data_A1AZZ
# 
_chem_comp.id                                    A1AZZ 
_chem_comp.name                                  "(2R)-2-cyclopentyl-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(2S,6R,8S,10R,14S,21M)-21-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]acetamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C63 H90 F3 N11 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-25 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        1170.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZZ 
_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        9CTB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1AZZ C1   C1  C 0 1 N N N N N N 26.356 -14.647 24.855 -5.507 -1.298 5.074  C1   A1AZZ 1   
A1AZZ C10  C2  C 0 1 N N N N N N 23.194 -7.330  30.885 -7.961 5.786  -0.737 C10  A1AZZ 2   
A1AZZ C11  C3  C 0 1 N N N N N N 21.657 -7.271  29.120 -5.769 5.389  -1.683 C11  A1AZZ 3   
A1AZZ C12  C4  C 0 1 N N N N N N 22.563 -8.011  28.150 -5.580 4.194  -0.745 C12  A1AZZ 4   
A1AZZ C13  C5  C 0 1 N N N N N N 21.427 -5.726  30.868 -6.796 7.573  -1.883 C13  A1AZZ 5   
A1AZZ C14  C6  C 0 1 N N N N N N 21.019 -4.407  30.216 -5.518 8.308  -2.293 C14  A1AZZ 6   
A1AZZ C15  C7  C 0 1 N N N N N N 21.959 -4.405  31.413 -6.454 8.924  -1.252 C15  A1AZZ 7   
A1AZZ C16  C8  C 0 1 Y N N N N N 26.366 -12.787 29.161 -5.019 -0.869 0.380  C16  A1AZZ 8   
A1AZZ C17  C9  C 0 1 Y N N N N N 27.384 -12.467 30.176 -3.734 -1.076 0.764  C17  A1AZZ 9   
A1AZZ C18  C10 C 0 1 N N N N N N 27.856 -11.106 30.618 -2.919 -0.197 1.676  C18  A1AZZ 10  
A1AZZ C19  C11 C 0 1 N N N N N N 29.038 -10.512 29.880 -2.046 0.743  0.843  C19  A1AZZ 11  
A1AZZ C2   C12 C 0 1 N N R N N N 26.527 -12.649 26.086 -6.439 -0.914 2.899  C2   A1AZZ 12  
A1AZZ C20  C13 C 0 1 N N N N N N 28.789 -10.442 28.382 -1.243 -0.072 -0.172 C20  A1AZZ 13  
A1AZZ C21  C14 C 0 1 N N N N N N 29.255 -9.108  30.434 -2.937 1.743  0.103  C21  A1AZZ 14  
A1AZZ C22  C15 C 0 1 N N N N N N 30.287 -11.327 30.128 -1.086 1.501  1.764  C22  A1AZZ 15  
A1AZZ C23  C16 C 0 1 N N N N N N 31.783 -11.776 31.990 0.938  1.121  2.966  C23  A1AZZ 16  
A1AZZ C24  C17 C 0 1 N N S N N N 32.107 -11.465 33.406 2.077  0.253  3.440  C24  A1AZZ 17  
A1AZZ C25  C18 C 0 1 N N N N N N 32.392 -9.961  33.465 3.305  1.117  3.703  C25  A1AZZ 18  
A1AZZ C26  C19 C 0 1 N N N N N N 32.961 -9.588  34.822 4.597  0.320  3.575  C26  A1AZZ 19  
A1AZZ C27  C20 C 0 1 N N N N N N 34.122 -10.497 35.194 4.347  -1.169 3.815  C27  A1AZZ 20  
A1AZZ C28  C21 C 0 1 N N N N N N 33.715 -12.775 36.023 3.326  -2.906 2.434  C28  A1AZZ 21  
A1AZZ C29  C22 C 0 1 N N S N N N 33.263 -14.179 35.714 2.283  -3.356 1.444  C29  A1AZZ 22  
A1AZZ C3   C23 C 0 1 N N N N N N 27.430 -11.856 25.139 -7.685 -1.787 2.739  C3   A1AZZ 23  
A1AZZ C30  C24 C 0 1 N N N N N N 31.746 -14.285 35.896 2.672  -4.718 0.865  C30  A1AZZ 24  
A1AZZ C31  C25 C 0 1 N N R N N N 31.081 -15.388 35.062 1.419  -5.393 0.301  C31  A1AZZ 25  
A1AZZ C32  C26 C 0 1 N N N N N N 30.409 -14.763 33.837 0.341  -4.333 0.063  C32  A1AZZ 26  
A1AZZ C33  C27 C 0 1 N N N N N N 30.819 -16.857 32.585 -0.470 -5.623 -1.822 C33  A1AZZ 27  
A1AZZ C34  C28 C 0 1 N N N N N N 31.507 -17.382 33.847 0.621  -6.662 -1.563 C34  A1AZZ 28  
A1AZZ C35  C29 C 0 1 Y N N N N N 28.926 -15.447 31.996 -1.977 -4.194 -0.597 C35  A1AZZ 29  
