data_A1H1Z
# 
_chem_comp.id                                    A1H1Z 
_chem_comp.name                                  "[1-[2-[2-[2-[2-[2-(dipyridin-2-ylamino)ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl ~{N}-[5-[[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C49 H77 N13 O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-09 
_chem_comp.pdbx_modified_date                    2024-11-15 
_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                        1072.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H1Z 
_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        8RMI 
_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 
A1H1Z C10 C1  C 0 1 N N N N N N 13.645 -28.596 -0.239 8.228   -1.507 2.629  C10 A1H1Z 1   
A1H1Z N12 N1  N 0 1 Y N N N N N 7.223  -35.603 -5.197 -16.180 -6.126 1.611  N12 A1H1Z 2   
A1H1Z C13 C2  C 0 1 N N N N N N 12.931 -30.025 2.478  10.954  -4.169 2.077  C13 A1H1Z 3   
A1H1Z C15 C3  C 0 1 N N N N N N 14.468 -32.652 2.739  14.058  -3.702 -0.114 C15 A1H1Z 4   
A1H1Z C17 C4  C 0 1 N N N N N N 13.944 -34.036 4.970  16.202  -2.846 -1.018 C17 A1H1Z 5   
A1H1Z C20 C5  C 0 1 N N N N N N 9.114  -34.440 6.240  20.442  -1.356 -3.038 C20 A1H1Z 6   
A1H1Z C21 C6  C 0 1 N N N N N N 8.853  -32.965 5.883  21.563  -0.332 -2.849 C21 A1H1Z 7   
A1H1Z C22 C7  C 0 1 N N N N N N 8.177  -32.637 4.594  22.602  -0.503 -3.959 C22 A1H1Z 8   
A1H1Z C24 C8  C 0 1 N N N N N N 11.006 -34.189 -0.995 -2.760  6.278  2.646  C24 A1H1Z 9   
A1H1Z C26 C9  C 0 1 N N N N N N 7.368  -35.408 3.098  25.624  1.368  -2.542 C26 A1H1Z 10  
A1H1Z C28 C10 C 0 1 Y N N N N N 14.198 -36.902 -2.377 -7.206  7.299  -1.367 C28 A1H1Z 11  
A1H1Z C01 C11 C 0 1 N N N N N N 9.737  -34.734 -1.637 -1.916  5.032  2.925  C01 A1H1Z 12  
A1H1Z C02 C12 C 0 1 N N N N N N 9.202  -33.868 -2.764 -0.929  5.327  4.056  C02 A1H1Z 13  
A1H1Z C03 C13 C 0 1 N N N N N N 7.968  -33.024 -2.428 -0.086  4.081  4.334  C03 A1H1Z 14  
A1H1Z C04 C14 C 0 1 N N N N N N 8.298  -31.611 -1.963 0.902   4.377  5.465  C04 A1H1Z 15  
A1H1Z N01 N2  N 0 1 N N N N N N 8.590  -31.386 -0.548 1.709   3.184  5.732  N01 A1H1Z 16  
A1H1Z C05 C15 C 0 1 N N N N N N 8.708  -30.109 0.121  2.695   2.833  4.882  C05 A1H1Z 17  
A1H1Z C06 C16 C 0 1 N N N N N N 8.753  -28.923 -0.806 3.525   1.606  5.157  C06 A1H1Z 18  
A1H1Z C07 C17 C 0 1 N N N N N N 9.804  -28.825 -1.973 4.565   1.435  4.047  C07 A1H1Z 19  
A1H1Z C08 C18 C 0 1 N N N N N N 11.135 -29.594 -2.387 5.396   0.208  4.322  C08 A1H1Z 20  
A1H1Z N02 N3  N 0 1 N N N N N N 12.497 -29.100 -2.168 6.381   -0.143 3.472  N02 A1H1Z 21  
A1H1Z C09 C19 C 0 1 N N N N N N 12.863 -27.947 -1.388 7.188   -1.336 3.739  C09 A1H1Z 22  
