data_A1EJ6
# 
_chem_comp.id                                    A1EJ6 
_chem_comp.name                                  "3-[[4-chloranyl-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[3-[2-[2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethoxy]ethoxy]phenyl]phenyl]methoxy]phenoxy]methyl]benzenecarbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H44 Cl N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-18 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        686.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJ6 
_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        9LJ3 
_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 
A1EJ6 C10  C1  C  0 1 Y N N N N N -3.306  -16.710 -43.251 1.972   -0.852 -0.447 C10  A1EJ6 1  
A1EJ6 C13  C2  C  0 1 Y N N N N N -0.475  -16.682 -42.138 0.116   -2.799 0.207  C13  A1EJ6 2  
A1EJ6 C15  C3  C  0 1 Y N N N N N -2.878  -15.599 -42.298 0.619   -0.528 -0.361 C15  A1EJ6 3  
A1EJ6 C17  C4  C  0 1 N N N N N N -1.027  -14.476 -40.791 -1.765  -1.155 0.054  C17  A1EJ6 4  
A1EJ6 C20  C5  C  0 1 N N N N N N -11.053 -22.041 -44.711 10.115  1.247  1.749  C20  A1EJ6 5  
A1EJ6 C21  C6  C  0 1 Y N N N N N 1.762   -12.115 -41.400 -4.643  -3.270 0.878  C21  A1EJ6 6  
A1EJ6 C22  C7  C  0 1 Y N N N N N 0.673   -12.875 -40.645 -3.857  -2.178 0.536  C22  A1EJ6 7  
A1EJ6 C24  C8  C  0 1 Y N N N N N 0.362   -10.824 -39.017 -5.819  -0.798 0.454  C24  A1EJ6 8  
A1EJ6 C26  C9  C  0 1 Y N N N N N 2.151   -10.706 -40.963 -6.012  -3.124 1.008  C26  A1EJ6 9  
A1EJ6 C28  C10 C  0 1 N N N N N N -1.622  -10.572 -37.772 -5.534  1.496  -0.103 C28  A1EJ6 10 
A1EJ6 C04  C11 C  0 1 Y N N N N N -7.563  -16.776 -44.908 4.823   2.148  -1.441 C04  A1EJ6 11 
A1EJ6 C05  C12 C  0 1 Y N N N N N -6.550  -15.786 -45.474 3.691   1.986  -2.218 C05  A1EJ6 12 
A1EJ6 C06  C13 C  0 1 Y N N N N N -5.128  -15.763 -44.922 2.764   1.014  -1.900 C06  A1EJ6 13 
A1EJ6 C07  C14 C  0 1 Y N N N N N -4.725  -16.727 -43.808 2.967   0.193  -0.792 C07  A1EJ6 14 
A1EJ6 C08  C15 C  0 1 Y N N N N N -5.735  -17.717 -43.242 4.107   0.357  -0.009 C08  A1EJ6 15 
A1EJ6 C09  C16 C  0 1 Y N N N N N -7.155  -17.734 -43.794 5.033   1.335  -0.336 C09  A1EJ6 16 
A1EJ6 C11  C17 C  0 1 Y N N N N N -2.324  -17.810 -43.647 2.386   -2.159 -0.203 C11  A1EJ6 17 
A1EJ6 C12  C18 C  0 1 Y N N N N N -0.904  -17.795 -43.089 1.457   -3.126 0.123  C12  A1EJ6 18 
A1EJ6 C14  C19 C  0 1 Y N N N N N -1.459  -15.586 -41.742 -0.302  -1.503 -0.040 C14  A1EJ6 19 
A1EJ6 C16  C20 C  0 1 N N N N N N -3.859  -14.501 -41.899 0.163   0.886  -0.618 C16  A1EJ6 20 
A1EJ6 C18  C21 C  0 1 N N N N N N -8.839  -19.211 -44.314 7.063   2.518  0.025  C18  A1EJ6 21 
A1EJ6 C19  C22 C  0 1 N N N N N N -9.515  -20.476 -43.807 8.249   2.547  0.991  C19  A1EJ6 22 
A1EJ6 C23  C23 C  0 1 Y N N N N N -0.028  -12.231 -39.453 -4.446  -0.941 0.323  C23  A1EJ6 23 
A1EJ6 C25  C24 C  0 1 Y N N N N N 1.449   -10.063 -39.771 -6.601  -1.892 0.796  C25  A1EJ6 24 