A1AZZ C36  C30 C 0 1 Y N N N N N 28.727 -14.094 31.695 -2.084 -3.015 0.120  C36  A1AZZ 30  
A1AZZ C37  C31 C 0 1 Y N N N N N 27.809 -13.758 30.716 -3.293 -2.315 0.126  C37  A1AZZ 31  
A1AZZ C38  C32 C 0 1 Y N N N N N 27.033 -14.763 29.981 -4.397 -2.801 -0.599 C38  A1AZZ 32  
A1AZZ C39  C33 C 0 1 Y N N N N N 27.260 -16.095 30.311 -4.278 -3.996 -1.300 C39  A1AZZ 33  
A1AZZ C4   C34 C 0 1 Y N N N N N 25.751 -11.675 26.890 -6.542 0.282  1.988  C4   A1AZZ 34  
A1AZZ C40  C35 C 0 1 Y N N N N N 28.194 -16.427 31.302 -3.085 -4.680 -1.298 C40  A1AZZ 35  
A1AZZ C41  C36 C 0 1 N N N N N N 25.260 -14.863 28.266 -6.754 -2.015 -1.045 C41  A1AZZ 36  
A1AZZ C42  C37 C 0 1 N N N N N N 23.987 -14.989 29.140 -6.716 -1.452 -2.468 C42  A1AZZ 37  
A1AZZ C43  C38 C 0 1 N N N N N N 34.831 -15.983 36.178 3.289  -2.019 -0.328 C43  A1AZZ 38  
A1AZZ C44  C39 C 0 1 N N R N N N 35.330 -16.937 37.235 3.193  -0.992 -1.426 C44  A1AZZ 39  
A1AZZ C45  C40 C 0 1 N N N N N N 36.853 -16.991 37.283 2.349  -1.549 -2.574 C45  A1AZZ 40  
A1AZZ C46  C41 C 0 1 N N N N N N 37.333 -17.974 38.351 0.852  -1.530 -2.202 C46  A1AZZ 41  
A1AZZ C47  C42 C 0 1 N N N N N N 37.822 -17.138 39.525 0.237  -2.813 -2.788 C47  A1AZZ 42  
A1AZZ C48  C43 C 0 1 N N N N N N 38.163 -15.765 38.969 1.382  -3.566 -3.496 C48  A1AZZ 43  
A1AZZ C49  C44 C 0 1 N N N N N N 37.384 -15.613 37.672 2.665  -3.048 -2.801 C49  A1AZZ 44  
A1AZZ C5   C45 C 0 1 Y N N N N N 25.666 -11.728 28.370 -5.851 0.288  0.776  C5   A1AZZ 45  
A1AZZ C50  C46 C 0 1 N N N N N N 34.983 -18.977 35.805 5.221  -1.888 -2.420 C50  A1AZZ 46  
A1AZZ C51  C47 C 0 1 N N N N N N 33.970 -20.141 35.869 6.721  -1.735 -2.089 C51  A1AZZ 47  
A1AZZ C52  C48 C 0 1 N N S N N N 33.078 -19.868 37.078 6.818  -0.409 -1.334 C52  A1AZZ 48  
A1AZZ C53  C49 C 0 1 N N N N N N 31.609 -20.188 36.859 7.838  -0.466 -0.189 C53  A1AZZ 49  
A1AZZ C54  C50 C 0 1 N N N N N N 31.060 -20.404 38.271 8.245  1.016  -0.021 C54  A1AZZ 50  
A1AZZ C55  C51 C 0 1 N N N N N N 33.479 -20.722 38.278 7.333  0.730  -2.220 C55  A1AZZ 51  
A1AZZ C56  C52 C 0 1 N N N N N N 32.191 -21.707 40.091 8.092  3.021  -1.519 C56  A1AZZ 52  
A1AZZ C57  C53 C 0 1 N N R N N N 30.856 -22.104 40.678 8.588  3.930  -0.424 C57  A1AZZ 53  
A1AZZ C58  C54 C 0 1 N N N N N N 30.407 -23.507 40.245 10.080 3.682  -0.192 C58  A1AZZ 54  
A1AZZ C59  C55 C 0 1 N N N N N N 31.464 -24.547 40.598 10.562 4.534  0.984  C59  A1AZZ 55  
A1AZZ C6   C56 C 0 1 Y N N N N N 24.939 -10.733 29.029 -5.957 1.405  -0.059 C6   A1AZZ 56  
A1AZZ C60  C57 C 0 1 N N N N N N 30.880 -25.949 40.466 12.055 4.501  1.315  C60  A1AZZ 57  
A1AZZ C61  C58 C 0 1 N N N N N N 31.052 -25.322 41.845 11.052 3.800  2.234  C61  A1AZZ 58  
A1AZZ C62  C59 C 0 1 N N N N N N 30.865 -20.732 42.650 9.227  5.687  -1.962 C62  A1AZZ 59  
A1AZZ C63  C60 C 0 1 N N N N N N 33.332 -18.393 37.366 5.397  -0.144 -0.822 C63  A1AZZ 60  
A1AZZ C7   C61 C 0 1 Y N N N N N 24.299 -9.750  28.271 -6.752 2.466  0.360  C7   A1AZZ 61  
A1AZZ C8   C62 C 0 1 Y N N N N N 24.428 -9.742  26.890 -7.407 2.379  1.583  C8   A1AZZ 62  
A1AZZ C9   C63 C 0 1 N N N N N N 24.232 -8.104  30.079 -7.772 4.591  0.201  C9   A1AZZ 63  
A1AZZ F1   F1  F 0 1 N N N N N N 23.487 -13.811 29.470 -5.877 -2.243 -3.260 F1   A1AZZ 64  
A1AZZ F2   F2  F 0 1 N N N N N N 24.199 -15.640 30.265 -8.007 -1.457 -3.006 F2   A1AZZ 65  