A1H1Z C11 C20 C 0 1 N N N N N N 13.218 -27.990 1.028  9.071   -2.753 2.908  C11 A1H1Z 23  
A1H1Z C12 C21 C 0 1 N N N N N N 12.298 -28.769 1.875  10.111  -2.924 1.798  C12 A1H1Z 24  
A1H1Z N03 N4  N 0 1 N N N N N N 12.552 -31.213 1.780  11.950  -4.333 1.015  N03 A1H1Z 25  
A1H1Z C14 C22 C 0 1 N N N N N N 13.273 -32.416 1.839  13.034  -3.533 0.978  C14 A1H1Z 26  
A1H1Z C16 C23 C 0 1 N N N N N N 14.016 -32.699 4.230  15.178  -2.677 0.074  C16 A1H1Z 27  
A1H1Z N04 N5  N 0 1 N N N N N N 12.788 -34.617 5.673  17.287  -2.046 -1.055 N04 A1H1Z 28  
A1H1Z C18 C24 C 0 1 N N N N N N 11.478 -34.041 5.786  18.282  -2.210 -2.117 C18 A1H1Z 29  
A1H1Z C19 C25 C 0 1 N N N N N N 10.405 -35.111 5.822  19.403  -1.185 -1.929 C19 A1H1Z 30  
A1H1Z N05 N6  N 0 1 N N N N N N 8.732  -33.073 3.329  23.675  0.478  -3.778 N05 A1H1Z 31  
A1H1Z C23 C26 C 0 1 N N N N N N 8.348  -34.350 2.650  24.594  0.301  -2.807 C23 A1H1Z 32  
A1H1Z N06 N7  N 0 1 N N N N N N 11.230 -34.928 0.243  -3.705  5.995  1.563  N06 A1H1Z 33  
A1H1Z C25 C27 C 0 1 N N N N N N 11.836 -36.267 0.225  -4.556  6.952  1.145  C25 A1H1Z 34  
A1H1Z O01 O1  O 0 1 N N N N N N 12.199 -36.908 -0.992 -5.425  6.693  0.149  O01 A1H1Z 35  
A1H1Z O02 O2  O 0 1 N N N N N N 12.005 -36.826 1.262  -4.539  8.050  1.665  O02 A1H1Z 36  
A1H1Z O03 O3  O 0 1 N N N N N N 8.849  -30.010 1.341  2.913   3.504  3.896  O03 A1H1Z 37  
A1H1Z O04 O4  O 0 1 N N N N N N 14.951 -34.669 4.976  16.051  -3.701 -1.865 O04 A1H1Z 38  
A1H1Z O05 O5  O 0 1 N N N N N N 8.804  -34.613 1.622  24.590  -0.716 -2.147 O05 A1H1Z 39  
A1H1Z O06 O6  O 0 1 N N N N N N 11.136 -30.616 -3.036 5.178   -0.464 5.308  O06 A1H1Z 40  
A1H1Z O07 O7  O 0 1 N N N N N N 12.884 -33.298 1.208  13.185  -2.678 1.825  O07 A1H1Z 41  
A1H1Z O08 O8  O 0 1 N N N N N N 8.613  -32.449 0.315  1.455   2.400  6.883  O08 A1H1Z 42  
A1H1Z O09 O9  O 0 1 N N N N N N 11.490 -31.285 0.917  11.773  -5.332 0.027  O09 A1H1Z 43  
A1H1Z O10 O10 O 0 1 N N N N N N 9.602  -32.147 2.719  23.748  1.612  -4.623 O10 A1H1Z 44  
A1H1Z C27 C28 C 0 1 N N N N N N 13.481 -37.492 -1.145 -6.312  7.771  -0.250 C27 A1H1Z 45  
A1H1Z N07 N8  N 0 1 Y N N N N N 14.308 -35.613 -2.773 -8.149  8.011  -1.993 N07 A1H1Z 46  
A1H1Z N08 N9  N 0 1 Y N N N N N 15.047 -35.593 -3.873 -8.703  7.273  -2.889 N08 A1H1Z 47  
A1H1Z N09 N10 N 0 1 Y N N N N N 15.448 -36.816 -4.213 -8.171  6.101  -2.889 N09 A1H1Z 48  
A1H1Z C29 C29 C 0 1 Y N N N N N 14.961 -37.678 -3.314 -7.207  6.072  -1.940 C29 A1H1Z 49  
A1H1Z C30 C30 C 0 1 N N N N N N 16.285 -37.208 -5.349 -8.541  4.990  -3.770 C30 A1H1Z 50  
A1H1Z C31 C31 C 0 1 N N N N N N 15.907 -36.538 -6.680 -10.042 4.718  -3.644 C31 A1H1Z 51  
