data_A1H83
# 
_chem_comp.id                                    A1H83 
_chem_comp.name                                  "N-[2-[2-[(3R)-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethyl]-2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C48 H57 N9 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-22 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        888.022 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H83 
_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        9F1L 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H83 N   N1  N 0 1 N N N N N N -24.417 -11.984 0.389  11.267  1.508  0.236  N   A1H83 1   
A1H83 C   C1  C 0 1 N N N N N N -24.813 -12.752 -0.677 11.137  2.258  -0.868 C   A1H83 2   
A1H83 O   O1  O 0 1 N N N N N N -24.595 -13.961 -0.682 11.935  3.146  -1.080 O   A1H83 3   
A1H83 O7  O2  O 0 1 N N N N N N -24.183 -10.035 1.525  10.608  -0.148 1.536  O7  A1H83 4   
A1H83 C3  C2  C 0 1 N N N N N N -24.571 -10.629 0.525  10.428  0.503  0.529  C3  A1H83 5   
A1H83 C4  C3  C 0 1 N N R N N N -25.224 -9.891  -0.626 9.267   0.167  -0.370 C4  A1H83 6   
A1H83 C2  C4  C 0 1 N N N N N N -26.219 -10.775 -1.372 9.620   0.547  -1.811 C2  A1H83 7   
A1H83 C1  C5  C 0 1 N N N N N N -25.507 -12.052 -1.808 10.021  2.019  -1.850 C1  A1H83 8   
A1H83 N1  N2  N 0 1 N N N N N N -25.763 -8.606  -0.191 8.989   -1.270 -0.294 N1  A1H83 9   
A1H83 C6  C6  C 0 1 N N N N N N -26.765 -8.408  0.770  7.819   -1.799 0.106  C6  A1H83 10  
A1H83 O6  O3  O 0 1 N N N N N N -27.357 -9.297  1.350  6.841   -1.171 0.457  O6  A1H83 11  
A1H83 C7  C7  C 0 1 Y N N N N N -26.922 -6.936  0.903  7.922   -3.268 0.047  C7  A1H83 12  
A1H83 C12 C8  C 0 1 Y N N N N N -27.748 -6.100  1.672  7.052   -4.316 0.335  C12 A1H83 13  
A1H83 C11 C9  C 0 1 Y N N N N N -27.669 -4.718  1.566  7.481   -5.632 0.165  C11 A1H83 14  
A1H83 C10 C10 C 0 1 Y N N N N N -26.777 -4.148  0.674  8.757   -5.897 -0.285 C10 A1H83 15  
A1H83 C9  C11 C 0 1 Y N N N N N -25.950 -4.945  -0.097 9.634   -4.860 -0.575 C9  A1H83 16  
A1H83 C8  C12 C 0 1 Y N N N N N -26.030 -6.329  0.029  9.226   -3.547 -0.413 C8  A1H83 17  
A1H83 C5  C13 C 0 1 N N N N N N -25.275 -7.389  -0.681 9.869   -2.233 -0.622 C5  A1H83 18  
A1H83 O1  O4  O 0 1 N N N N N N -24.404 -7.278  -1.525 11.002  -2.053 -1.021 O1  A1H83 19  
A1H83 O2  O5  O 0 1 N N N N N N -28.644 -6.722  2.497  5.797   -4.059 0.778  O2  A1H83 20  
A1H83 C13 C14 C 0 1 N N N N N N -29.403 -5.879  3.378  4.962   -5.187 1.052  C13 A1H83 21  
A1H83 C14 C15 C 0 1 N N N N N N -30.245 -6.762  4.248  3.594   -4.702 1.538  C14 A1H83 22  
