data_A1H84
# 
_chem_comp.id                                    A1H84 
_chem_comp.name                                  "N-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C53 H64 N8 O13" 
_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                        1021.121 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H84 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9F1J 
_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 
A1H84 C27 C1  C 0 1 Y N N N N N -0.895 4.310  -21.755 -9.062  0.578  -0.601 C27 A1H84 1   
A1H84 C28 C2  C 0 1 N N N N N N -2.324 4.039  -21.352 -10.412 -0.070 -0.765 C28 A1H84 2   
A1H84 C29 C3  C 0 1 N N N N N N -3.285 4.413  -22.474 -11.264 0.203  0.476  C29 A1H84 3   
A1H84 C30 C4  C 0 1 Y N N N N N -3.494 5.881  -22.581 -12.614 -0.446 0.312  C30 A1H84 4   
A1H84 C31 C5  C 0 1 Y N N N N N -3.977 7.924  -22.123 -14.208 -1.921 0.389  C31 A1H84 5   
A1H84 C26 C6  C 0 1 Y N N N N N -0.379 3.787  -22.932 -8.864  1.878  -1.028 C26 A1H84 6   
A1H84 C25 C7  C 0 1 Y N N N N N 0.931  4.025  -23.309 -7.627  2.475  -0.879 C25 A1H84 7   
A1H84 C24 C8  C 0 1 Y N N N N N 1.749  4.800  -22.504 -6.583  1.768  -0.299 C24 A1H84 8   
A1H84 C23 C9  C 0 1 N N N N N N 3.418  4.579  -24.216 -4.337  1.566  0.453  C23 A1H84 9   
A1H84 N20 N1  N 0 1 N N N N N N 3.705  7.647  -25.705 0.434   1.810  1.798  N20 A1H84 10  
A1H84 C22 C10 C 0 1 N N N N N N 4.912  4.715  -24.380 -3.047  2.386  0.533  C22 A1H84 11  
A1H84 C18 C11 C 0 1 N N N N N N 1.835  9.209  -25.932 2.769   1.753  2.522  C18 A1H84 12  
A1H84 C19 C12 C 0 1 N N N N N N 2.997  8.542  -26.608 1.668   2.595  1.875  C19 A1H84 13  
A1H84 C20 C13 C 0 1 N N N N N N 4.173  6.460  -26.081 -0.677  2.352  1.260  C20 A1H84 14  
A1H84 C21 C14 C 0 1 N N N N N N 5.303  5.909  -25.244 -1.947  1.544  1.181  C21 A1H84 15  
A1H84 C32 C15 C 0 1 Y N N N N N -3.931 7.838  -23.511 -14.737 -0.764 -0.208 C32 A1H84 16  
A1H84 C33 C16 C 0 1 Y N N N N N -4.234 8.913  -24.329 -16.063 -0.736 -0.621 C33 A1H84 17  
A1H84 C34 C17 C 0 1 Y N N N N N -4.605 10.099 -23.723 -16.858 -1.834 -0.448 C34 A1H84 18  
A1H84 C35 C18 C 0 1 Y N N N N N -4.664 10.214 -22.331 -16.347 -2.993 0.144  C35 A1H84 19  
A1H84 C36 C19 C 0 1 Y N N N N N -5.139 11.477 -21.721 -17.223 -4.178 0.324  C36 A1H84 20  
A1H84 C37 C20 C 0 1 Y N N N N N -4.732 12.733 -22.045 -17.647 -4.744 1.493  C37 A1H84 21  
A1H84 C38 C21 C 0 1 N N N N N N -3.728 13.281 -22.992 -17.318 -4.286 2.891  C38 A1H84 22  
A1H84 C39 C22 C 0 1 Y N N N N N -6.147 11.659 -20.747 -17.824 -4.989 -0.679 C39 A1H84 23  
A1H84 C40 C23 C 0 1 N N N N N N -6.936 10.620 -20.018 -17.700 -4.819 -2.172 C40 A1H84 24  
A1H84 C41 C24 C 0 1 Y N N N N N -4.336 9.127  -21.520 -15.027 -3.039 0.566  C41 A1H84 25  
