  A1JA4 18 
A1JA4 C19  C19 C  0 1 N N N N N N 50.104 -36.026 -5.957 -1.160 2.901  1.157  C19  A1JA4 19 
A1JA4 C2   C20 C  0 1 Y N N N N N 43.857 -31.234 -4.761 5.411  -2.006 -0.881 C2   A1JA4 20 
A1JA4 C25  C21 C  0 1 N N N N N N 51.205 -31.364 1.858  -1.617 -2.820 -0.681 C25  A1JA4 21 
A1JA4 C27  C22 C  0 1 N N N N N N 52.920 -29.507 1.744  -3.838 -3.838 -1.211 C27  A1JA4 22 
A1JA4 C3   C23 C  0 1 Y N N N N N 45.024 -31.955 -4.673 4.280  -1.702 -0.147 C3   A1JA4 23 
A1JA4 C30  C24 C  0 1 N N N N N N 54.706 -28.661 4.868  -6.896 -6.065 -1.021 C30  A1JA4 24 
A1JA4 C32  C25 C  0 1 N N N N N N 51.931 -30.517 -0.354 -3.296 -3.163 1.134  C32  A1JA4 25 
A1JA4 C33  C26 C  0 1 N N N N N N 51.382 -31.780 -1.010 -2.167 -3.011 2.157  C33  A1JA4 26 
A1JA4 C34  C27 C  0 1 Y N N N N N 47.779 -32.710 -2.307 1.928  -1.058 1.388  C34  A1JA4 27 
A1JA4 C35  C28 C  0 1 Y N N N N N 45.558 -30.771 -2.654 4.816  0.643  -0.310 C35  A1JA4 28 
A1JA4 C36  C29 C  0 1 Y N N N N N 44.383 -30.067 -2.776 5.944  0.329  -1.043 C36  A1JA4 29 
A1JA4 C38  C30 C  0 1 Y N N N N N 43.503 -30.279 -3.826 6.242  -0.993 -1.326 C38  A1JA4 30 
A1JA4 N23  N1  N  0 1 N N N N N N 50.239 -32.329 -0.218 -1.132 -2.121 1.617  N23  A1JA4 31 
A1JA4 N9   N2  N  0 1 N N N N N N 49.671 -34.766 -6.640 0.146  3.572  1.186  N9   A1JA4 32 
A1JA4 O15  O1  O  0 1 N N N N N N 48.712 -40.768 -8.673 -5.127 5.148  -2.210 O15  A1JA4 33 
A1JA4 O17  O2  O  0 1 N N N N N N 48.239 -40.182 -6.575 -4.648 4.112  -0.317 O17  A1JA4 34 
A1JA4 O29  O3  O  0 1 N N N N N N 53.943 -28.574 3.632  -5.944 -5.090 -1.522 O29  A1JA4 35 
A1JA4 O31  O4  O  0 1 N N N N N N 54.077 -30.796 3.414  -4.730 -5.415 0.296  O31  A1JA4 36 
A1JA4 CL1  CL1 CL 0 0 N N N N N N 42.790 -31.525 -6.106 5.788  -3.660 -1.245 CL1  A1JA4 37 
A1JA4 CL37 CL2 CL 0 0 N N N N N N 43.975 -28.891 -1.556 6.989  1.594  -1.610 CL37 A1JA4 38 
A1JA4 H6   H1  H  0 1 N N N N N N 47.499 -32.480 -5.661 3.101  2.079  0.862  H6   A1JA4 39 
A1JA4 H8B  H2  H  0 1 N N N N N N 51.064 -33.538 -5.602 0.460  3.082  3.204  H8B  A1JA4 40 
A1JA4 H8A  H3  H  0 1 N N N N N N 49.831 -32.647 -6.558 1.913  3.609  2.321  H8A  A1JA4 41 
A1JA4 H10B H4  H  0 0 N N N N N N 47.891 -33.918 -7.468 0.978  5.491  1.372  H10B A1JA4 42 
A1JA4 H10A H5  H  0 0 N N N N N N 47.622 -35.051 -6.100 -0.559 5.248  2.235  H10A A1JA4 43 
A1JA4 H13B H6  H  0 0 N N N N N N 48.845 -38.412 -9.158 -2.938 6.495  -1.179 H13B A1JA4 44 
A1JA4 H13A H7  H  0 0 N N N N N N 47.127 -38.446 -8.632 -2.360 5.084  -2.097 H13A A1JA4 45 
A1JA4 H20  H8  H  0 1 N N N N N N 50.720 -34.000 -3.324 -0.379 0.819  2.977  H20  A1JA4 46 
A1JA4 H22A H9  H  0 0 N N N N N N 48.878 -33.964 -0.211 0.487  -2.743 2.802  H22A A1JA4 47 
A1JA4 H22B H10 H  0 0 N N N N N N 50.457 -34.295 -1.001 -0.575 -1.528 3.553  H22B A1JA4 48 
A1JA4 H24A H11 H  0 0 N N N N N N 49.810 -33.001 1.760  -0.111 -3.657 0.612  H24A A1JA4 49 
A1JA4 H24B H12 H  0 0 N N N N N N 51.462 -33.388 1.171  0.247  -2.011 0.036  H24B A1JA4 50 
A1JA4 H26  H13 H  0 1 N N N N N N 53.187 -31.530 1.061  -2.317 -4.733 0.025  H26  A1JA4 51 
A1JA4 H11A H14 H  0 0 N N N N N N 48.623 -35.827 -8.893 -0.896 6.653  0.226  H11A A1JA4 52 