A1H1Z O11 O11 O 0 1 N N N N N N 14.526 -36.712 -6.947 -10.403 3.635  -4.503 O11 A1H1Z 52  
A1H1Z C32 C32 C 0 1 N N N N N N 14.063 -36.763 -8.293 -11.791 3.297  -4.461 C32 A1H1Z 53  
A1H1Z C33 C33 C 0 1 N N N N N N 12.619 -36.228 -8.397 -12.061 2.131  -5.415 C33 A1H1Z 54  
A1H1Z O12 O12 O 0 1 N N N N N N 12.592 -34.944 -7.827 -11.375 0.967  -4.950 O12 A1H1Z 55  
A1H1Z C34 C34 C 0 1 N N N N N N 11.375 -34.278 -7.637 -11.562 -0.185 -5.774 C34 A1H1Z 56  
A1H1Z C35 C35 C 0 1 N N N N N N 11.414 -33.564 -6.283 -10.787 -1.365 -5.185 C35 A1H1Z 57  
A1H1Z O13 O13 O 0 1 N N N N N N 10.842 -34.430 -5.360 -11.342 -1.714 -3.915 O13 A1H1Z 58  
A1H1Z C36 C36 C 0 1 N N N N N N 11.651 -35.384 -4.744 -10.687 -2.811 -3.275 C36 A1H1Z 59  
A1H1Z C37 C37 C 0 1 N N N N N N 11.046 -36.784 -4.922 -11.361 -3.094 -1.931 C37 A1H1Z 60  
A1H1Z N10 N11 N 0 1 N N N N N N 10.880 -37.509 -3.663 -12.736 -3.545 -2.160 N10 A1H1Z 61  
A1H1Z C38 C38 C 0 1 N N N N N N 9.908  -38.520 -3.374 -13.527 -3.854 -1.114 C38 A1H1Z 62  
A1H1Z C39 C39 C 0 1 N N N N N N 8.835  -38.900 -4.366 -14.942 -4.318 -1.350 C39 A1H1Z 63  
A1H1Z O14 O14 O 0 1 N N N N N N 9.924  -39.023 -2.314 -13.101 -3.760 0.017  O14 A1H1Z 64  
A1H1Z N11 N12 N 0 1 N N N N N N 7.803  -37.849 -4.238 -15.587 -4.589 -0.063 N11 A1H1Z 65  
A1H1Z C40 C40 C 0 1 Y N N N N N 7.097  -37.756 -2.886 -16.276 -3.576 0.597  C40 A1H1Z 66  
A1H1Z C41 C41 C 0 1 Y N N N N N 7.568  -36.901 -5.395 -15.512 -5.860 0.499  C41 A1H1Z 67  
A1H1Z C42 C42 C 0 1 Y N N N N N 6.998  -34.657 -6.121 -16.135 -7.318 2.176  C42 A1H1Z 68  
A1H1Z C43 C43 C 0 1 Y N N N N N 7.153  -35.009 -7.459 -15.385 -8.336 1.623  C43 A1H1Z 69  
A1H1Z C44 C44 C 0 1 Y N N N N N 7.531  -36.337 -7.770 -14.670 -8.098 0.457  C44 A1H1Z 70  
A1H1Z C45 C45 C 0 1 Y N N N N N 7.738  -37.288 -6.753 -14.736 -6.839 -0.112 C45 A1H1Z 71  
A1H1Z C46 C46 C 0 1 Y N N N N N 6.742  -36.519 -2.233 -16.437 -2.338 -0.017 C46 A1H1Z 72  
A1H1Z C47 C47 C 0 1 Y N N N N N 6.087  -36.503 -0.985 -17.124 -1.340 0.651  C47 A1H1Z 73  
A1H1Z C48 C48 C 0 1 Y N N N N N 5.813  -37.737 -0.378 -17.629 -1.615 1.915  C48 A1H1Z 74  
A1H1Z C49 C49 C 0 1 Y N N N N N 6.184  -38.943 -1.020 -17.432 -2.866 2.465  C49 A1H1Z 75  
A1H1Z N13 N13 N 0 1 Y N N N N N 6.806  -38.918 -2.214 -16.777 -3.801 1.802  N13 A1H1Z 76  
A1H1Z H1  H1  H 0 1 N N N N N N 13.442 -29.677 -0.218 7.721   -1.618 1.671  H1  A1H1Z 77  
A1H1Z H2  H2  H 0 1 N N N N N N 14.722 -28.428 -0.384 8.874   -0.630 2.599  H2  A1H1Z 78  
A1H1Z H3  H3  H 0 1 N N N N N N 12.611 -30.114 3.527  11.461  -4.058 3.036  H3  A1H1Z 79  
A1H1Z H4  H4  H 0 1 N N N N N N 14.026 -29.924 2.436  10.308  -5.047 2.108  H4  A1H1Z 80  
A1H1Z H5  H5  H 0 1 N N N N N N 14.941 -33.609 2.472  14.474  -4.708 -0.070 H5  A1H1Z 81  