A1EJ6 C27  C25 C  0 1 N N N N N N 1.828   -8.655  -39.327 -8.093  -1.736 0.938  C27  A1EJ6 25 
A1EJ6 C29  C26 C  0 1 Y N N N N N -2.108  -9.967  -36.459 -6.348  2.750  -0.292 C29  A1EJ6 26 
A1EJ6 C30  C27 C  0 1 Y N N N N N -1.191  -9.998  -35.241 -6.864  3.056  -1.539 C30  A1EJ6 27 
A1EJ6 C31  C28 C  0 1 Y N N N N N -1.665  -9.389  -33.927 -7.613  4.205  -1.721 C31  A1EJ6 28 
A1EJ6 C32  C29 C  0 1 Y N N N N N -3.049  -8.750  -33.827 -7.851  5.053  -0.659 C32  A1EJ6 29 
A1EJ6 C33  C30 C  0 1 Y N N N N N -3.966  -8.715  -35.045 -7.334  4.750  0.601  C33  A1EJ6 30 
A1EJ6 C34  C31 C  0 1 Y N N N N N -3.490  -9.325  -36.360 -6.583  3.586  0.779  C34  A1EJ6 31 
A1EJ6 C35  C32 C  0 1 N N N N N N -5.351  -8.076  -34.949 -7.577  5.625  1.708  C35  A1EJ6 32 
A1EJ6 C36  C33 C  0 1 N N N N N N 0.795   -7.085  -40.812 -10.174 -1.604 -0.292 C36  A1EJ6 33 
A1EJ6 C37  C34 C  0 1 N N N N N N 0.182   -6.465  -39.556 -10.786 -1.628 -1.694 C37  A1EJ6 34 
A1EJ6 C38  C35 C  0 1 N N N N N N -10.740 -22.831 -43.440 10.818  -0.097 1.551  C38  A1EJ6 35 
A1EJ6 C39  C36 C  0 1 N N N N N N -11.226 -23.091 -41.493 11.899  -1.516 -0.099 C39  A1EJ6 36 
A1EJ6 C40  C37 C  0 1 N N R N N N -11.794 -24.638 -41.452 13.118  -1.331 -1.022 C40  A1EJ6 37 
A1EJ6 C41  C38 C  0 1 N N N N N N -12.699 -24.724 -42.256 13.254  0.198  -1.209 C41  A1EJ6 38 
A1EJ6 C42  C39 C  0 1 N N N N N N -12.849 -23.318 -42.928 12.507  0.766  0.024  C42  A1EJ6 39 
A1EJ6 N01  N1  N  0 1 N N N N N N -6.378  -7.602  -34.878 -7.769  6.320  2.586  N01  A1EJ6 40 
A1EJ6 N02  N2  N  0 1 N N N N N N 2.011   -7.820  -40.502 -8.716  -1.754 -0.392 N02  A1EJ6 41 
A1EJ6 N03  N3  N  0 1 N N N N N N -11.586 -22.605 -42.593 11.364  -0.167 0.188  N03  A1EJ6 42 
A1EJ6 O43  O1  O  0 1 N N N N N N -8.087  -18.639 -43.290 6.149   1.494  0.423  O43  A1EJ6 43 
A1EJ6 O44  O2  O  0 1 N N N N N N -10.658 -20.703 -44.584 8.981   1.324  0.884  O44  A1EJ6 44 
A1EJ6 O45  O3  O  0 1 N N N N N N 0.312   -14.164 -41.044 -2.511  -2.321 0.409  O45  A1EJ6 45 
A1EJ6 O46  O4  O  0 1 N N N N N N -0.276  -10.227 -37.927 -6.399  0.414  0.246  O46  A1EJ6 46 
A1EJ6 O47  O5  O  0 1 N N N N N N -1.034  -7.100  -39.270 -10.577 -2.913 -2.283 O47  A1EJ6 47 
A1EJ6 O48  O6  O  0 1 N N N N N N -10.693 -25.610 -41.797 14.292  -1.863 -0.406 O48  A1EJ6 48 
A1EJ6 CL49 CL1 CL 0 0 N N N N N N 2.581   -12.873 -42.794 -3.908  -4.821 1.138  CL49 A1EJ6 49 
A1EJ6 H1   H1  H  0 1 N N N N N N 0.530   -16.670 -41.743 -0.609  -3.560 0.458  H1   A1EJ6 50 
A1EJ6 H2   H2  H  0 1 N N N N N N -1.652  -13.585 -40.954 -1.908  -0.387 0.814  H2   A1EJ6 51 
A1EJ6 H3   H3  H  0 1 N N N N N N -1.138  -14.816 -39.751 -2.112  -0.781 -0.909 H3   A1EJ6 52 
A1EJ6 H4   H4  H  0 1 N N N N N N -12.136 -22.079 -44.900 9.788   1.337  2.785  H4   A1EJ6 53 
A1EJ6 H5   H5  H  0 1 N N N N N N -10.517 -22.495 -45.557 10.806  2.057  1.515  H5   A1EJ6 54 
A1EJ6 H6   H6  H  0 1 N N N N N N 2.920   -10.166 -41.495 -6.622  -3.975 1.274  H6   A1EJ6 55 