A1JA4 H11B H15 H  0 0 N N N N N N 46.952 -36.063 -8.278 -0.211 5.366  -0.795 H11B A1JA4 53 
A1JA4 H12  H16 H  0 1 N N N N N N 47.819 -37.474 -6.455 -2.719 5.148  0.933  H12  A1JA4 54 
A1JA4 H16A H17 H  0 0 N N N N N N 49.201 -42.763 -9.047 -6.379 3.480  -2.159 H16A A1JA4 55 
A1JA4 H16B H18 H  0 0 N N N N N N 49.743 -42.118 -7.461 -6.957 4.891  -1.241 H16B A1JA4 56 
A1JA4 H16C H19 H  0 0 N N N N N N 48.008 -42.493 -7.732 -7.033 4.894  -3.019 H16C A1JA4 57 
A1JA4 H18B H20 H  0 0 N N N N N N 50.171 -38.153 -6.368 -2.934 2.902  -0.067 H18B A1JA4 58 
A1JA4 H18A H21 H  0 0 N N N N N N 50.541 -37.110 -7.783 -1.418 3.143  -0.969 H18A A1JA4 59 
A1JA4 H19A H22 H  0 0 N N N N N N 49.507 -36.170 -5.044 -1.708 3.134  2.070  H19A A1JA4 60 
A1JA4 H19B H23 H  0 0 N N N N N N 51.169 -35.950 -5.691 -1.014 1.824  1.086  H19B A1JA4 61 
A1JA4 H25A H24 H  0 0 N N N N N N 51.536 -31.612 2.877  -2.035 -1.839 -0.908 H25A A1JA4 62 
A1JA4 H25B H25 H  0 0 N N N N N N 50.401 -30.615 1.906  -1.179 -3.248 -1.582 H25B A1JA4 63 
A1JA4 H27A H26 H  0 0 N N N N N N 53.574 -28.998 1.020  -4.308 -2.862 -1.334 H27A A1JA4 64 
A1JA4 H27B H27 H  0 0 N N N N N N 52.064 -28.859 1.984  -3.415 -4.160 -2.163 H27B A1JA4 65 
A1JA4 H3   H28 H  0 1 N N N N N N 45.264 -32.694 -5.423 3.632  -2.493 0.200  H3   A1JA4 66 
A1JA4 H30B H29 H  0 0 N N N N N N 54.838 -27.654 5.290  -6.397 -7.026 -0.892 H30B A1JA4 67 
A1JA4 H30A H30 H  0 0 N N N N N N 54.166 -29.292 5.589  -7.291 -5.729 -0.063 H30A A1JA4 68 
A1JA4 H30C H31 H  0 0 N N N N N N 55.692 -29.103 4.660  -7.713 -6.174 -1.734 H30C A1JA4 69 
A1JA4 H32B H32 H  0 0 N N N N N N 52.791 -30.156 -0.937 -3.740 -2.188 0.935  H32B A1JA4 70 
A1JA4 H32A H33 H  0 0 N N N N N N 51.145 -29.747 -0.346 -4.057 -3.836 1.529  H32A A1JA4 71 
A1JA4 H33A H34 H  0 0 N N N N N N 51.035 -31.539 -2.026 -2.566 -2.587 3.078  H33A A1JA4 72 
A1JA4 H33B H35 H  0 0 N N N N N N 52.180 -32.535 -1.065 -1.732 -3.989 2.366  H33B A1JA4 73 
A1JA4 H34  H36 H  0 1 N N N N N N 47.229 -32.497 -1.402 2.160  -2.089 1.168  H34  A1JA4 74 
A1JA4 H35  H37 H  0 1 N N N N N N 46.217 -30.583 -1.819 4.584  1.674  -0.090 H35  A1JA4 75 
A1JA4 H38  H38 H  0 1 N N N N N N 42.581 -29.723 -3.910 7.125  -1.235 -1.899 H38  A1JA4 76 
# 
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 
A1JA4 O15 C16  SING N N 1  
A1JA4 O15 C14  SING N N 2  
A1JA4 C13 C14  SING N N 3  
A1JA4 C13 C12  SING N N 4  
A1JA4 C11 C12  SING N N 5  
A1JA4 C11 C10  SING N N 6  
A1JA4 C14 O17  DOUB N N 7  
A1JA4 C12 C18  SING N N 8  
A1JA4 C10 N9   SING N N 9  
A1JA4 C18 C19  SING N N 10 
A1JA4 N9  C19  SING N N 11 
A1JA4 N9  C8   SING N N 12 
A1JA4 CL1 C2   SING N N 13 
A1JA4 C8  C7   SING N N 14 
A1JA4 C2  C3   DOUB Y N 15 
A1JA4 C2  C38  SING Y N 16 
A1JA4 C6  C7   DOUB Y N 17 
A1JA4 C6  C5   SING Y N 18 
A1JA4 C3  C4   SING Y N 19 
A1JA4 C7  C20  SING Y N 20 
A1JA4 C38 C36  DOUB Y N 21 
A1JA4 C4  C5   SING N N 22 
A1JA4 C4  C35  DOUB Y N 23 
A1JA4 C5  C34  DOUB Y N 24 
A1JA4 C20 C21  DOUB Y N 25 
A1JA4 C36 C35  SING Y N 26 
A1JA4 C36 CL37 SING N N 27 
A1JA4 C34 C21  SING Y N 28 
A1JA4 C21 C22  SING N N 29 
A1JA4 C33 C32  SING N N 30 