A1H1Z H6  H6  H 0 1 N N N N N N 15.192 -31.835 2.604  13.583  -3.547 -1.084 H6  A1H1Z 82  
A1H1Z H7  H7  H 0 1 N N N N N N 8.296  -35.023 5.792  19.968  -1.202 -4.007 H7  A1H1Z 83  
A1H1Z H8  H8  H 0 1 N N N N N N 9.060  -34.514 7.336  20.858  -2.363 -2.994 H8  A1H1Z 84  
A1H1Z H9  H9  H 0 1 N N N N N N 9.830  -32.459 5.871  21.146  0.674  -2.893 H9  A1H1Z 85  
A1H1Z H10 H10 H 0 1 N N N N N N 8.232  -32.545 6.688  22.037  -0.487 -1.880 H10 A1H1Z 86  
A1H1Z H11 H11 H 0 1 N N N N N N 8.111  -31.540 4.545  23.019  -1.509 -3.914 H11 A1H1Z 87  
A1H1Z H12 H12 H 0 1 N N N N N N 7.164  -33.062 4.655  22.128  -0.348 -4.928 H12 A1H1Z 88  
A1H1Z H13 H13 H 0 1 N N N N N N 11.860 -34.329 -1.675 -3.309  6.553  3.546  H13 A1H1Z 89  
A1H1Z H14 H14 H 0 1 N N N N N N 10.884 -33.118 -0.775 -2.107  7.100  2.353  H14 A1H1Z 90  
A1H1Z H15 H15 H 0 1 N N N N N N 7.308  -36.199 2.336  25.527  2.160  -3.283 H15 A1H1Z 91  
A1H1Z H16 H16 H 0 1 N N N N N N 7.706  -35.841 4.051  25.470  1.782  -1.545 H16 A1H1Z 92  
A1H1Z H17 H17 H 0 1 N N N N N N 6.375  -34.954 3.234  26.622  0.933  -2.604 H17 A1H1Z 93  
A1H1Z H18 H18 H 0 1 N N N N N N 8.961  -34.812 -0.861 -2.569  4.209  3.218  H18 A1H1Z 94  
A1H1Z H19 H19 H 0 1 N N N N N N 9.954  -35.734 -2.041 -1.366  4.756  2.025  H19 A1H1Z 95  
A1H1Z H20 H20 H 0 1 N N N N N N 8.940  -34.530 -3.603 -0.276  6.149  3.763  H20 A1H1Z 96  
A1H1Z H21 H21 H 0 1 N N N N N N 10.005 -33.183 -3.074 -1.479  5.602  4.956  H21 A1H1Z 97  
A1H1Z H22 H22 H 0 1 N N N N N N 7.339  -32.955 -3.328 -0.738  3.259  4.627  H22 A1H1Z 98  
A1H1Z H23 H23 H 0 1 N N N N N N 7.409  -33.531 -1.628 0.464   3.806  3.434  H23 A1H1Z 99  
A1H1Z H24 H24 H 0 1 N N N N N N 9.180  -31.281 -2.532 1.555   5.199  5.172  H24 A1H1Z 100 
A1H1Z H25 H25 H 0 1 N N N N N N 7.437  -30.976 -2.220 0.352   4.652  6.365  H25 A1H1Z 101 
A1H1Z H26 H26 H 0 1 N N N N N N 8.913  -28.040 -0.170 4.032   1.717  6.115  H26 A1H1Z 102 
A1H1Z H27 H27 H 0 1 N N N N N N 10.146 -27.782 -1.897 4.058   1.323  3.089  H27 A1H1Z 103 
A1H1Z H28 H28 H 0 1 N N N N N N 13.240 -29.611 -2.600 6.555   0.394  2.683  H28 A1H1Z 104 
A1H1Z H29 H29 H 0 1 N N N N N N 13.495 -27.255 -1.964 6.542   -2.213 3.769  H29 A1H1Z 105 
A1H1Z H30 H30 H 0 1 N N N N N N 11.975 -27.412 -1.019 7.695   -1.225 4.697  H30 A1H1Z 106 
A1H1Z H31 H31 H 0 1 N N N N N N 14.123 -27.791 1.620  9.578   -2.641 3.867  H31 A1H1Z 107 
A1H1Z H32 H32 H 0 1 N N N N N N 12.720 -27.039 0.788  8.425   -3.630 2.938  H32 A1H1Z 108 
A1H1Z H33 H33 H 0 1 N N N N N N 11.954 -28.125 2.697  10.757  -2.047 1.768  H33 A1H1Z 109 
A1H1Z H34 H34 H 0 1 N N N N N N 11.437 -29.074 1.263  9.604   -3.035 0.840  H34 A1H1Z 110 