A1H83 N2  N3  N 0 1 N N N N N N -29.441 -7.500  5.212  2.922   -3.976 0.458  N2  A1H83 23  
A1H83 C15 C16 C 0 1 N N N N N N -29.646 -8.790  5.464  1.695   -3.454 0.658  C15 A1H83 24  
A1H83 O5  O6  O 0 1 N N N N N N -30.631 -9.407  5.069  1.148   -3.587 1.733  O5  A1H83 25  
A1H83 C16 C17 C 0 1 N N N N N N -28.548 -9.472  6.257  1.003   -2.707 -0.452 C16 A1H83 26  
A1H83 N3  N4  N 0 1 N N N N N N -27.239 -8.952  5.887  -0.310  -2.242 0.014  N3  A1H83 27  
A1H83 C47 C18 C 0 1 N N N N N N -26.877 -9.367  4.528  -1.206  -3.376 0.279  C47 A1H83 28  
A1H83 C46 C19 C 0 1 N N N N N N -25.552 -8.777  4.143  -2.533  -2.855 0.837  C46 A1H83 29  
A1H83 N4  N5  N 0 1 N N N N N N -24.513 -9.236  5.065  -3.135  -1.925 -0.128 N4  A1H83 30  
A1H83 C18 C20 C 0 1 N N N N N N -24.857 -8.815  6.424  -2.239  -0.791 -0.394 C18 A1H83 31  
A1H83 C17 C21 C 0 1 N N N N N N -26.200 -9.384  6.830  -0.913  -1.313 -0.951 C17 A1H83 32  
A1H83 C19 C22 C 0 1 N N N N N N -23.202 -8.727  4.667  -4.449  -1.461 0.338  C19 A1H83 33  
A1H83 C20 C23 C 0 1 N N N N N N -22.115 -9.709  5.018  -5.151  -0.702 -0.790 C20 A1H83 34  
A1H83 N5  N6  N 0 1 Y N N N N N -20.801 -9.226  4.611  -6.461  -0.238 -0.325 N5  A1H83 35  
A1H83 C36 C24 C 0 1 Y N N N N N -19.916 -8.532  5.419  -7.652  -0.931 -0.411 C36 A1H83 36  
A1H83 C37 C25 C 0 1 Y N N N N N -20.003 -8.108  6.733  -8.008  -2.177 -0.912 C37 A1H83 37  
A1H83 C38 C26 C 0 1 Y N N N N N -18.879 -7.528  7.294  -9.308  -2.594 -0.852 C38 A1H83 38  
A1H83 C39 C27 C 0 1 Y N N N N N -17.700 -7.371  6.557  -10.290 -1.775 -0.288 C39 A1H83 39  
A1H83 C40 C28 C 0 1 Y N N N N N -16.485 -6.840  7.223  -11.699 -2.241 -0.230 C40 A1H83 40  
A1H83 C43 C29 C 0 1 Y N N N N N -16.362 -5.700  8.050  -12.832 -1.701 -0.900 C43 A1H83 41  
A1H83 C44 C30 C 0 1 N N N N N N -17.432 -4.747  8.472  -12.852 -0.516 -1.831 C44 A1H83 42  
A1H83 N8  N7  N 0 1 Y N N N N N -15.130 -5.532  8.451  -13.847 -2.433 -0.548 N8  A1H83 43  
A1H83 O4  O7  O 0 1 Y N N N N N -14.387 -6.601  7.881  -13.525 -3.316 0.212  O4  A1H83 44  
A1H83 C41 C31 C 0 1 Y N N N N N -15.229 -7.365  7.154  -12.211 -3.294 0.473  C41 A1H83 45  
A1H83 C42 C32 C 0 1 N N N N N N -14.635 -8.535  6.461  -11.451 -4.239 1.367  C42 A1H83 46  
A1H83 C45 C33 C 0 1 Y N N N N N -17.648 -7.764  5.221  -9.954  -0.528 0.218  C45 A1H83 47  
A1H83 C35 C34 C 0 1 Y N N N N N -18.772 -8.355  4.653  -8.628  -0.096 0.159  C35 A1H83 48  
A1H83 N7  N8  N 0 1 Y N N N N N -18.956 -8.904  3.384  -7.995  1.039  0.556  N7  A1H83 49  