A1AZZ F3   F3  F 0 1 N N N N N N 23.041 -15.628 28.486 -6.228 -0.141 -2.437 F3   A1AZZ 66  
A1AZZ N1   N1  N 0 1 Y N N N N N 25.115 -10.686 26.233 -7.288 1.308  2.342  N1   A1AZZ 67  
A1AZZ N10  N2  N 0 1 N N N N N N 32.215 -20.991 38.963 7.908  1.709  -1.274 N10  A1AZZ 68  
A1AZZ N11  N3  N 0 1 N N N N N N 30.938 -22.117 42.150 8.379  5.330  -0.817 N11  A1AZZ 69  
A1AZZ N2   N4  N 0 1 N N N N N N 23.627 -8.677  28.881 -6.890 3.604  -0.438 N2   A1AZZ 70  
A1AZZ N3   N5  N 0 1 N N N N N N 22.419 -6.421  30.030 -6.651 6.376  -1.044 N3   A1AZZ 71  
A1AZZ N4   N6  N 0 1 N N R N N N 33.675 -11.884 35.033 3.332  -1.630 2.861  N4   A1AZZ 72  
A1AZZ N5   N7  N 0 1 N N N N N N 33.262 -12.278 33.814 2.384  -0.748 2.408  N5   A1AZZ 73  
A1AZZ N6   N8  N 0 1 N N S N N N 29.853 -15.837 32.993 -0.787 -4.879 -0.635 N6   A1AZZ 74  
A1AZZ N7   N9  N 0 1 Y N N N N N 26.234 -14.145 29.087 -5.427 -1.897 -0.438 N7   A1AZZ 75  
A1AZZ N8   N10 N 0 1 N N N N N N 33.883 -15.148 36.595 2.185  -2.376 0.359  N8   A1AZZ 76  
A1AZZ N9   N11 N 0 1 N N N N N N 34.779 -18.305 37.103 4.540  -0.674 -1.918 N9   A1AZZ 77  
A1AZZ O1   O1  O 0 1 N N N N N N 25.659 -13.501 25.345 -6.338 -0.473 4.255  O1   A1AZZ 78  
A1AZZ O2   O2  O 0 1 N N N N N N 30.565 -11.233 31.509 -0.024 0.605  2.187  O2   A1AZZ 79  
A1AZZ O3   O3  O 0 1 N N N N N N 32.467 -12.441 31.245 0.892  2.284  3.290  O3   A1AZZ 80  
A1AZZ O4   O4  O 0 1 N N N N N N 34.101 -12.490 37.140 4.155  -3.690 2.843  O4   A1AZZ 81  
A1AZZ O5   O5  O 0 1 N N N N N N 32.071 -16.335 34.641 1.741  -6.030 -0.937 O5   A1AZZ 82  
A1AZZ O6   O6  O 0 1 N N N N N N 35.268 -15.984 35.030 4.359  -2.525 -0.062 O6   A1AZZ 83  
A1AZZ O7   O7  O 0 1 N N N N N N 33.239 -22.057 40.621 7.859  3.471  -2.621 O7   A1AZZ 84  
A1AZZ H1   H1  H 0 1 N N N N N N 25.662 -15.285 24.288 -5.955 -2.287 5.166  H1   A1AZZ 85  
A1AZZ H3   H2  H 0 1 N N N N N N 27.176 -14.324 24.197 -4.521 -1.387 4.618  H3   A1AZZ 86  
A1AZZ H2   H3  H 0 1 N N N N N N 26.767 -15.216 25.702 -5.411 -0.849 6.062  H2   A1AZZ 87  
A1AZZ H13  H4  H 0 1 N N N N N N 22.507 -8.044  31.363 -8.435 5.452  -1.661 H13  A1AZZ 88  
A1AZZ H12  H5  H 0 1 N N N N N N 23.708 -6.742  31.659 -8.592 6.532  -0.254 H12  A1AZZ 89  
A1AZZ H14  H6  H 0 1 N N N N N N 21.090 -8.006  29.710 -4.801 5.846  -1.889 H14  A1AZZ 90  
A1AZZ H15  H7  H 0 1 N N N N N N 20.958 -6.643  28.547 -6.217 5.050  -2.617 H15  A1AZZ 91  
A1AZZ H16  H8  H 0 1 N N N N N N 23.001 -7.294  27.440 -4.949 3.448  -1.229 H16  A1AZZ 92  
A1AZZ H17  H9  H 0 1 N N N N N N 21.974 -8.759  27.599 -5.106 4.528  0.178  H17  A1AZZ 93  
A1AZZ H18  H10 H 0 1 N N N N N N 20.687 -6.294  31.450 -7.614 7.546  -2.603 H18  A1AZZ 94  
A1AZZ H20  H11 H 0 1 N N N N N N 21.400 -4.146  29.217 -4.569 7.903  -1.940 H20  A1AZZ 95  
A1AZZ H19  H12 H 0 1 N N N N N N 19.989 -4.035  30.325 -5.495 8.764  -3.283 H19  A1AZZ 96  
A1AZZ H21  H13 H 0 1 N N N N N N 21.609 -4.031  32.386 -7.048 9.786  -1.556 H21  A1AZZ 97  
A1AZZ H22  H14 H 0 1 N N N N N N 23.019 -4.142  31.279 -6.122 8.924  -0.214 H22  A1AZZ 98  
A1AZZ H24  H15 H 0 1 N N N N N N 27.012 -10.410 30.506 -3.587 0.391  2.306  H24  A1AZZ 99  
A1AZZ H23  H16 H 0 1 N N N N N N 28.132 -11.180 31.680 -2.283 -0.819 2.306  H23  A1AZZ 100 
A1AZZ H4   H17 H 0 1 N N N N N N 27.161 -13.248 26.756 -5.553 -1.494 2.639  H4   A1AZZ 101 