A1JA4 C33 N23  SING N N 31 
A1JA4 C22 N23  SING N N 32 
A1JA4 C32 C26  SING N N 33 
A1JA4 N23 C24  SING N N 34 
A1JA4 C26 C27  SING N N 35 
A1JA4 C26 C25  SING N N 36 
A1JA4 C24 C25  SING N N 37 
A1JA4 C27 C28  SING N N 38 
A1JA4 C28 O31  DOUB N N 39 
A1JA4 C28 O29  SING N N 40 
A1JA4 O29 C30  SING N N 41 
A1JA4 C6  H6   SING N N 42 
A1JA4 C8  H8B  SING N N 43 
A1JA4 C8  H8A  SING N N 44 
A1JA4 C10 H10B SING N N 45 
A1JA4 C10 H10A SING N N 46 
A1JA4 C13 H13B SING N N 47 
A1JA4 C13 H13A SING N N 48 
A1JA4 C20 H20  SING N N 49 
A1JA4 C22 H22A SING N N 50 
A1JA4 C22 H22B SING N N 51 
A1JA4 C24 H24A SING N N 52 
A1JA4 C24 H24B SING N N 53 
A1JA4 C26 H26  SING N N 54 
A1JA4 C11 H11A SING N N 55 
A1JA4 C11 H11B SING N N 56 
A1JA4 C12 H12  SING N N 57 
A1JA4 C16 H16A SING N N 58 
A1JA4 C16 H16B SING N N 59 
A1JA4 C16 H16C SING N N 60 
A1JA4 C18 H18B SING N N 61 
A1JA4 C18 H18A SING N N 62 
A1JA4 C19 H19A SING N N 63 
A1JA4 C19 H19B SING N N 64 
A1JA4 C25 H25A SING N N 65 
A1JA4 C25 H25B SING N N 66 
A1JA4 C27 H27A SING N N 67 
A1JA4 C27 H27B SING N N 68 
A1JA4 C3  H3   SING N N 69 
A1JA4 C30 H30B SING N N 70 
A1JA4 C30 H30A SING N N 71 
A1JA4 C30 H30C SING N N 72 
A1JA4 C32 H32B SING N N 73 
A1JA4 C32 H32A SING N N 74 
A1JA4 C33 H33A SING N N 75 
A1JA4 C33 H33B SING N N 76 
A1JA4 C34 H34  SING N N 77 
A1JA4 C35 H35  SING N N 78 
A1JA4 C38 H38  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 
A1JA4 InChI            InChI                1.06  "InChI=1S/C30H38Cl2N2O4/c1-37-29(35)14-21-3-7-33(8-4-21)19-23-11-24(13-25(12-23)26-16-27(31)18-28(32)17-26)20-34-9-5-22(6-10-34)15-30(36)38-2/h11-13,16-18,21-22H,3-10,14-15,19-20H2,1-2H3" 
A1JA4 InChIKey         InChI                1.06  NDWSEVGIFGROAW-UHFFFAOYSA-N                                                                                                                                                                 
A1JA4 SMILES_CANONICAL CACTVS               3.385 "COC(=O)C[C@@H]1CCN(CC1)Cc2cc(CN3CC[C@@H](CC3)CC(=O)OC)cc(c2)c4cc(Cl)cc(Cl)c4"                                                                                                              
A1JA4 SMILES           CACTVS               3.385 "COC(=O)C[CH]1CCN(CC1)Cc2cc(CN3CC[CH](CC3)CC(=O)OC)cc(c2)c4cc(Cl)cc(Cl)c4"                                                                                                                  
A1JA4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)CC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCC(CC4)CC(=O)OC"                                                                                                                        
A1JA4 SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)CC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCC(CC4)CC(=O)OC"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1JA4 
_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        "methyl 2-[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[[4-(2-methoxy-2-oxidanylidene-ethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JA4 "Create component" 2025-04-14 PDBE 
A1JA4 "Initial release"  2025-12-24 RCSB 
# 