A1H83 C21 C35 C 0 1 Y N N N N N -20.168 -9.411  3.409  -6.727  0.952  0.278  C21 A1H83 50  
A1H83 C22 C36 C 0 1 N N N N N N -20.812 -10.147 2.285  -5.703  2.017  0.575  C22 A1H83 51  
A1H83 C23 C37 C 0 1 N N N N N N -20.031 -10.037 0.979  -5.603  2.975  -0.613 C23 A1H83 52  
A1H83 C24 C38 C 0 1 Y N N N N N -20.678 -10.807 -0.149 -4.579  4.040  -0.316 C24 A1H83 53  
A1H83 C34 C39 C 0 1 Y N N N N N -21.444 -10.157 -1.106 -4.964  5.213  0.308  C34 A1H83 54  
A1H83 C33 C40 C 0 1 Y N N N N N -22.006 -10.849 -2.166 -4.028  6.190  0.581  C33 A1H83 55  
A1H83 C27 C41 C 0 1 Y N N N N N -21.813 -12.217 -2.276 -2.700  5.995  0.230  C27 A1H83 56  
A1H83 C26 C42 C 0 1 Y N N N N N -21.061 -12.885 -1.323 -2.316  4.818  -0.394 C26 A1H83 57  
A1H83 C25 C43 C 0 1 Y N N N N N -20.501 -12.179 -0.271 -3.256  3.840  -0.661 C25 A1H83 58  
A1H83 O3  O8  O 0 1 N N N N N N -22.397 -12.831 -3.358 -1.777  6.956  0.498  O3  A1H83 59  
A1H83 C28 C44 C 0 1 N N N N N N -22.032 -14.189 -3.664 -0.429  6.687  0.109  C28 A1H83 60  
A1H83 C29 C45 C 0 1 N N N N N N -22.472 -14.473 -5.087 0.459   7.873  0.489  C29 A1H83 61  
A1H83 C30 C46 C 0 1 N N N N N N -22.286 -15.926 -5.517 1.902   7.585  0.073  C30 A1H83 62  
A1H83 N6  N9  N 0 1 N N N N N N -20.914 -16.282 -5.911 2.754   8.725  0.438  N6  A1H83 63  
A1H83 C32 C47 C 0 1 N N N N N N -20.898 -17.540 -6.659 2.835   8.875  1.897  C32 A1H83 64  
A1H83 C31 C48 C 0 1 N N N N N N -20.287 -15.230 -6.707 4.093   8.592  -0.153 C31 A1H83 65  
A1H83 H4  H1  H 0 1 N N N N N N -23.970 -12.462 1.145  11.998  1.697  0.845  H4  A1H83 66  
A1H83 H5  H2  H 0 1 N N N N N N -24.419 -9.670  -1.342 8.386   0.725  -0.051 H5  A1H83 67  
A1H83 H3  H3  H 0 1 N N N N N N -26.597 -10.242 -2.257 10.456  -0.062 -2.156 H3  A1H83 68  
A1H83 H2  H4  H 0 1 N N N N N N -27.059 -11.028 -0.709 8.757   0.380  -2.456 H2  A1H83 69  
A1H83 H1  H5  H 0 1 N N N N N N -24.759 -11.793 -2.572 9.160   2.631  -1.578 H1  A1H83 70  
A1H83 H   H6  H 0 1 N N N N N N -26.250 -12.737 -2.241 10.355  2.284  -2.853 H   A1H83 71  
A1H83 H8  H7  H 0 1 N N N N N N -28.301 -4.090  2.177  6.810   -6.448 0.387  H8  A1H83 72  
A1H83 H7  H8  H 0 1 N N N N N N -26.726 -3.073  0.579  9.078   -6.920 -0.413 H7  A1H83 73  
A1H83 H6  H9  H 0 1 N N N N N N -25.251 -4.499  -0.788 10.631  -5.078 -0.927 H6  A1H83 74  
A1H83 H10 H10 H 0 1 N N N N N N -28.722 -5.280  4.001  4.837   -5.776 0.143  H10 A1H83 75  
A1H83 H9  H11 H 0 1 N N N N N N -30.048 -5.209  2.791  5.425   -5.802 1.823  H9  A1H83 76  
A1H83 H12 H12 H 0 1 N N N N N N -30.969 -6.138  4.792  2.989   -5.560 1.831  H12 A1H83 77  