A1H84 C42 C25 C 0 1 N N N N N N -3.269 6.001  -25.122 -13.769 1.516  -0.772 C42 A1H84 26  
A1H84 C43 C26 C 0 1 N N N N N N -1.902 6.493  -25.594 -14.184 2.478  0.344  C43 A1H84 27  
A1H84 C44 C27 C 0 1 N N N N N N -0.100 6.397  -27.195 -14.411 4.826  0.895  C44 A1H84 28  
A1H84 C45 C28 C 0 1 N N N N N N 0.300  5.936  -28.573 -14.415 6.238  0.303  C45 A1H84 29  
A1H84 C46 C29 C 0 1 N N N N N N -1.445 7.433  -29.024 -15.327 5.396  -1.746 C46 A1H84 30  
A1H84 C47 C30 C 0 1 N N N N N N -2.330 6.837  -27.957 -15.332 3.976  -1.174 C47 A1H84 31  
A1H84 C48 C31 C 0 1 Y N N N N N -0.062 5.086  -20.962 -8.024  -0.126 -0.018 C48 A1H84 32  
A1H84 C49 C32 C 0 1 Y N N N N N 1.250  5.334  -21.327 -6.784  0.464  0.129  C49 A1H84 33  
A1H84 N31 N2  N 0 1 Y N N N N N -3.687 6.685  -21.558 -12.909 -1.657 0.683  N31 A1H84 34  
A1H84 N37 N3  N 0 1 Y N N N N N -6.347 12.919 -20.507 -18.500 -5.904 -0.052 N37 A1H84 35  
A1H84 N42 N4  N 0 1 Y N N N N N -3.592 6.526  -23.788 -13.703 0.153  -0.241 N42 A1H84 36  
A1H84 N43 N5  N 0 1 N N N N N N -1.522 6.116  -26.962 -14.250 3.846  -0.189 N43 A1H84 37  
A1H84 O20 O1  O 0 1 N N N N N N 3.731  5.848  -27.049 -0.655  3.489  0.840  O20 A1H84 38  
A1H84 O18 O2  O 0 1 N N N N N N 1.597  10.468 -26.541 3.079   0.643  1.677  O18 A1H84 39  
A1H84 O24 O3  O 0 1 N N N N N N 3.044  5.020  -22.901 -5.365  2.353  -0.152 O24 A1H84 40  
A1H84 O37 O4  O 0 1 Y N N N N N -5.435 13.624 -21.336 -18.415 -5.786 1.148  O37 A1H84 41  
A1H84 O43 O5  O 0 1 N N N N N N -0.564 6.461  -29.581 -15.454 6.336  -0.675 O43 A1H84 42  
A1H84 C17 C33 C 0 1 N N N N N N ?      ?      ?       4.102   -0.212 2.192  C17 A1H84 43  
A1H84 C16 C34 C 0 1 N N N N N N ?      ?      ?       4.350   -1.359 1.211  C16 A1H84 44  
A1H84 O16 O15 O 0 1 N N N N N N ?      ?      ?       4.875   -0.835 -0.011 O16 A1H84 45  
A1H84 C15 C35 C 0 1 N N N N N N ?      ?      ?       5.143   -1.830 -1.002 C15 A1H84 46  
A1H84 C14 C36 C 0 1 N N N N N N ?      ?      ?       5.699   -1.159 -2.260 C14 A1H84 47  
A1H84 O14 O13 O 0 1 N N N N N N ?      ?      ?       6.966   -0.568 -1.964 O14 A1H84 48  
A1H84 H1  H1  H 0 1 N N N N N N -2.565 4.633  -20.458 -10.908 0.341  -1.644 H1  A1H84 49  
A1H84 H2  H2  H 0 1 N N N N N N -2.437 2.969  -21.123 -10.286 -1.146 -0.890 H2  A1H84 50  
A1H84 H3  H3  H 0 1 N N N N N N -4.255 3.932  -22.282 -10.767 -0.209 1.355  H3  A1H84 51  
A1H84 H4  H4  H 0 1 N N N N N N -2.875 4.045  -23.426 -11.390 1.278  0.601  H4  A1H84 52  
A1H84 H5  H5  H 0 1 N N N N N N -1.011 3.183  -23.566 -9.677  2.428  -1.479 H5  A1H84 53  
A1H84 H6  H6  H 0 1 N N N N N N 1.314  3.608  -24.228 -7.473  3.490  -1.214 H6  A1H84 54  
A1H84 H7  H7  H 0 1 N N N N N N 2.908  5.196  -24.970 -4.162  0.673  -0.147 H7  A1H84 55  
A1H84 H8  H8  H 0 1 N N N N N N 3.128  3.526  -24.347 -4.645  1.275  1.457  H8  A1H84 56  