A1EJ6 H7   H7  H  0 1 N N N N N N -2.211  -10.170 -38.610 -5.012  1.259  -1.030 H7   A1EJ6 56 
A1EJ6 H8   H8  H  0 1 N N N N N N -1.727  -11.667 -37.742 -4.807  1.652  0.694  H8   A1EJ6 57 
A1EJ6 H9   H9  H  0 1 N N N N N N -8.570  -16.798 -45.297 5.547   2.907  -1.696 H9   A1EJ6 58 
A1EJ6 H10  H10 H  0 1 N N N N N N -6.838  -15.105 -46.261 3.532   2.621  -3.077 H10  A1EJ6 59 
A1EJ6 H11  H11 H  0 1 N N N N N N -4.406  -15.065 -45.319 1.880   0.890  -2.509 H11  A1EJ6 60 
A1EJ6 H12  H12 H  0 1 N N N N N N -5.447  -18.400 -42.457 4.269   -0.277 0.850  H12  A1EJ6 61 
A1EJ6 H13  H13 H  0 1 N N N N N N -2.633  -18.596 -44.320 3.434   -2.416 -0.269 H13  A1EJ6 62 
A1EJ6 H14  H14 H  0 1 N N N N N N -0.205  -18.570 -43.366 1.777   -4.140 0.312  H14  A1EJ6 63 
A1EJ6 H15  H15 H  0 1 N N N N N N -4.407  -14.808 -40.996 -0.062  1.008  -1.677 H15  A1EJ6 64 
A1EJ6 H16  H16 H  0 1 N N N N N N -3.306  -13.572 -41.694 -0.731  1.092  -0.030 H16  A1EJ6 65 
A1EJ6 H17  H17 H  0 1 N N N N N N -4.572  -14.330 -42.719 0.954   1.580  -0.332 H17  A1EJ6 66 
A1EJ6 H18  H18 H  0 1 N N N N N N -8.178  -19.462 -45.157 6.557   3.483  0.042  H18  A1EJ6 67 
A1EJ6 H19  H19 H  0 1 N N N N N N -9.605  -18.496 -44.649 7.421   2.313  -0.984 H19  A1EJ6 68 
A1EJ6 H20  H20 H  0 1 N N N N N N -9.801  -20.348 -42.753 8.901   3.383  0.741  H20  A1EJ6 69 
A1EJ6 H21  H21 H  0 1 N N N N N N -8.826  -21.329 -43.900 7.883   2.663  2.012  H21  A1EJ6 70 
A1EJ6 H22  H22 H  0 1 N N N N N N -0.797  -12.770 -38.920 -3.836  -0.090 0.057  H22  A1EJ6 71 
A1EJ6 H23  H23 H  0 1 N N N N N N 2.764   -8.690  -38.750 -8.488  -2.557 1.536  H23  A1EJ6 72 
A1EJ6 H24  H24 H  0 1 N N N N N N 1.026   -8.238  -38.700 -8.314  -0.789 1.431  H24  A1EJ6 73 
A1EJ6 H25  H25 H  0 1 N N N N N N -0.212  -10.449 -35.309 -6.681  2.396  -2.374 H25  A1EJ6 74 
A1EJ6 H26  H26 H  0 1 N N N N N N -1.019  -9.409  -33.062 -8.012  4.439  -2.697 H26  A1EJ6 75 
A1EJ6 H27  H27 H  0 1 N N N N N N -3.379  -8.322  -32.892 -8.436  5.950  -0.803 H27  A1EJ6 76 
A1EJ6 H28  H28 H  0 1 N N N N N N -4.135  -9.303  -37.226 -6.183  3.343  1.753  H28  A1EJ6 77 
A1EJ6 H29  H29 H  0 1 N N N N N N 1.034   -6.284  -41.527 -10.410 -0.656 0.192  H29  A1EJ6 78 
A1EJ6 H30  H30 H  0 1 N N N N N N 0.066   -7.774  -41.263 -10.584 -2.425 0.297  H30  A1EJ6 79 
A1EJ6 H31  H31 H  0 1 N N N N N N 0.872   -6.594  -38.709 -11.855 -1.428 -1.627 H31  A1EJ6 80 
A1EJ6 H32  H32 H  0 1 N N N N N N 0.005   -5.392  -39.725 -10.312 -0.864 -2.310 H32  A1EJ6 81 
A1EJ6 H33  H33 H  0 1 N N N N N N -10.733 -23.906 -43.671 11.630  -0.192 2.272  H33  A1EJ6 82 
A1EJ6 H34  H34 H  0 1 N N N N N N -9.753  -22.532 -43.058 10.104  -0.906 1.699  H34  A1EJ6 83 
A1EJ6 H35  H35 H  0 1 N N N N N N -10.129 -23.088 -41.418 11.141  -2.117 -0.601 H35  A1EJ6 84 
A1EJ6 H36  H36 H  0 1 N N N N N N -11.652 -22.508 -40.663 12.205  -2.002 0.827  H36  A1EJ6 85 
A1EJ6 H37  H37 H  0 1 N N N N N N -12.116 -24.831 -40.418 12.942  -1.816 -1.982 H37  A1EJ6 86 