A1AZZ H25  H18 H 0 1 N N N N N N 29.668 -10.006 27.884 -1.923 -0.536 -0.886 H25  A1AZZ 102 
A1AZZ H26  H19 H 0 1 N N N N N N 28.611 -11.455 27.992 -0.553 0.585  -0.701 H26  A1AZZ 103 
A1AZZ H27  H20 H 0 1 N N N N N N 27.907 -9.814  28.186 -0.679 -0.846 0.349  H27  A1AZZ 104 
A1AZZ H28  H21 H 0 1 N N N N N N 30.108 -8.639  29.922 -3.580 2.256  0.819  H28  A1AZZ 105 
A1AZZ H29  H22 H 0 1 N N N N N N 28.351 -8.504  30.267 -2.313 2.473  -0.413 H29  A1AZZ 106 
A1AZZ H30  H23 H 0 1 N N N N N N 29.462 -9.168  31.513 -3.553 1.213  -0.623 H30  A1AZZ 107 
A1AZZ H32  H24 H 0 1 N N N N N N 30.117 -12.377 29.846 -0.657 2.346  1.227  H32  A1AZZ 108 
A1AZZ H31  H25 H 0 1 N N N N N N 31.126 -10.922 29.544 -1.628 1.861  2.639  H31  A1AZZ 109 
A1AZZ H33  H26 H 0 1 N N N N N N 31.241 -11.694 34.045 1.780  -0.257 4.358  H33  A1AZZ 110 
A1AZZ H34  H27 H 0 1 N N N N N N 33.118 -9.698  32.682 3.322  1.938  2.987  H34  A1AZZ 111 
A1AZZ H35  H28 H 0 1 N N N N N N 31.456 -9.407  33.299 3.241  1.528  4.710  H35  A1AZZ 112 
A1AZZ H37  H29 H 0 1 N N N N N N 33.315 -8.547  34.790 5.005  0.458  2.573  H37  A1AZZ 113 
A1AZZ H36  H30 H 0 1 N N N N N N 32.171 -9.684  35.582 5.318  0.686  4.307  H36  A1AZZ 114 
A1AZZ H39  H31 H 0 1 N N N N N N 34.978 -10.301 34.532 5.272  -1.725 3.664  H39  A1AZZ 115 
A1AZZ H38  H32 H 0 1 N N N N N N 34.418 -10.318 36.238 3.988  -1.320 4.833  H38  A1AZZ 116 
A1AZZ H41  H33 H 0 1 N N N N N N 33.510 -14.414 34.668 1.318  -3.438 1.945  H41  A1AZZ 117 
A1AZZ H5   H34 H 0 1 N N N N N N 28.094 -11.203 25.725 -7.715 -2.195 1.728  H5   A1AZZ 118 
A1AZZ H6   H35 H 0 1 N N N N N N 28.036 -12.553 24.541 -7.652 -2.603 3.460  H6   A1AZZ 119 
A1AZZ H7   H36 H 0 1 N N N N N N 26.810 -11.242 24.470 -8.576 -1.183 2.913  H7   A1AZZ 120 
A1AZZ H42  H37 H 0 1 N N N N N N 31.540 -14.486 36.958 3.404  -4.581 0.069  H42  A1AZZ 121 
A1AZZ H43  H38 H 0 1 N N N N N N 31.298 -13.322 35.612 3.099  -5.340 1.652  H43  A1AZZ 122 
A1AZZ H44  H39 H 0 1 N N N N N N 30.315 -15.885 35.675 1.059  -6.135 1.012  H44  A1AZZ 123 
A1AZZ H46  H40 H 0 1 N N N N N N 29.599 -14.093 34.162 0.010  -3.940 1.024  H46  A1AZZ 124 
A1AZZ H45  H41 H 0 1 N N N N N N 31.151 -14.189 33.262 0.765  -3.520 -0.526 H45  A1AZZ 125 
A1AZZ H48  H42 H 0 1 N N N N N N 30.300 -17.680 32.072 -0.129 -4.933 -2.593 H48  A1AZZ 126 
A1AZZ H47  H43 H 0 1 N N N N N N 31.565 -16.416 31.908 -1.369 -6.131 -2.172 H47  A1AZZ 127 
A1AZZ H50  H44 H 0 1 N N N N N N 30.766 -17.924 34.453 0.232  -7.442 -0.909 H50  A1AZZ 128 
A1AZZ H49  H45 H 0 1 N N N N N N 32.311 -18.071 33.549 0.934  -7.103 -2.509 H49  A1AZZ 129 
A1AZZ H51  H46 H 0 1 N N N N N N 29.280 -13.327 32.217 -1.236 -2.637 0.672  H51  A1AZZ 130 
A1AZZ H52  H47 H 0 1 N N N N N N 26.715 -16.876 29.802 -5.123 -4.386 -1.847 H52  A1AZZ 131 
A1AZZ H53  H48 H 0 1 N N N N N N 28.357 -17.468 31.540 -3.003 -5.607 -1.847 H53  A1AZZ 132 
A1AZZ H55  H49 H 0 1 N N N N N N 25.041 -14.297 27.348 -7.477 -1.454 -0.452 H55  A1AZZ 133 
A1AZZ H54  H50 H 0 1 N N N N N N 25.643 -15.859 28.000 -7.048 -3.064 -1.078 H54  A1AZZ 134 
A1AZZ H57  H51 H 0 1 N N N N N N 34.996 -16.543 38.206 2.726  -0.087 -1.037 H57  A1AZZ 135 
A1AZZ H58  H52 H 0 1 N N N N N N 37.250 -17.282 36.299 2.522  -0.978 -3.486 H58  A1AZZ 136 
A1AZZ H60  H53 H 0 1 N N N N N N 36.504 -18.625 38.668 0.737  -1.523 -1.118 H60  A1AZZ 137 