A1H84 H10 H10 H 0 1 N N N N N N 5.299  3.799  -24.850 -2.739  2.678  -0.471 H10 A1H84 57  
A1H84 H11 H11 H 0 1 N N N N N N 5.366  4.837  -23.385 -3.222  3.280  1.133  H11 A1H84 58  
A1H84 H16 H16 H 0 1 N N N N N N 6.113  5.596  -25.920 -2.255  1.253  2.185  H16 A1H84 59  
A1H84 H17 H17 H 0 1 N N N N N N 5.666  6.710  -24.583 -1.772  0.651  0.581  H17 A1H84 60  
A1H84 H18 H18 H 0 1 N N N N N N -4.182 8.828  -25.404 -16.466 0.155  -1.079 H18 A1H84 61  
A1H84 H19 H19 H 0 1 N N N N N N -4.854 10.952 -24.336 -17.888 -1.806 -0.771 H19 A1H84 62  
A1H84 H20 H20 H 0 1 N N N N N N -3.738 14.380 -22.943 -18.065 -3.566 3.223  H20 A1H84 63  
A1H84 H21 H21 H 0 1 N N N N N N -2.728 12.911 -22.721 -17.316 -5.144 3.563  H21 A1H84 64  
A1H84 H22 H22 H 0 1 N N N N N N -3.974 12.958 -24.014 -16.333 -3.818 2.897  H22 A1H84 65  
A1H84 H23 H23 H 0 1 N N N N N N -7.634 11.110 -19.322 -16.844 -5.390 -2.532 H23 A1H84 66  
A1H84 H24 H24 H 0 1 N N N N N N -7.503 10.016 -20.741 -18.607 -5.181 -2.655 H24 A1H84 67  
A1H84 H25 H25 H 0 1 N N N N N N -6.252 9.969  -19.454 -17.559 -3.764 -2.407 H25 A1H84 68  
A1H84 H26 H26 H 0 1 N N N N N N -4.360 9.217  -20.444 -14.634 -3.934 1.025  H26 A1H84 69  
A1H84 H27 H27 H 0 1 N N N N N N -4.037 6.336  -25.835 -14.501 1.558  -1.578 H27 A1H84 70  
A1H84 H28 H28 H 0 1 N N N N N N -3.261 4.902  -25.082 -12.790 1.805  -1.155 H28 A1H84 71  
A1H84 H29 H29 H 0 1 N N N N N N -1.143 6.087  -24.909 -15.163 2.190  0.727  H29 A1H84 72  
A1H84 H30 H30 H 0 1 N N N N N N -1.900 7.591  -25.534 -13.451 2.437  1.150  H30 A1H84 73  
A1H84 H31 H31 H 0 1 N N N N N N 0.504  5.866  -26.444 -13.585 4.729  1.600  H31 A1H84 74  
A1H84 H32 H32 H 0 1 N N N N N N 0.076  7.479  -27.108 -15.354 4.645  1.412  H32 A1H84 75  
A1H84 H33 H33 H 0 1 N N N N N N 0.259  4.837  -28.606 -14.592 6.965  1.096  H33 A1H84 76  
A1H84 H34 H34 H 0 1 N N N N N N 1.328  6.271  -28.776 -13.452 6.438  -0.167 H34 A1H84 77  
A1H84 H35 H35 H 0 1 N N N N N N -0.848 8.243  -28.580 -14.391 5.572  -2.276 H35 A1H84 78  
A1H84 H36 H36 H 0 1 N N N N N N -2.078 7.841  -29.826 -16.163 5.515  -2.435 H36 A1H84 79  
A1H84 H37 H37 H 0 1 N N N N N N -2.886 7.643  -27.456 -16.290 3.782  -0.691 H37 A1H84 80  
A1H84 H38 H38 H 0 1 N N N N N N -3.039 6.137  -28.424 -15.179 3.259  -1.981 H38 A1H84 81  
A1H84 H39 H39 H 0 1 N N N N N N -0.444 5.504  -20.043 -8.183  -1.140 0.319  H39 A1H84 82  
A1H84 H40 H40 H 0 1 N N N N N N 1.882  5.942  -20.697 -5.973  -0.088 0.580  H40 A1H84 83  
A1H84 C13 C37 C 0 1 N N N N N N ?      ?      ?       7.575   0.088  -3.078 C13 A1H84 84  
A1H84 C12 C38 C 0 1 N N N N N N ?      ?      ?       8.918   0.681  -2.649 C12 A1H84 85  
A1H84 N12 N11 N 0 1 N N N N N N ?      ?      ?       9.837   -0.402 -2.287 N12 A1H84 86  