A1H1Z H35 H35 H 0 1 N N N N N N 14.715 -32.063 4.793  14.762  -1.671 0.030  H35 A1H1Z 111 
A1H1Z H36 H36 H 0 1 N N N N N N 13.008 -32.261 4.269  15.653  -2.832 1.044  H36 A1H1Z 112 
A1H1Z H37 H37 H 0 1 N N N N N N 12.930 -35.502 6.116  17.408  -1.362 -0.378 H37 A1H1Z 113 
A1H1Z H38 H38 H 0 1 N N N N N N 11.425 -33.450 6.712  18.698  -3.216 -2.073 H38 A1H1Z 114 
A1H1Z H39 H39 H 0 1 N N N N N N 11.300 -33.384 4.922  17.808  -2.055 -3.086 H39 A1H1Z 115 
A1H1Z H40 H40 H 0 1 N N N N N N 10.289 -35.562 4.825  19.877  -1.340 -0.959 H40 A1H1Z 116 
A1H1Z H41 H41 H 0 1 N N N N N N 10.676 -35.891 6.548  18.986  -0.179 -1.973 H41 A1H1Z 117 
A1H1Z H42 H42 H 0 1 N N N N N N 10.967 -34.518 1.116  -3.719  5.119  1.148  H42 A1H1Z 118 
A1H1Z H43 H43 H 0 1 N N N N N N 8.970  -33.210 -0.128 2.038   1.634  6.974  H43 A1H1Z 119 
A1H1Z H44 H44 H 0 1 N N N N N N 11.449 -32.155 0.537  10.967  -5.855 0.136  H44 A1H1Z 120 
A1H1Z H45 H45 H 0 1 N N N N N N 9.093  -31.471 2.286  24.532  2.159  -4.480 H45 A1H1Z 121 
A1H1Z H46 H46 H 0 1 N N N N N N 13.371 -38.579 -1.276 -5.720  8.620  -0.592 H46 A1H1Z 122 
A1H1Z H47 H47 H 0 1 N N N N N N 14.081 -37.290 -0.245 -6.923  8.073  0.601  H47 A1H1Z 123 
A1H1Z H48 H48 H 0 1 N N N N N N 15.112 -38.747 -3.296 -6.573  5.236  -1.684 H48 A1H1Z 124 
A1H1Z H49 H49 H 0 1 N N N N N N 16.202 -38.297 -5.477 -8.304  5.250  -4.802 H49 A1H1Z 125 
A1H1Z H50 H50 H 0 1 N N N N N N 17.327 -36.944 -5.115 -7.985  4.098  -3.483 H50 A1H1Z 126 
A1H1Z H51 H51 H 0 1 N N N N N N 16.493 -36.991 -7.493 -10.278 4.458  -2.612 H51 A1H1Z 127 
A1H1Z H52 H52 H 0 1 N N N N N N 16.132 -35.463 -6.621 -10.598 5.610  -3.931 H52 A1H1Z 128 
A1H1Z H53 H53 H 0 1 N N N N N N 14.087 -37.805 -8.643 -12.064 3.008  -3.447 H53 A1H1Z 129 
A1H1Z H54 H54 H 0 1 N N N N N N 14.722 -36.148 -8.924 -12.384 4.160  -4.765 H54 A1H1Z 130 
A1H1Z H55 H55 H 0 1 N N N N N N 12.315 -36.175 -9.453 -13.132 1.932  -5.450 H55 A1H1Z 131 
A1H1Z H56 H56 H 0 1 N N N N N N 11.934 -36.894 -7.852 -11.706 2.388  -6.413 H56 A1H1Z 132 
A1H1Z H57 H57 H 0 1 N N N N N N 11.227 -33.541 -8.440 -12.623 -0.433 -5.817 H57 A1H1Z 133 
A1H1Z H58 H58 H 0 1 N N N N N N 10.549 -35.005 -7.649 -11.197 0.023  -6.779 H58 A1H1Z 134 
A1H1Z H59 H59 H 0 1 N N N N N N 12.454 -33.342 -6.001 -10.857 -2.219 -5.858 H59 A1H1Z 135 
A1H1Z H60 H60 H 0 1 N N N N N N 10.839 -32.627 -6.331 -9.741  -1.086 -5.059 H60 A1H1Z 136 
A1H1Z H61 H61 H 0 1 N N N N N N 12.652 -35.360 -5.199 -10.755 -3.694 -3.909 H61 A1H1Z 137 
A1H1Z H62 H62 H 0 1 N N N N N N 11.730 -35.156 -3.671 -9.639  -2.561 -3.110 H62 A1H1Z 138 
A1H1Z H63 H63 H 0 1 N N N N N N 10.059 -36.680 -5.397 -10.808 -3.871 -1.404 H63 A1H1Z 139 