A1AZZ H59  H54 H 0 1 N N N N N N 38.154 -18.591 37.957 0.370  -0.653 -2.635 H59  A1AZZ 138 
A1AZZ H62  H55 H 0 1 N N N N N N 37.032 -17.054 40.286 -0.177 -3.428 -1.989 H62  A1AZZ 139 
A1AZZ H61  H56 H 0 1 N N N N N N 38.715 -17.598 39.973 -0.543 -2.559 -3.506 H61  A1AZZ 140 
A1AZZ H64  H57 H 0 1 N N N N N N 37.867 -14.983 39.683 1.278  -4.642 -3.352 H64  A1AZZ 141 
A1AZZ H63  H58 H 0 1 N N N N N N 39.243 -15.693 38.773 1.399  -3.323 -4.559 H63  A1AZZ 142 
A1AZZ H65  H59 H 0 1 N N N N N N 38.045 -15.230 36.881 3.532  -3.166 -3.452 H65  A1AZZ 143 
A1AZZ H66  H60 H 0 1 N N N N N N 36.545 -14.916 37.818 2.822  -3.558 -1.850 H66  A1AZZ 144 
A1AZZ H68  H61 H 0 1 N N N N N N 34.759 -18.300 34.967 5.086  -1.972 -3.499 H68  A1AZZ 145 
A1AZZ H67  H62 H 0 1 N N N N N N 36.013 -19.351 35.708 4.821  -2.774 -1.926 H67  A1AZZ 146 
A1AZZ H70  H63 H 0 1 N N N N N N 33.367 -20.172 34.950 7.057  -2.557 -1.458 H70  A1AZZ 147 
A1AZZ H69  H64 H 0 1 N N N N N N 34.497 -21.098 35.993 7.310  -1.694 -3.006 H69  A1AZZ 148 
A1AZZ H72  H65 H 0 1 N N N N N N 31.096 -19.350 36.365 7.376  -0.846 0.722  H72  A1AZZ 149 
A1AZZ H71  H66 H 0 1 N N N N N N 31.494 -21.098 36.252 8.699  -1.074 -0.470 H71  A1AZZ 150 
A1AZZ H73  H67 H 0 1 N N N N N N 30.759 -19.452 38.733 7.694  1.459  0.808  H73  A1AZZ 151 
A1AZZ H74  H68 H 0 1 N N N N N N 30.204 -21.095 38.265 9.317  1.087  0.165  H74  A1AZZ 152 
A1AZZ H76  H69 H 0 1 N N N N N N 33.952 -21.659 37.950 8.101  0.363  -2.901 H76  A1AZZ 153 
A1AZZ H75  H70 H 0 1 N N N N N N 34.170 -20.173 38.935 6.512  1.177  -2.780 H75  A1AZZ 154 
A1AZZ H77  H71 H 0 1 N N N N N N 30.095 -21.377 40.360 8.039  3.725  0.495  H77  A1AZZ 155 
A1AZZ H78  H72 H 0 1 N N N N N N 29.467 -23.759 40.758 10.243 2.628  0.032  H78  A1AZZ 156 
A1AZZ H581 H73 H 0 0 N N N N N N 30.244 -23.514 39.157 10.637 3.953  -1.089 H581 A1AZZ 157 
A1AZZ H79  H74 H 0 1 N N N N N N 32.526 -24.361 40.381 10.035 5.478  1.128  H79  A1AZZ 158 
A1AZZ H8   H75 H 0 1 N N N N N N 24.873 -10.724 30.107 -5.436 1.442  -1.004 H8   A1AZZ 159 
A1AZZ H81  H76 H 0 1 N N N N N N 29.873 -26.088 40.047 12.694 3.872  0.695  H81  A1AZZ 160 
A1AZZ H80  H77 H 0 1 N N N N N N 31.524 -26.786 40.158 12.511 5.423  1.677  H80  A1AZZ 161 
A1AZZ H82  H78 H 0 1 N N N N N N 31.820 -25.707 42.532 10.848 4.261  3.200  H82  A1AZZ 162 
A1AZZ H83  H79 H 0 1 N N N N N N 30.169 -25.008 42.421 11.031 2.711  2.218  H83  A1AZZ 163 
A1AZZ H86  H80 H 0 1 N N N N N N 30.926 -20.734 43.748 10.263 5.426  -1.742 H86  A1AZZ 164 
A1AZZ H84  H81 H 0 1 N N N N N N 31.702 -20.149 42.238 8.894  5.142  -2.845 H84  A1AZZ 165 
A1AZZ H85  H82 H 0 1 N N N N N N 29.913 -20.279 42.336 9.155  6.759  -2.147 H85  A1AZZ 166 
A1AZZ H87  H83 H 0 1 N N N N N N 33.094 -18.137 38.409 5.215  -0.686 0.106  H87  A1AZZ 167 
A1AZZ H88  H84 H 0 1 N N N N N N 32.757 -17.744 36.689 5.231  0.924  -0.682 H88  A1AZZ 168 
A1AZZ H9   H85 H 0 1 N N N N N N 23.959 -8.949  26.326 -8.026 3.200  1.914  H9   A1AZZ 169 
A1AZZ H10  H86 H 0 1 N N N N N N 24.642 -8.914  30.700 -7.323 4.929  1.135  H10  A1AZZ 170 
A1AZZ H11  H87 H 0 1 N N N N N N 25.043 -7.422  29.784 -8.740 4.134  0.407  H11  A1AZZ 171 
A1AZZ H89  H88 H 0 1 N N N N N N 30.177 -22.648 42.523 7.407  5.508  -1.018 H89  A1AZZ 172 
A1AZZ H40  H91 H 0 1 N N N N N N 32.997 -13.242 33.846 1.550  -1.233 2.115  H40  A1AZZ 173 
A1AZZ H56  H92 H 0 1 N N N N N N 33.588 -15.191 37.550 1.327  -1.985 0.135  H56  A1AZZ 174 