A1H84 C11 C39 C 0 1 N N N N N N ?      ?      ?       11.087  -0.116 -1.876 C11 A1H84 87  
A1H84 O11 O10 O 0 1 N N N N N N ?      ?      ?       11.453  1.038  -1.804 O11 A1H84 88  
A1H84 C10 C40 C 0 1 N N N N N N ?      ?      ?       12.032  -1.230 -1.504 C10 A1H84 89  
A1H84 O10 O9  O 0 1 N N N N N N ?      ?      ?       13.287  -0.676 -1.103 O10 A1H84 90  
A1H84 CA  CA  C 0 1 Y N N N N N ?      ?      ?       14.256  -1.551 -0.734 CA  A1H84 91  
A1H84 CD  CD  C 0 1 Y N N N N N ?      ?      ?       16.239  -3.362 0.022  CD  A1H84 92  
A1H84 CC  CC  C 0 1 Y N N N N N ?      ?      ?       14.993  -3.815 -0.387 CC  A1H84 93  
A1H84 CB  CB  C 0 1 Y N N N N N ?      ?      ?       14.010  -2.922 -0.762 CB  A1H84 94  
A1H84 CE  CE  C 0 1 Y N N N N N ?      ?      ?       15.504  -1.085 -0.332 CE  A1H84 95  
A1H84 CF  CF  C 0 1 Y N N N N N ?      ?      ?       16.504  -2.003 0.050  CF  A1H84 96  
A1H84 CG  CG  C 0 1 N N N N N N ?      ?      ?       17.681  -1.188 0.418  CG  A1H84 97  
A1H84 NG  NG  N 0 1 N N N N N N ?      ?      ?       17.371  0.110  0.250  NG  A1H84 98  
A1H84 CH  CH  C 0 1 N N N N N N ?      ?      ?       16.107  0.253  -0.188 CH  A1H84 99  
A1H84 H56 H56 H 0 1 N N N N N N ?      ?      ?       17.003  -4.068 0.314  H56 A1H84 100 
A1H84 H57 H57 H 0 1 N N N N N N ?      ?      ?       14.789  -4.875 -0.408 H57 A1H84 101 
A1H84 H58 H58 H 0 1 N N N N N N ?      ?      ?       13.045  -3.289 -1.078 H58 A1H84 102 
A1H84 CI  CI  C 0 1 N N N N N N ?      ?      ?       18.287  1.222  0.514  CI  A1H84 103 
A1H84 OG  OG  O 0 1 N N N N N N ?      ?      ?       18.748  -1.618 0.806  OG  A1H84 104 
A1H84 OH  OH  O 0 1 N N N N N N ?      ?      ?       15.555  1.308  -0.428 OH  A1H84 105 
A1H84 H9  H9  H 0 1 N N N N N N 3.846  7.938  -24.759 0.416   0.900  2.134  H9  A1H84 106 
A1H84 H12 H12 H 0 1 N N N N N N 0.940  8.577  -26.032 3.661   2.365  2.661  H12 A1H84 107 
A1H84 H13 H13 H 0 1 N N N N N N 2.064  9.354  -24.866 2.425   1.388  3.490  H13 A1H84 108 
A1H84 H14 H14 H 0 1 N N N N N N 2.625  7.962  -27.466 1.977   2.887  0.871  H14 A1H84 109 
A1H84 H15 H15 H 0 1 N N N N N N 3.694  9.315  -26.963 1.494   3.489  2.474  H15 A1H84 110 
A1H84 H41 H41 H 0 1 N N N N N N ?      ?      ?       5.021   0.359  2.324  H41 A1H84 111 
A1H84 H42 H42 H 0 1 N N N N N N ?      ?      ?       3.785   -0.618 3.153  H42 A1H84 112 
A1H84 H43 H43 H 0 1 N N N N N N ?      ?      ?       5.064   -2.059 1.643  H43 A1H84 113 
A1H84 H44 H44 H 0 1 N N N N N N ?      ?      ?       3.411   -1.875 1.011  H44 A1H84 114 
A1H84 H45 H45 H 0 1 N N N N N N ?      ?      ?       5.874   -2.539 -0.615 H45 A1H84 115 
A1H84 H46 H46 H 0 1 N N N N N N ?      ?      ?       4.221   -2.356 -1.247 H46 A1H84 116 
A1H84 H47 H47 H 0 1 N N N N N N ?      ?      ?       5.820   -1.905 -3.045 H47 A1H84 117 