A1H83 H11 H13 H 0 1 N N N N N N -30.784 -7.479  3.611  3.726   -4.041 2.394  H11 A1H83 78  
A1H83 H13 H14 H 0 1 N N N N N N -28.711 -7.022  5.700  3.359   -3.870 -0.401 H13 A1H83 79  
A1H83 H15 H15 H 0 1 N N N N N N -28.716 -9.295  7.330  1.609   -1.850 -0.746 H15 A1H83 80  
A1H83 H14 H16 H 0 1 N N N N N N -28.576 -10.553 6.055  0.872   -3.369 -1.309 H14 A1H83 81  
A1H83 H55 H18 H 0 1 N N N N N N -27.648 -9.020  3.824  -1.390  -3.919 -0.648 H55 A1H83 82  
A1H83 H56 H19 H 0 1 N N N N N N -26.812 -10.464 4.488  -0.743  -4.044 1.006  H56 A1H83 83  
A1H83 H53 H20 H 0 1 N N N N N N -25.616 -7.680  4.184  -3.210  -3.692 1.007  H53 A1H83 84  
A1H83 H54 H21 H 0 1 N N N N N N -25.296 -9.092  3.120  -2.352  -2.336 1.778  H54 A1H83 85  
A1H83 H18 H23 H 0 1 N N N N N N -24.902 -7.717  6.462  -2.702  -0.124 -1.120 H18 A1H83 86  
A1H83 H19 H24 H 0 1 N N N N N N -24.086 -9.175  7.121  -2.056  -0.248 0.533  H19 A1H83 87  
A1H83 H16 H25 H 0 1 N N N N N N -26.455 -9.029  7.839  -0.236  -0.475 -1.122 H16 A1H83 88  
A1H83 H17 H26 H 0 1 N N N N N N -26.144 -10.483 6.831  -1.093  -1.832 -1.893 H17 A1H83 89  
A1H83 H20 H27 H 0 1 N N N N N N -23.196 -8.557  3.580  -5.054  -2.318 0.631  H20 A1H83 90  
A1H83 H21 H28 H 0 1 N N N N N N -23.011 -7.777  5.188  -4.317  -0.799 1.194  H21 A1H83 91  
A1H83 H23 H29 H 0 1 N N N N N N -22.115 -9.867  6.107  -4.545  0.156  -1.083 H23 A1H83 92  
A1H83 H22 H30 H 0 1 N N N N N N -22.318 -10.663 4.509  -5.283  -1.363 -1.646 H22 A1H83 93  
A1H83 H44 H31 H 0 1 N N N N N N -20.915 -8.225  7.300  -7.257  -2.817 -1.350 H44 A1H83 94  
A1H83 H45 H32 H 0 1 N N N N N N -18.912 -7.190  8.319  -9.579  -3.563 -1.243 H45 A1H83 95  
A1H83 H49 H33 H 0 1 N N N N N N -16.997 -3.969  9.117  -12.683 -0.855 -2.854 H49 A1H83 96  
A1H83 H51 H34 H 0 1 N N N N N N -17.877 -4.278  7.582  -13.821 -0.020 -1.768 H51 A1H83 97  
A1H83 H50 H35 H 0 1 N N N N N N -18.210 -5.292  9.028  -12.066 0.184  -1.546 H50 A1H83 98  
A1H83 H48 H36 H 0 1 N N N N N N -13.556 -8.578  6.672  -11.440 -3.847 2.385  H48 A1H83 99  
A1H83 H47 H37 H 0 1 N N N N N N -15.115 -9.457  6.821  -11.935 -5.215 1.359  H47 A1H83 100 
A1H83 H46 H38 H 0 1 N N N N N N -14.793 -8.438  5.377  -10.427 -4.338 1.005  H46 A1H83 101 
A1H83 H52 H39 H 0 1 N N N N N N -16.752 -7.613  4.638  -10.713 0.105  0.654  H52 A1H83 102 
A1H83 H25 H40 H 0 1 N N N N N N -20.889 -11.209 2.560  -6.004  2.571  1.464  H25 A1H83 103 
A1H83 H24 H41 H 0 1 N N N N N N -21.820 -9.735  2.127  -4.734  1.551  0.749  H24 A1H83 104 
A1H83 H26 H42 H 0 1 N N N N N N -19.970 -8.977  0.693  -5.303  2.421  -1.503 H26 A1H83 105 