# 
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 
A1AZZ C1  O1   SING N N 1   
A1AZZ O1  C2   SING N N 2   
A1AZZ C2  C3   SING N N 3   
A1AZZ C2  C4   SING N N 4   
A1AZZ C4  C5   DOUB Y N 5   
A1AZZ C4  N1   SING Y N 6   
A1AZZ C5  C6   SING Y N 7   
A1AZZ C5  C16  SING N N 8   
A1AZZ C6  C7   DOUB Y N 9   
A1AZZ C7  C8   SING Y N 10  
A1AZZ C7  N2   SING N N 11  
A1AZZ C8  N1   DOUB Y N 12  
A1AZZ N2  C9   SING N N 13  
A1AZZ N2  C12  SING N N 14  
A1AZZ C9  C10  SING N N 15  
A1AZZ C10 N3   SING N N 16  
A1AZZ N3  C11  SING N N 17  
A1AZZ N3  C13  SING N N 18  
A1AZZ C11 C12  SING N N 19  
A1AZZ C13 C14  SING N N 20  
A1AZZ C13 C15  SING N N 21  
A1AZZ C14 C15  SING N N 22  
A1AZZ C16 C17  DOUB Y N 23  
A1AZZ C16 N7   SING Y N 24  
A1AZZ C17 C18  SING N N 25  
A1AZZ C17 C37  SING Y N 26  
A1AZZ C18 C19  SING N N 27  
A1AZZ C19 C20  SING N N 28  
A1AZZ C19 C21  SING N N 29  
A1AZZ C19 C22  SING N N 30  
A1AZZ C22 O2   SING N N 31  
A1AZZ O2  C23  SING N N 32  
A1AZZ C23 O3   DOUB N N 33  
A1AZZ C23 C24  SING N N 34  
A1AZZ C24 C25  SING N N 35  
A1AZZ C24 N5   SING N N 36  
A1AZZ C25 C26  SING N N 37  
A1AZZ C26 C27  SING N N 38  
A1AZZ C27 N4   SING N N 39  
A1AZZ N4  N5   SING N N 40  
A1AZZ N4  C28  SING N N 41  
A1AZZ C28 O4   DOUB N N 42  
A1AZZ C28 C29  SING N N 43  
A1AZZ C29 C30  SING N N 44  
A1AZZ C29 N8   SING N N 45  
A1AZZ C30 C31  SING N N 46  
A1AZZ C31 C32  SING N N 47  
A1AZZ C31 O5   SING N N 48  
A1AZZ C32 N6   SING N N 49  
A1AZZ N6  C33  SING N N 50  
A1AZZ N6  C35  SING N N 51  
A1AZZ C33 C34  SING N N 52  
A1AZZ C34 O5   SING N N 53  
A1AZZ C35 C36  DOUB Y N 54  
A1AZZ C35 C40  SING Y N 55  
A1AZZ C36 C37  SING Y N 56  
A1AZZ C37 C38  DOUB Y N 57  
A1AZZ C38 C39  SING Y N 58  
A1AZZ C38 N7   SING Y N 59  
A1AZZ C39 C40  DOUB Y N 60  
A1AZZ N7  C41  SING N N 61  
A1AZZ C41 C42  SING N N 62  
A1AZZ C42 F1   SING N N 63  
A1AZZ C42 F2   SING N N 64  
A1AZZ C42 F3   SING N N 65  
A1AZZ N8  C43  SING N N 66  
A1AZZ C43 O6   DOUB N N 67  
A1AZZ C43 C44  SING N N 68  
A1AZZ C44 C45  SING N N 69  
A1AZZ C44 N9   SING N N 70  
A1AZZ C45 C46  SING N N 71  
A1AZZ C45 C49  SING N N 72  
A1AZZ C46 C47  SING N N 73  
A1AZZ C47 C48  SING N N 74  
A1AZZ C48 C49  SING N N 75  
A1AZZ N9  C50  SING N N 76  
A1AZZ N9  C63  SING N N 77  
A1AZZ C50 C51  SING N N 78  
A1AZZ C51 C52  SING N N 79  
A1AZZ C52 C53  SING N N 80  
A1AZZ C52 C55  SING N N 81  
A1AZZ C52 C63  SING N N 82  
A1AZZ C53 C54  SING N N 83  
A1AZZ C54 N10  SING N N 84  
A1AZZ N10 C55  SING N N 85  
A1AZZ N10 C56  SING N N 86  
A1AZZ C56 O7   DOUB N N 87  
A1AZZ C56 C57  SING N N 88  
A1AZZ C57 C58  SING N N 89  
A1AZZ C57 N11  SING N N 90  
A1AZZ C58 C59  SING N N 91  
A1AZZ C59 C60  SING N N 92  
A1AZZ C59 C61  SING N N 93  
A1AZZ C60 C61  SING N N 94  
A1AZZ N11 C62  SING N N 95  
A1AZZ C1  H1   SING N N 96  
A1AZZ C1  H3   SING N N 97  
A1AZZ C1  H2   SING N N 98  
A1AZZ C10 H13  SING N N 99  
A1AZZ C10 H12  SING N N 100 
A1AZZ C11 H14  SING N N 101 
A1AZZ C11 H15  SING N N 102 
A1AZZ C12 H16  SING N N 103 
A1AZZ C12 H17  SING N N 104 
A1AZZ C13 H18  SING N N 105 
A1AZZ C14 H20  SING N N 106 
A1AZZ C14 H19  SING N N 107 
A1AZZ C15 H21  SING N N 108 
A1AZZ C15 H22  SING N N 109 
A1AZZ C18 H24  SING N N 110 
A1AZZ C18 H23  SING N N 111 