A1EJ6 H38  H38 H  0 1 N N N N N N -13.633 -25.000 -41.745 14.302  0.496  -1.197 H38  A1EJ6 87 
A1EJ6 H39  H39 H  0 1 N N N N N N -12.459 -25.482 -43.016 12.774  0.517  -2.135 H39  A1EJ6 88 
A1EJ6 H40  H40 H  0 1 N N N N N N -13.718 -22.782 -42.518 13.149  0.747  0.904  H40  A1EJ6 89 
A1EJ6 H41  H41 H  0 1 N N N N N N -12.961 -23.418 -44.018 12.153  1.778  -0.174 H41  A1EJ6 90 
A1EJ6 H42  H42 H  0 1 N N N N N N 2.251   -8.399  -41.281 -8.472  -2.595 -0.894 H42  A1EJ6 91 
A1EJ6 H45  H45 H  0 1 N N N N N N -1.416  -6.716  -38.490 -10.940 -3.000 -3.175 H45  A1EJ6 92 
A1EJ6 H46  H46 H  0 1 N N N N N N -9.991  -25.533 -41.161 15.092  -1.775 -0.942 H46  A1EJ6 93 
# 
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 
A1EJ6 C05  C06 DOUB Y N 1  
A1EJ6 C05  C04 SING Y N 2  
A1EJ6 C06  C07 SING Y N 3  
A1EJ6 C04  C09 DOUB Y N 4  
A1EJ6 C20  O44 SING N N 5  
A1EJ6 C20  C38 SING N N 6  
A1EJ6 O44  C19 SING N N 7  
A1EJ6 C18  C19 SING N N 8  
A1EJ6 C18  O43 SING N N 9  
A1EJ6 C07  C10 SING N N 10 
A1EJ6 C07  C08 DOUB Y N 11 
A1EJ6 C09  O43 SING N N 12 
A1EJ6 C09  C08 SING Y N 13 
A1EJ6 C11  C10 DOUB Y N 14 
A1EJ6 C11  C12 SING Y N 15 
A1EJ6 C38  N03 SING N N 16 
A1EJ6 C10  C15 SING Y N 17 
A1EJ6 C12  C13 DOUB Y N 18 
A1EJ6 C42  N03 SING N N 19 
A1EJ6 C42  C41 SING N N 20 
A1EJ6 CL49 C21 SING N N 21 
A1EJ6 N03  C39 SING N N 22 
A1EJ6 C15  C16 SING N N 23 
A1EJ6 C15  C14 DOUB Y N 24 
A1EJ6 C41  C40 SING N N 25 
A1EJ6 C13  C14 SING Y N 26 
A1EJ6 O48  C40 SING N N 27 
A1EJ6 C14  C17 SING N N 28 
A1EJ6 C39  C40 SING N N 29 
A1EJ6 C21  C26 DOUB Y N 30 
A1EJ6 C21  C22 SING Y N 31 
A1EJ6 O45  C17 SING N N 32 
A1EJ6 O45  C22 SING N N 33 
A1EJ6 C26  C25 SING Y N 34 
A1EJ6 C36  N02 SING N N 35 
A1EJ6 C36  C37 SING N N 36 
A1EJ6 C22  C23 DOUB Y N 37 
A1EJ6 N02  C27 SING N N 38 
A1EJ6 C25  C27 SING N N 39 
A1EJ6 C25  C24 DOUB Y N 40 
A1EJ6 C37  O47 SING N N 41 
A1EJ6 C23  C24 SING Y N 42 
A1EJ6 C24  O46 SING N N 43 
A1EJ6 O46  C28 SING N N 44 
A1EJ6 C28  C29 SING N N 45 
A1EJ6 C29  C34 DOUB Y N 46 
A1EJ6 C29  C30 SING Y N 47 
A1EJ6 C34  C33 SING Y N 48 
A1EJ6 C30  C31 DOUB Y N 49 
A1EJ6 C33  C35 SING N N 50 
A1EJ6 C33  C32 DOUB Y N 51 
A1EJ6 C35  N01 TRIP N N 52 
A1EJ6 C31  C32 SING Y N 53 
A1EJ6 C13  H1  SING N N 54 
A1EJ6 C17  H2  SING N N 55 
A1EJ6 C17  H3  SING N N 56 
A1EJ6 C20  H4  SING N N 57 
A1EJ6 C20  H5  SING N N 58 
A1EJ6 C26  H6  SING N N 59 
A1EJ6 C28  H7  SING N N 60 
A1EJ6 C28  H8  SING N N 61 
A1EJ6 C04  H9  SING N N 62 
A1EJ6 C05  H10 SING N N 63 
A1EJ6 C06  H11 SING N N 64 
A1EJ6 C08  H12 SING N N 65 
A1EJ6 C11  H13 SING N N 66 
A1EJ6 C12  H14 SING N N 67 
A1EJ6 C16  H15 SING N N 68 
A1EJ6 C16  H16 SING N N 69 
A1EJ6 C16  H17 SING N N 70 
A1EJ6 C18  H18 SING N N 71 
A1EJ6 C18  H19 SING N N 72 
A1EJ6 C19  H20 SING N N 73 
A1EJ6 C19  H21 SING N N 74 
A1EJ6 C23  H22 SING N N 75 
A1EJ6 C27  H23 SING N N 76 
A1EJ6 C27  H24 SING N N 77 
A1EJ6 C30  H25 SING N N 78 