A1H83 H27 H43 H 0 1 N N N N N N -19.017 -10.432 1.140  -6.573  3.441  -0.787 H27 A1H83 106 
A1H83 H43 H44 H 0 1 N N N N N N -21.605 -9.092  -1.023 -5.998  5.364  0.580  H43 A1H83 107 
A1H83 H42 H45 H 0 1 N N N N N N -22.593 -10.324 -2.905 -4.330  7.107  1.067  H42 A1H83 108 
A1H83 H29 H46 H 0 1 N N N N N N -20.912 -13.952 -1.400 -1.283  4.663  -0.668 H29 A1H83 109 
A1H83 H28 H47 H 0 1 N N N N N N -19.916 -12.705 0.468  -2.956  2.922  -1.144 H28 A1H83 110 
A1H83 H31 H48 H 0 1 N N N N N N -20.943 -14.313 -3.576 -0.075  5.791  0.619  H31 A1H83 111 
A1H83 H30 H49 H 0 1 N N N N N N -22.537 -14.878 -2.971 -0.386  6.531  -0.969 H30 A1H83 112 
A1H83 H32 H50 H 0 1 N N N N N N -23.539 -14.220 -5.176 0.105   8.769  -0.021 H32 A1H83 113 
A1H83 H33 H51 H 0 1 N N N N N N -21.886 -13.834 -5.764 0.416   8.029  1.567  H33 A1H83 114 
A1H83 H35 H52 H 0 1 N N N N N N -22.579 -16.572 -4.676 2.256   6.689  0.583  H35 A1H83 115 
A1H83 H34 H53 H 0 1 N N N N N N -22.949 -16.117 -6.374 1.945   7.430  -1.005 H34 A1H83 116 
A1H83 H40 H55 H 0 1 N N N N N N -19.864 -17.786 -6.942 3.257   7.970  2.333  H40 A1H83 117 
A1H83 H41 H56 H 0 1 N N N N N N -21.307 -18.345 -6.031 3.472   9.726  2.139  H41 A1H83 118 
A1H83 H39 H57 H 0 1 N N N N N N -21.512 -17.435 -7.566 1.837   9.042  2.301  H39 A1H83 119 
A1H83 H38 H58 H 0 1 N N N N N N -19.266 -15.535 -6.980 4.009   8.552  -1.239 H38 A1H83 120 
A1H83 H37 H59 H 0 1 N N N N N N -20.876 -15.062 -7.621 4.703   9.449  0.133  H37 A1H83 121 
A1H83 H36 H60 H 0 1 N N N N N N -20.247 -14.301 -6.120 4.560   7.676  0.209  H36 A1H83 122 
# 
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 
A1H83 O   C   DOUB N N 1   
A1H83 C   C1  SING N N 2   
A1H83 C1  C2  SING N N 3   
A1H83 C   N   SING N N 4   
A1H83 N   C3  SING N N 5   
A1H83 C4  C3  SING N N 6   
A1H83 C2  C4  SING N N 7   
A1H83 N1  C4  SING N N 8   
A1H83 N1  C5  SING N N 9   
A1H83 O1  C5  DOUB N N 10  
A1H83 C6  N1  SING N N 11  
A1H83 C7  C6  SING N N 12  
A1H83 C7  C8  DOUB Y N 13  
A1H83 C5  C8  SING N N 14  
A1H83 C8  C9  SING Y N 15  
A1H83 C9  C10 DOUB Y N 16  
A1H83 C10 C11 SING Y N 17  
A1H83 C11 C12 DOUB Y N 18  
A1H83 C12 C7  SING Y N 19  
A1H83 O2  C12 SING N N 20  
A1H83 C13 O2  SING N N 21  
A1H83 C14 C13 SING N N 22  
A1H83 N2  C14 SING N N 23  
A1H83 C15 N2  SING N N 24  
A1H83 C16 C15 SING N N 25  
A1H83 N3  C16 SING N N 26  
A1H83 N3  C17 SING N N 27  
A1H83 C17 C18 SING N N 28  
A1H83 C18 N4  SING N N 29  
A1H83 C19 N4  SING N N 30  
A1H83 C20 C19 SING N N 31  
A1H83 N5  C20 SING N N 32  
A1H83 N5  C21 SING Y N 33  