A1H84 H48 H48 H 0 1 N N N N N N ?      ?      ?       5.007   -0.387 -2.595 H48 A1H84 118 
A1H84 H49 H49 H 0 1 N N N N N N ?      ?      ?       7.735   -0.631 -3.881 H49 A1H84 119 
A1H84 H50 H50 H 0 1 N N N N N N ?      ?      ?       6.922   0.887  -3.431 H50 A1H84 120 
A1H84 H51 H51 H 0 1 N N N N N N ?      ?      ?       9.341   1.257  -3.472 H51 A1H84 121 
A1H84 H52 H52 H 0 1 N N N N N N ?      ?      ?       8.769   1.333  -1.788 H52 A1H84 122 
A1H84 H53 H53 H 0 1 N N N N N N ?      ?      ?       9.544   -1.325 -2.345 H53 A1H84 123 
A1H84 H54 H54 H 0 1 N N N N N N ?      ?      ?       11.609  -1.805 -0.681 H54 A1H84 124 
A1H84 H55 H55 H 0 1 N N N N N N ?      ?      ?       12.181  -1.882 -2.365 H55 A1H84 125 
A1H84 CJ  CJ  C 0 1 N N N N N N ?      ?      ?       18.989  0.995  1.826  CJ  A1H84 126 
A1H84 NK  NK  N 0 1 N N N N N N ?      ?      ?       20.160  0.343  1.886  NK  A1H84 127 
A1H84 CL  CL  C 0 1 N N N N N N ?      ?      ?       20.778  -0.134 0.796  CL  A1H84 128 
A1H84 CM  CM  C 0 1 N N N N N N ?      ?      ?       20.179  0.029  -0.576 CM  A1H84 129 
A1H84 CN  CN  C 0 1 N N N N N N ?      ?      ?       19.329  1.304  -0.607 CN  A1H84 130 
A1H84 OJ  OJ  O 0 1 N N N N N N ?      ?      ?       18.486  1.410  2.849  OJ  A1H84 131 
A1H84 OL  OL  O 0 1 N N N N N N ?      ?      ?       21.840  -0.706 0.917  OL  A1H84 132 
A1H84 H59 H59 H 0 1 N N N N N N ?      ?      ?       17.725  2.155  0.558  H59 A1H84 133 
A1H84 H60 H60 H 0 1 N N N N N N ?      ?      ?       20.575  0.210  2.753  H60 A1H84 134 
A1H84 H61 H61 H 0 1 N N N N N N ?      ?      ?       20.976  0.104  -1.316 H61 A1H84 135 
A1H84 H62 H62 H 0 1 N N N N N N ?      ?      ?       19.551  -0.833 -0.804 H62 A1H84 136 
A1H84 H63 H63 H 0 1 N N N N N N ?      ?      ?       18.826  1.385  -1.570 H63 A1H84 137 
A1H84 H64 H64 H 0 1 N N N N N N ?      ?      ?       19.968  2.173  -0.450 H64 A1H84 138 
# 
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 
A1H84 O43 C46 SING N N 1   
A1H84 O43 C45 SING N N 2   
A1H84 C46 C47 SING N N 3   
A1H84 C45 C44 SING N N 4   
A1H84 C47 N43 SING N N 5   
A1H84 C44 N43 SING N N 6   
A1H84 O20 C20 DOUB N N 7   
A1H84 N43 C43 SING N N 8   
A1H84 C19 C18 SING N N 9   
A1H84 C19 N20 SING N N 10  
A1H84 O18 C18 SING N N 11  
A1H84 C20 N20 SING N N 12  
A1H84 C20 C21 SING N N 13  
A1H84 C43 C42 SING N N 14  
A1H84 C21 C22 SING N N 15  
A1H84 C42 N42 SING N N 16  
A1H84 C22 C23 SING N N 17  
A1H84 C33 C34 DOUB Y N 18  
A1H84 C33 C32 SING Y N 19  
A1H84 C23 O24 SING N N 20  
A1H84 N42 C32 SING Y N 21  
A1H84 N42 C30 SING Y N 22  
A1H84 C34 C35 SING Y N 23  
A1H84 C32 C31 DOUB Y N 24  
A1H84 C25 C26 DOUB Y N 25  
A1H84 C25 C24 SING Y N 26  
A1H84 C38 C37 SING N N 27  
A1H84 C26 C27 SING Y N 28  