A1EJ6 C31  H26 SING N N 79 
A1EJ6 C32  H27 SING N N 80 
A1EJ6 C34  H28 SING N N 81 
A1EJ6 C36  H29 SING N N 82 
A1EJ6 C36  H30 SING N N 83 
A1EJ6 C37  H31 SING N N 84 
A1EJ6 C37  H32 SING N N 85 
A1EJ6 C38  H33 SING N N 86 
A1EJ6 C38  H34 SING N N 87 
A1EJ6 C39  H35 SING N N 88 
A1EJ6 C39  H36 SING N N 89 
A1EJ6 C40  H37 SING N N 90 
A1EJ6 C41  H38 SING N N 91 
A1EJ6 C41  H39 SING N N 92 
A1EJ6 C42  H40 SING N N 93 
A1EJ6 C42  H41 SING N N 94 
A1EJ6 N02  H42 SING N N 95 
A1EJ6 O47  H45 SING N N 96 
A1EJ6 O48  H46 SING N N 97 
# 
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 
A1EJ6 InChI            InChI                1.06  "InChI=1S/C39H44ClN3O6/c1-28-32(8-4-10-36(28)31-7-3-9-35(20-31)47-18-17-46-16-14-43-13-11-34(45)25-43)27-49-39-22-38(33(21-37(39)40)24-42-12-15-44)48-26-30-6-2-5-29(19-30)23-41/h2-10,19-22,34,42,44-45H,11-18,24-27H2,1H3/t34-/m1/s1" 
A1EJ6 InChIKey         InChI                1.06  NXKSKHKWKCOEGY-UUWRZZSWSA-N                                                                                                                                                                                                             
A1EJ6 SMILES_CANONICAL CACTVS               3.385 "Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CNCCO)cc2Cl)cccc1c4cccc(OCCOCCN5CC[C@@H](O)C5)c4"                                                                                                                                                        
A1EJ6 SMILES           CACTVS               3.385 "Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CNCCO)cc2Cl)cccc1c4cccc(OCCOCCN5CC[CH](O)C5)c4"                                                                                                                                                          
A1EJ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1c2cccc(c2)OCCOCCN3CC[C@H](C3)O)COc4cc(c(cc4Cl)CNCCO)OCc5cccc(c5)C#N"                                                                                                                                                         
A1EJ6 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1c2cccc(c2)OCCOCCN3CCC(C3)O)COc4cc(c(cc4Cl)CNCCO)OCc5cccc(c5)C#N"                                                                                                                                                             
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_pdbx_chem_comp_identifier.comp_id           A1EJ6 
_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        "3-[[4-chloranyl-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[3-[2-[2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethoxy]ethoxy]phenyl]phenyl]methoxy]phenoxy]methyl]benzenecarbonitrile" 
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loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EJ6 "Create component" 2025-01-18 PDBC 
A1EJ6 "Initial release"  2025-06-25 RCSB 
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