A1H1Z H64 H64 H 0 1 N N N N N N 11.708 -37.369 -5.577 -11.372 -2.184 -1.331 H64 A1H1Z 140 
A1H1Z H65 H65 H 0 1 N N N N N N 11.513 -37.274 -2.925 -13.078 -3.620 -3.065 H65 A1H1Z 141 
A1H1Z H66 H66 H 0 1 N N N N N N 8.414  -39.886 -4.121 -15.495 -3.541 -1.877 H66 A1H1Z 142 
A1H1Z H67 H67 H 0 1 N N N N N N 9.243  -38.919 -5.388 -14.931 -5.227 -1.950 H67 A1H1Z 143 
A1H1Z H68 H68 H 0 1 N N N N N N 6.707  -33.657 -5.837 -16.693 -7.498 3.083  H68 A1H1Z 144 
A1H1Z H69 H69 H 0 1 N N N N N N 6.988  -34.284 -8.243 -15.354 -9.308 2.093  H69 A1H1Z 145 
A1H1Z H70 H70 H 0 1 N N N N N N 7.663  -36.625 -8.803 -14.075 -8.878 0.005  H70 A1H1Z 146 
A1H1Z H71 H71 H 0 1 N N N N N N 8.023  -38.300 -7.001 -14.192 -6.619 -1.019 H71 A1H1Z 147 
A1H1Z H72 H72 H 0 1 N N N N N N 6.984  -35.582 -2.713 -16.031 -2.159 -1.001 H72 A1H1Z 148 
A1H1Z H73 H73 H 0 1 N N N N N N 5.806  -35.573 -0.513 -17.264 -0.370 0.199  H73 A1H1Z 149 
A1H1Z H74 H74 H 0 1 N N N N N N 5.318  -37.767 0.581  -18.170 -0.858 2.463  H74 A1H1Z 150 
A1H1Z H75 H75 H 0 1 N N N N N N 5.967  -39.890 -0.549 -17.822 -3.084 3.448  H75 A1H1Z 151 
A1H1Z H76 H76 H 0 1 N N N N N N 7.761  -28.861 -1.277 2.879   0.729  5.187  H76 A1H1Z 152 
A1H1Z H77 H77 H 0 1 N N N N N N 9.175  -28.940 -2.868 5.211   2.312  4.017  H77 A1H1Z 153 
# 
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 
A1H1Z C33 C32 SING N N 1   
A1H1Z C33 O12 SING N N 2   
A1H1Z C32 O11 SING N N 3   
A1H1Z O12 C34 SING N N 4   
A1H1Z C44 C43 DOUB Y N 5   
A1H1Z C44 C45 SING Y N 6   
A1H1Z C34 C35 SING N N 7   
A1H1Z C43 C42 SING Y N 8   
A1H1Z O11 C31 SING N N 9   
A1H1Z C45 C41 DOUB Y N 10  
A1H1Z C31 C30 SING N N 11  
A1H1Z C35 O13 SING N N 12  
A1H1Z C42 N12 DOUB Y N 13  
A1H1Z C41 N12 SING Y N 14  
A1H1Z C41 N11 SING N N 15  
A1H1Z O13 C36 SING N N 16  
A1H1Z C30 N09 SING N N 17  
A1H1Z C37 C36 SING N N 18  
A1H1Z C37 N10 SING N N 19  
A1H1Z C39 N11 SING N N 20  
A1H1Z C39 C38 SING N N 21  
A1H1Z N11 C40 SING N N 22  
A1H1Z N09 N08 SING Y N 23  
A1H1Z N09 C29 SING Y N 24  
A1H1Z N08 N07 DOUB Y N 25  
A1H1Z N10 C38 SING N N 26  
A1H1Z C38 O14 DOUB N N 27  
A1H1Z C29 C28 DOUB Y N 28  
A1H1Z O06 C08 DOUB N N 29  
A1H1Z C40 C46 SING Y N 30  
A1H1Z C40 N13 DOUB Y N 31  
A1H1Z N07 C28 SING Y N 32  
A1H1Z C02 C03 SING N N 33  
A1H1Z C02 C01 SING N N 34  
A1H1Z C03 C04 SING N N 35  
A1H1Z C08 N02 SING N N 36  
A1H1Z C08 C07 SING N N 37  
A1H1Z C28 C27 SING N N 38  
A1H1Z C46 C47 DOUB Y N 39  
A1H1Z N13 C49 SING Y N 40  
A1H1Z N02 C09 SING N N 41  
A1H1Z C07 C06 SING N N 42  
A1H1Z C04 N01 SING N N 43  
A1H1Z C01 C24 SING N N 44  
A1H1Z C09 C10 SING N N 45  
A1H1Z C27 O01 SING N N 46  
A1H1Z C49 C48 DOUB Y N 47  
A1H1Z C24 N06 SING N N 48  
A1H1Z O01 C25 SING N N 49  