A1H84 O24 C24 SING N N 29  
A1H84 C30 C29 SING N N 30  
A1H84 C30 N31 DOUB Y N 31  
A1H84 C24 C49 DOUB Y N 32  
A1H84 C29 C28 SING N N 33  
A1H84 C35 C36 SING N N 34  
A1H84 C35 C41 DOUB Y N 35  
A1H84 C31 N31 SING Y N 36  
A1H84 C31 C41 SING Y N 37  
A1H84 C37 C36 DOUB Y N 38  
A1H84 C37 O37 SING Y N 39  
A1H84 C27 C28 SING N N 40  
A1H84 C27 C48 DOUB Y N 41  
A1H84 C36 C39 SING Y N 42  
A1H84 O37 N37 SING Y N 43  
A1H84 C49 C48 SING Y N 44  
A1H84 C39 N37 DOUB Y N 45  
A1H84 C39 C40 SING N N 46  
A1H84 O18 C17 SING N N 47  
A1H84 C17 C16 SING N N 48  
A1H84 C16 O16 SING N N 49  
A1H84 O16 C15 SING N N 50  
A1H84 C15 C14 SING N N 51  
A1H84 C14 O14 SING N N 52  
A1H84 C28 H1  SING N N 53  
A1H84 C28 H2  SING N N 54  
A1H84 C29 H3  SING N N 55  
A1H84 C29 H4  SING N N 56  
A1H84 C26 H5  SING N N 57  
A1H84 C25 H6  SING N N 58  
A1H84 C23 H7  SING N N 59  
A1H84 C23 H8  SING N N 60  
A1H84 C22 H10 SING N N 61  
A1H84 C22 H11 SING N N 62  
A1H84 C21 H16 SING N N 63  
A1H84 C21 H17 SING N N 64  
A1H84 C33 H18 SING N N 65  
A1H84 C34 H19 SING N N 66  
A1H84 C38 H20 SING N N 67  
A1H84 C38 H21 SING N N 68  
A1H84 C38 H22 SING N N 69  
A1H84 C40 H23 SING N N 70  
A1H84 C40 H24 SING N N 71  
A1H84 C40 H25 SING N N 72  
A1H84 C41 H26 SING N N 73  
A1H84 C42 H27 SING N N 74  
A1H84 C42 H28 SING N N 75  
A1H84 C43 H29 SING N N 76  
A1H84 C43 H30 SING N N 77  
A1H84 C44 H31 SING N N 78  
A1H84 C44 H32 SING N N 79  
A1H84 C45 H33 SING N N 80  
A1H84 C45 H34 SING N N 81  
A1H84 C46 H35 SING N N 82  
A1H84 C46 H36 SING N N 83  
A1H84 C47 H37 SING N N 84  
A1H84 C47 H38 SING N N 85  
A1H84 C48 H39 SING N N 86  
A1H84 C49 H40 SING N N 87  
A1H84 O14 C13 SING N N 88  
A1H84 C13 C12 SING N N 89  
A1H84 C12 N12 SING N N 90  
A1H84 N12 C11 SING N N 91  
A1H84 C11 O11 DOUB N N 92  
A1H84 C11 C10 SING N N 93  
A1H84 C10 O10 SING N N 94  
A1H84 O10 CA  SING N N 95  
A1H84 CD  CC  DOUB Y N 96  
A1H84 CC  CB  SING Y N 97  
A1H84 CB  CA  DOUB Y N 98  
A1H84 CA  CE  SING Y N 99  
A1H84 CD  CF  SING Y N 100 
A1H84 CE  CF  DOUB Y N 101 
A1H84 CF  CG  SING N N 102 
A1H84 CG  NG  SING N N 103 
A1H84 NG  CH  SING N N 104 
A1H84 CH  CE  SING N N 105 
A1H84 CD  H56 SING N N 106 
A1H84 CC  H57 SING N N 107 
A1H84 CB  H58 SING N N 108 
A1H84 NG  CI  SING N N 109 
A1H84 CG  OG  DOUB N N 110 
A1H84 CH  OH  DOUB N N 111 
A1H84 N20 H9  SING N N 112 
A1H84 C18 H12 SING N N 113 
A1H84 C18 H13 SING N N 114 
A1H84 C19 H14 SING N N 115 
A1H84 C19 H15 SING N N 116 
A1H84 C17 H41 SING N N 117 
A1H84 C17 H42 SING N N 118 
A1H84 C16 H43 SING N N 119 
A1H84 C16 H44 SING N N 120 
A1H84 C15 H45 SING N N 121 
A1H84 C15 H46 SING N N 122 
A1H84 C14 H47 SING N N 123 
A1H84 C14 H48 SING N N 124 
A1H84 C13 H49 SING N N 125 
A1H84 C13 H50 SING N N 126 
A1H84 C12 H51 SING N N 127 