A1AZZ C2  H4   SING N N 112 
A1AZZ C20 H25  SING N N 113 
A1AZZ C20 H26  SING N N 114 
A1AZZ C20 H27  SING N N 115 
A1AZZ C21 H28  SING N N 116 
A1AZZ C21 H29  SING N N 117 
A1AZZ C21 H30  SING N N 118 
A1AZZ C22 H32  SING N N 119 
A1AZZ C22 H31  SING N N 120 
A1AZZ C24 H33  SING N N 121 
A1AZZ C25 H34  SING N N 122 
A1AZZ C25 H35  SING N N 123 
A1AZZ C26 H37  SING N N 124 
A1AZZ C26 H36  SING N N 125 
A1AZZ C27 H39  SING N N 126 
A1AZZ C27 H38  SING N N 127 
A1AZZ C29 H41  SING N N 128 
A1AZZ C3  H5   SING N N 129 
A1AZZ C3  H6   SING N N 130 
A1AZZ C3  H7   SING N N 131 
A1AZZ C30 H42  SING N N 132 
A1AZZ C30 H43  SING N N 133 
A1AZZ C31 H44  SING N N 134 
A1AZZ C32 H46  SING N N 135 
A1AZZ C32 H45  SING N N 136 
A1AZZ C33 H48  SING N N 137 
A1AZZ C33 H47  SING N N 138 
A1AZZ C34 H50  SING N N 139 
A1AZZ C34 H49  SING N N 140 
A1AZZ C36 H51  SING N N 141 
A1AZZ C39 H52  SING N N 142 
A1AZZ C40 H53  SING N N 143 
A1AZZ C41 H55  SING N N 144 
A1AZZ C41 H54  SING N N 145 
A1AZZ C44 H57  SING N N 146 
A1AZZ C45 H58  SING N N 147 
A1AZZ C46 H60  SING N N 148 
A1AZZ C46 H59  SING N N 149 
A1AZZ C47 H62  SING N N 150 
A1AZZ C47 H61  SING N N 151 
A1AZZ C48 H64  SING N N 152 
A1AZZ C48 H63  SING N N 153 
A1AZZ C49 H65  SING N N 154 
A1AZZ C49 H66  SING N N 155 
A1AZZ C50 H68  SING N N 156 
A1AZZ C50 H67  SING N N 157 
A1AZZ C51 H70  SING N N 158 
A1AZZ C51 H69  SING N N 159 
A1AZZ C53 H72  SING N N 160 
A1AZZ C53 H71  SING N N 161 
A1AZZ C54 H73  SING N N 162 
A1AZZ C54 H74  SING N N 163 
A1AZZ C55 H76  SING N N 164 
A1AZZ C55 H75  SING N N 165 
A1AZZ C57 H77  SING N N 166 
A1AZZ C58 H78  SING N N 167 
A1AZZ C58 H581 SING N N 168 
A1AZZ C59 H79  SING N N 169 
A1AZZ C6  H8   SING N N 170 
A1AZZ C60 H81  SING N N 171 
A1AZZ C60 H80  SING N N 172 
A1AZZ C61 H82  SING N N 173 
A1AZZ C61 H83  SING N N 174 
A1AZZ C62 H86  SING N N 175 
A1AZZ C62 H84  SING N N 176 
A1AZZ C62 H85  SING N N 177 
A1AZZ C63 H87  SING N N 178 
A1AZZ C63 H88  SING N N 179 
A1AZZ C8  H9   SING N N 180 
A1AZZ C9  H10  SING N N 181 
A1AZZ C9  H11  SING N N 182 
A1AZZ N11 H89  SING N N 183 
A1AZZ N5  H40  SING N N 184 
A1AZZ N8  H56  SING N N 185 
# 
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 
A1AZZ SMILES           ACDLabs              14.52   "CNC(CC1CC1)C(=O)N1CCC2(CCN(C2)C(C2CCCC2)C(=O)NC2CC3CN(CCO3)c3cc4c(CC(C)(C)COC(=O)C5CCCN(N5)C2=O)c(c2cc(cnc2C(C)OC)N2CCN(CC2)C2CC2)n(CC(F)(F)F)c4cc3)C1"                                                                                                                                                                                                                                                                              
A1AZZ InChI            InChI                1.06    "InChI=1S/C63H90F3N11O7/c1-40(82-5)54-48(31-45(34-68-54)72-25-23-71(24-26-72)43-14-15-43)56-49-33-61(2,3)39-84-60(81)50-11-8-20-77(70-50)59(80)52(32-46-35-73(27-28-83-46)44-16-17-53(47(49)30-44)76(56)38-63(64,65)66)69-57(78)55(42-9-6-7-10-42)74-21-18-62(36-74)19-22-75(37-62)58(79)51(67-4)29-41-12-13-41/h16-17,30-31,34,40-43,46,50-52,55,67,70H,6-15,18-29,32-33,35-39H2,1-5H3,(H,69,78)/t40-,46?,50+,51?,52?,55?,62+/m1/s1" 