A1H83 C22 C21 SING N N 34  
A1H83 C23 C22 SING N N 35  
A1H83 C24 C23 SING N N 36  
A1H83 C24 C25 DOUB Y N 37  
A1H83 C25 C26 SING Y N 38  
A1H83 C26 C27 DOUB Y N 39  
A1H83 O3  C27 SING N N 40  
A1H83 C28 O3  SING N N 41  
A1H83 C29 C28 SING N N 42  
A1H83 C30 C29 SING N N 43  
A1H83 N6  C30 SING N N 44  
A1H83 C31 N6  SING N N 45  
A1H83 C32 N6  SING N N 46  
A1H83 C27 C33 SING Y N 47  
A1H83 C33 C34 DOUB Y N 48  
A1H83 C34 C24 SING Y N 49  
A1H83 C21 N7  DOUB Y N 50  
A1H83 N7  C35 SING Y N 51  
A1H83 C35 C36 DOUB Y N 52  
A1H83 C36 N5  SING Y N 53  
A1H83 C37 C36 SING Y N 54  
A1H83 C38 C37 DOUB Y N 55  
A1H83 C39 C38 SING Y N 56  
A1H83 C40 C39 SING N N 57  
A1H83 C40 C41 DOUB Y N 58  
A1H83 C42 C41 SING N N 59  
A1H83 C41 O4  SING Y N 60  
A1H83 O4  N8  SING Y N 61  
A1H83 N8  C43 DOUB Y N 62  
A1H83 C43 C40 SING Y N 63  
A1H83 C44 C43 SING N N 64  
A1H83 C45 C39 DOUB Y N 65  
A1H83 C35 C45 SING Y N 66  
A1H83 N4  C46 SING N N 67  
A1H83 C46 C47 SING N N 68  
A1H83 C47 N3  SING N N 69  
A1H83 O5  C15 DOUB N N 70  
A1H83 O6  C6  DOUB N N 71  
A1H83 C3  O7  DOUB N N 72  
A1H83 N   H4  SING N N 73  
A1H83 C4  H5  SING N N 74  
A1H83 C2  H3  SING N N 75  
A1H83 C2  H2  SING N N 76  
A1H83 C1  H1  SING N N 77  
A1H83 C1  H   SING N N 78  
A1H83 C11 H8  SING N N 79  
A1H83 C10 H7  SING N N 80  
A1H83 C9  H6  SING N N 81  
A1H83 C13 H10 SING N N 82  
A1H83 C13 H9  SING N N 83  
A1H83 C14 H12 SING N N 84  
A1H83 C14 H11 SING N N 85  
A1H83 N2  H13 SING N N 86  
A1H83 C16 H15 SING N N 87  
A1H83 C16 H14 SING N N 88  
A1H83 C47 H55 SING N N 89  
A1H83 C47 H56 SING N N 90  
A1H83 C46 H53 SING N N 91  
A1H83 C46 H54 SING N N 92  
A1H83 C18 H18 SING N N 93  
A1H83 C18 H19 SING N N 94  
A1H83 C17 H16 SING N N 95  
A1H83 C17 H17 SING N N 96  
A1H83 C19 H20 SING N N 97  
A1H83 C19 H21 SING N N 98  
A1H83 C20 H23 SING N N 99  
A1H83 C20 H22 SING N N 100 
A1H83 C37 H44 SING N N 101 
A1H83 C38 H45 SING N N 102 
A1H83 C44 H49 SING N N 103 
A1H83 C44 H51 SING N N 104 
A1H83 C44 H50 SING N N 105 
A1H83 C42 H48 SING N N 106 
A1H83 C42 H47 SING N N 107 
A1H83 C42 H46 SING N N 108 
A1H83 C45 H52 SING N N 109 
A1H83 C22 H25 SING N N 110 
A1H83 C22 H24 SING N N 111 
A1H83 C23 H26 SING N N 112 
A1H83 C23 H27 SING N N 113 
A1H83 C34 H43 SING N N 114 
A1H83 C33 H42 SING N N 115 
A1H83 C26 H29 SING N N 116 
A1H83 C25 H28 SING N N 117 
A1H83 C28 H31 SING N N 118 
A1H83 C28 H30 SING N N 119 
A1H83 C29 H32 SING N N 120 
A1H83 C29 H33 SING N N 121 
A1H83 C30 H35 SING N N 122 
A1H83 C30 H34 SING N N 123 
A1H83 C32 H40 SING N N 124 