A1H84 C12 H52 SING N N 128 
A1H84 N12 H53 SING N N 129 
A1H84 C10 H54 SING N N 130 
A1H84 C10 H55 SING N N 131 
A1H84 CI  CJ  SING N N 132 
A1H84 CJ  NK  SING N N 133 
A1H84 NK  CL  SING N N 134 
A1H84 CL  CM  SING N N 135 
A1H84 CM  CN  SING N N 136 
A1H84 CN  CI  SING N N 137 
A1H84 CJ  OJ  DOUB N N 138 
A1H84 CL  OL  DOUB N N 139 
A1H84 CI  H59 SING N N 140 
A1H84 NK  H60 SING N N 141 
A1H84 CM  H61 SING N N 142 
A1H84 CM  H62 SING N N 143 
A1H84 CN  H63 SING N N 144 
A1H84 CN  H64 SING N N 145 
# 
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 
A1H84 InChI            InChI                1.06  "InChI=1S/C53H64N8O13/c1-35-49(36(2)74-58-35)38-11-14-42-41(33-38)56-45(60(42)21-20-59-22-27-70-28-23-59)16-10-37-8-12-39(13-9-37)72-24-4-7-46(62)54-18-25-68-29-31-71-32-30-69-26-19-55-48(64)34-73-44-6-3-5-40-50(44)53(67)61(52(40)66)43-15-17-47(63)57-51(43)65/h3,5-6,8-9,11-14,33,43H,4,7,10,15-32,34H2,1-2H3,(H,54,62)(H,55,64)(H,57,63,65)" 
A1H84 InChIKey         InChI                1.06  NNKVZEVLOMCMBP-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                         
A1H84 SMILES_CANONICAL CACTVS               3.385 "Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccc(OCCCC(=O)NCCOCCOCCOCCNC(=O)COc6cccc7C(=O)N(C8CCC(=O)NC8=O)C(=O)c67)cc5)nc3c2"                                                                                                                                                                                                                              
A1H84 SMILES           CACTVS               3.385 "Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccc(OCCCC(=O)NCCOCCOCCOCCNC(=O)COc6cccc7C(=O)N(C8CCC(=O)NC8=O)C(=O)c67)cc5)nc3c2"                                                                                                                                                                                                                              
A1H84 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OCCCC(=O)NCCOCCOCCOCCNC(=O)COc6cccc7c6C(=O)N(C7=O)C8CCC(=O)NC8=O"                                                                                                                                                                                                                              
A1H84 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OCCCC(=O)NCCOCCOCCOCCNC(=O)COc6cccc7c6C(=O)N(C7=O)C8CCC(=O)NC8=O"                                                                                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H84 
_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-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H84 "Create component"   2024-04-22 PDBE 
A1H84 "Modify coordinates" 2024-04-30 PDBE 
A1H84 "Initial release"    2024-09-11 RCSB 
# 