A1H1Z C47 C48 SING Y N 50  
A1H1Z C06 C05 SING N N 51  
A1H1Z N01 C05 SING N N 52  
A1H1Z N01 O08 SING N N 53  
A1H1Z C10 C11 SING N N 54  
A1H1Z C05 O03 DOUB N N 55  
A1H1Z C25 N06 SING N N 56  
A1H1Z C25 O02 DOUB N N 57  
A1H1Z O09 N03 SING N N 58  
A1H1Z C11 C12 SING N N 59  
A1H1Z O07 C14 DOUB N N 60  
A1H1Z O05 C23 DOUB N N 61  
A1H1Z N03 C14 SING N N 62  
A1H1Z N03 C13 SING N N 63  
A1H1Z C14 C15 SING N N 64  
A1H1Z C12 C13 SING N N 65  
A1H1Z C23 C26 SING N N 66  
A1H1Z C23 N05 SING N N 67  
A1H1Z O10 N05 SING N N 68  
A1H1Z C15 C16 SING N N 69  
A1H1Z N05 C22 SING N N 70  
A1H1Z C16 C17 SING N N 71  
A1H1Z C22 C21 SING N N 72  
A1H1Z C17 O04 DOUB N N 73  
A1H1Z C17 N04 SING N N 74  
A1H1Z N04 C18 SING N N 75  
A1H1Z C18 C19 SING N N 76  
A1H1Z C19 C20 SING N N 77  
A1H1Z C21 C20 SING N N 78  
A1H1Z C10 H1  SING N N 79  
A1H1Z C10 H2  SING N N 80  
A1H1Z C13 H3  SING N N 81  
A1H1Z C13 H4  SING N N 82  
A1H1Z C15 H5  SING N N 83  
A1H1Z C15 H6  SING N N 84  
A1H1Z C20 H7  SING N N 85  
A1H1Z C20 H8  SING N N 86  
A1H1Z C21 H9  SING N N 87  
A1H1Z C21 H10 SING N N 88  
A1H1Z C22 H11 SING N N 89  
A1H1Z C22 H12 SING N N 90  
A1H1Z C24 H13 SING N N 91  
A1H1Z C24 H14 SING N N 92  
A1H1Z C26 H15 SING N N 93  
A1H1Z C26 H16 SING N N 94  
A1H1Z C26 H17 SING N N 95  
A1H1Z C01 H18 SING N N 96  
A1H1Z C01 H19 SING N N 97  
A1H1Z C02 H20 SING N N 98  
A1H1Z C02 H21 SING N N 99  
A1H1Z C03 H22 SING N N 100 
A1H1Z C03 H23 SING N N 101 
A1H1Z C04 H24 SING N N 102 
A1H1Z C04 H25 SING N N 103 
A1H1Z C06 H26 SING N N 104 
A1H1Z C07 H27 SING N N 105 
A1H1Z N02 H28 SING N N 106 
A1H1Z C09 H29 SING N N 107 
A1H1Z C09 H30 SING N N 108 
A1H1Z C11 H31 SING N N 109 
A1H1Z C11 H32 SING N N 110 
A1H1Z C12 H33 SING N N 111 
A1H1Z C12 H34 SING N N 112 
A1H1Z C16 H35 SING N N 113 
A1H1Z C16 H36 SING N N 114 
A1H1Z N04 H37 SING N N 115 
A1H1Z C18 H38 SING N N 116 
A1H1Z C18 H39 SING N N 117 
A1H1Z C19 H40 SING N N 118 
A1H1Z C19 H41 SING N N 119 
A1H1Z N06 H42 SING N N 120 
A1H1Z O08 H43 SING N N 121 
A1H1Z O09 H44 SING N N 122 
A1H1Z O10 H45 SING N N 123 
A1H1Z C27 H46 SING N N 124 
A1H1Z C27 H47 SING N N 125 
A1H1Z C29 H48 SING N N 126 
A1H1Z C30 H49 SING N N 127 
A1H1Z C30 H50 SING N N 128 
A1H1Z C31 H51 SING N N 129 
A1H1Z C31 H52 SING N N 130 
A1H1Z C32 H53 SING N N 131 
A1H1Z C32 H54 SING N N 132 
A1H1Z C33 H55 SING N N 133 
A1H1Z C33 H56 SING N N 134 
A1H1Z C34 H57 SING N N 135 
A1H1Z C34 H58 SING N N 136 
A1H1Z C35 H59 SING N N 137 
A1H1Z C35 H60 SING N N 138 
A1H1Z C36 H61 SING N N 139 
A1H1Z C36 H62 SING N N 140 
A1H1Z C37 H63 SING N N 141 
A1H1Z C37 H64 SING N N 142 
A1H1Z N10 H65 SING N N 143 
A1H1Z C39 H66 SING N N 144 