A1AZZ InChIKey         InChI                1.06    JMAQBEASIHESBM-FNASEHJFSA-N                                                                                                                                                                                                                                                                                                                                                                                                           
A1AZZ SMILES_CANONICAL CACTVS               3.385   "CN[C@H](CC1CC1)C(=O)N2CC[C@]3(CCN(C3)[C@H](C4CCCC4)C(=O)N[C@H]5C[C@@H]6C[N@](CCO6)c7ccc8n(CC(F)(F)F)c(c(CC(C)(C)COC(=O)[C@@H]9CCC[N@@](N9)C5=O)c8c7)c%10cc(cnc%10[C@@H](C)OC)N%11CCN(CC%11)C%12CC%12)C2"                                                                                                                                                                                                                             
A1AZZ SMILES           CACTVS               3.385   "CN[CH](CC1CC1)C(=O)N2CC[C]3(CCN(C3)[CH](C4CCCC4)C(=O)N[CH]5C[CH]6C[N](CCO6)c7ccc8n(CC(F)(F)F)c(c(CC(C)(C)COC(=O)[CH]9CCC[N](N9)C5=O)c8c7)c%10cc(cnc%10[CH](C)OC)N%11CCN(CC%11)C%12CC%12)C2"                                                                                                                                                                                                                                          
A1AZZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](c1c(cc(cn1)N2CCN(CC2)C3CC3)c4c5c6cc(ccc6n4CC(F)(F)F)[N@]7CCO[C@H](C7)C[C@@H](C(=O)N8CCC[C@H](N8)C(=O)OCC(C5)(C)C)NC(=O)[C@H](C9CCCC9)N1CC[C@@]2(C1)CCN(C2)C(=O)[C@@H](CC1CC1)NC)OC"                                                                                                                                                                                                                                          
A1AZZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1c(cc(cn1)N2CCN(CC2)C3CC3)c4c5c6cc(ccc6n4CC(F)(F)F)N7CCOC(C7)CC(C(=O)N8CCCC(N8)C(=O)OCC(C5)(C)C)NC(=O)C(C9CCCC9)N1CCC2(C1)CCN(C2)C(=O)C(CC1CC1)NC)OC"                                                                                                                                                                                                                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AZZ "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-cyclopentyl-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(2S,6R,8S,10R,14S,21M)-21-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]acetamide (non-preferred name)"                         
A1AZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-cyclopentyl-2-[(5~{S})-2-[(2~{R})-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-~{N}-[(2~{S},6~{S},8~{S},14~{S})-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-18,18-dimethyl-9,15-bis(oxidanylidene)-22-[2,2,2-tris(fluoranyl)ethyl]-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.1^{2,6}.1^{10,14}.0^{23,27}]nonacosa-1(26),20,23(27),24-tetraen-8-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 
A1AZZ "Create component" 2024-07-25 RCSB 
A1AZZ "Modify PCM"       2024-10-09 RCSB 
A1AZZ "Modify PCM"       2024-10-14 RCSB 
A1AZZ "Initial release"  2025-07-23 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AZZ 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C58 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OD2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