A1H83 C32 H41 SING N N 125 
A1H83 C32 H39 SING N N 126 
A1H83 C31 H38 SING N N 127 
A1H83 C31 H37 SING N N 128 
A1H83 C31 H36 SING N N 129 
# 
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 
A1H83 InChI            InChI                1.06  "InChI=1S/C48H57N9O8/c1-31-44(32(2)65-52-31)34-12-15-38-37(29-34)50-41(17-11-33-9-13-35(14-10-33)63-27-6-20-53(3)4)56(38)26-25-54-21-23-55(24-22-54)30-43(59)49-19-28-64-40-8-5-7-36-45(40)48(62)57(47(36)61)39-16-18-42(58)51-46(39)60/h5,7-10,12-15,29,39H,6,11,16-28,30H2,1-4H3,(H,49,59)(H,51,58,60)/t39-/m1/s1" 
A1H83 InChIKey         InChI                1.06  XOBMVWOYBYSFGT-LDLOPFEMSA-N                                                                                                                                                                                                                                                                                          
A1H83 SMILES_CANONICAL CACTVS               3.385 "CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCOc5cccc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=O)c56)c8c(C)onc8C)cc1"                                                                                                                                                                                                    
A1H83 SMILES           CACTVS               3.385 "CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCOc5cccc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c56)c8c(C)onc8C)cc1"                                                                                                                                                                                                      
A1H83 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCOc5cccc6c5C(=O)N(C6=O)[C@@H]7CCC(=O)NC7=O)CCc8ccc(cc8)OCCCN(C)C"                                                                                                                                                                                                  
A1H83 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCOc5cccc6c5C(=O)N(C6=O)C7CCC(=O)NC7=O)CCc8ccc(cc8)OCCCN(C)C"                                                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1H83 
_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        "~{N}-[2-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethyl]-2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H83 "Create component" 2024-04-22 PDBE 
A1H83 "Modify name"      2024-04-30 PDBE 
A1H83 "Initial release"  2024-09-11 RCSB 
# 