A1H1Z C39 H67 SING N N 145 
A1H1Z C42 H68 SING N N 146 
A1H1Z C43 H69 SING N N 147 
A1H1Z C44 H70 SING N N 148 
A1H1Z C45 H71 SING N N 149 
A1H1Z C46 H72 SING N N 150 
A1H1Z C47 H73 SING N N 151 
A1H1Z C48 H74 SING N N 152 
A1H1Z C49 H75 SING N N 153 
A1H1Z C06 H76 SING N N 154 
A1H1Z C07 H77 SING N N 155 
# 
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 
A1H1Z InChI            InChI                1.06  "InChI=1S/C49H77N13O14/c1-40(63)60(70)27-12-2-7-23-52-44(64)17-19-47(67)61(71)28-13-3-8-24-53-45(65)18-20-48(68)62(72)29-14-4-9-25-55-49(69)76-39-41-37-58(57-56-41)30-32-74-34-36-75-35-33-73-31-26-54-46(66)38-59(42-15-5-10-21-50-42)43-16-6-11-22-51-43/h5-6,10-11,15-16,21-22,37,70-72H,2-4,7-9,12-14,17-20,23-36,38-39H2,1H3,(H,52,64)(H,53,65)(H,54,66)(H,55,69)" 
A1H1Z InChIKey         InChI                1.06  UJSWWURLJJYLAP-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                                              
A1H1Z SMILES_CANONICAL CACTVS               3.385 "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)OCc1cn(CCOCCOCCOCCNC(=O)CN(c2ccccn2)c3ccccn3)nn1"                                                                                                                                                                                                                                                      
A1H1Z SMILES           CACTVS               3.385 "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)OCc1cn(CCOCCOCCOCCNC(=O)CN(c2ccccn2)c3ccccn3)nn1"                                                                                                                                                                                                                                                      
A1H1Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)OCc1cn(nn1)CCOCCOCCOCCNC(=O)CN(c2ccccn2)c3ccccn3)O)O)O"                                                                                                                                                                                                                                                      
A1H1Z SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)OCc1cn(nn1)CCOCCOCCOCCNC(=O)CN(c2ccccn2)c3ccccn3)O)O)O"                                                                                                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H1Z 
_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        "[1-[2-[2-[2-[2-[2-(dipyridin-2-ylamino)ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl ~{N}-[5-[[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H1Z "Create component" 2024-01-09 PDBE 
A1H1Z "Initial release"  2024-11-20 RCSB 
# 
