data_A1AZW
# 
_chem_comp.id                                    A1AZW 
_chem_comp.name                                  "(2R)-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C60 H82 F3 N11 O6 S" 
_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                        1142.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZW 
_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        9CTA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AZW C1  C1  C 0 1 N N N N N N 31.372 -20.986 42.815 -8.694 -5.286 1.519  C1  A1AZW 1   
A1AZW C10 C2  C 0 1 N N S N N N 33.513 -20.012 37.093 -4.007 -0.571 1.184  C10 A1AZW 2   
A1AZW C11 C3  C 0 1 N N N N N N 34.361 -20.217 35.818 -2.646 -0.521 1.881  C11 A1AZW 3   
A1AZW C12 C4  C 0 1 N N N N N N 35.549 -19.249 35.921 -2.388 0.985  2.123  C12 A1AZW 4   
A1AZW C13 C5  C 0 1 N N S N N N 35.887 -17.142 37.286 -3.665 3.040  1.839  C13 A1AZW 5   
A1AZW C14 C6  C 0 1 N N N N N N 35.394 -16.197 36.211 -2.954 3.251  0.527  C14 A1AZW 6   
A1AZW C15 C7  C 0 1 N N S N N N 33.813 -14.454 35.614 -2.381 4.643  -1.388 C15 A1AZW 7   
A1AZW C16 C8  C 0 1 N N N N N N 32.286 -14.535 35.690 -3.411 4.231  -2.443 C16 A1AZW 8   
A1AZW C17 C9  C 0 1 Y N N N N N 31.673 -15.361 34.568 -3.383 2.730  -2.582 C17 A1AZW 9   
A1AZW C18 C10 C 0 1 Y N N N N N 30.354 -15.888 32.852 -2.549 0.677  -2.330 C18 A1AZW 10  
A1AZW C19 C11 C 0 1 Y N N N N N 31.027 -17.063 32.954 -3.675 0.314  -2.973 C19 A1AZW 11  
A1AZW C2  C12 C 0 1 N N R N N N 31.300 -22.261 40.756 -7.573 -3.672 0.105  C2  A1AZW 12  
A1AZW C20 C13 C 0 1 Y N N N N N 29.353 -15.556 31.826 -1.517 -0.278 -1.852 C20 A1AZW 13  
A1AZW C21 C14 C 0 1 Y N N N N N 28.627 -16.550 31.171 -1.717 -1.656 -1.950 C21 A1AZW 14  
A1AZW C22 C15 C 0 1 Y N N N N N 27.689 -16.238 30.210 -0.763 -2.533 -1.489 C22 A1AZW 15  
A1AZW C23 C16 C 0 1 Y N N N N N 27.512 -14.894 29.886 0.416  -2.053 -0.927 C23 A1AZW 16  
A1AZW C24 C17 C 0 1 Y N N N N N 28.246 -13.877 30.515 0.634  -0.664 -0.850 C24 A1AZW 17  
A1AZW C25 C18 C 0 1 Y N N N N N 29.175 -14.216 31.500 -0.341 0.222  -1.309 C25 A1AZW 18  
A1AZW C26 C19 C 0 1 Y N N N N N 27.825 -12.629 29.956 1.959  -0.486 -0.256 C26 A1AZW 19  
A1AZW C27 C20 C 0 1 Y N N N N N 26.874 -12.911 29.012 2.437  -1.726 0.017  C27 A1AZW 20  
A1AZW C28 C21 C 0 1 Y N N N N N 26.155 -11.918 28.186 3.746  -2.017 0.641  C28 A1AZW 21  
A1AZW C29 C22 C 0 1 Y N N N N N 25.405 -10.935 28.830 4.929  -1.867 -0.089 C29 A1AZW 22  
A1AZW C3  C23 C 0 1 N N N N N N 30.779 -23.626 40.278 -6.810 -4.856 -0.493 C3  A1AZW 23  
A1AZW C30 C24 C 0 1 Y N N N N N 24.753 -9.974  28.069 6.133  -2.154 0.544  C30 A1AZW 24  
A1AZW C31 C25 C 0 1 N N N N N N 23.078 -8.141  27.925 8.480  -2.375 0.720  C31 A1AZW 25  
A1AZW C32 C26 C 0 1 N N N N N N 22.105 -7.421  28.828 9.776  -2.292 -0.090 C32 A1AZW 26  
A1AZW C33 C27 C 0 1 N N N N N N 21.838 -5.913  30.633 11.201 -0.791 -1.348 C33 A1AZW 27  
A1AZW C34 C28 C 0 1 N N N N N N 21.389 -4.601  30.070 11.624 0.619  -1.765 C34 A1AZW 28  
A1AZW C35 C29 C 0 1 N N N N N N 22.291 -4.637  31.269 11.136 -0.377 -2.819 C35 A1AZW 29  
A1AZW C36 C30 C 0 1 N N N N N N 23.596 -7.517  30.728 8.793  -0.577 -1.488 C36 A1AZW 30  
A1AZW C37 C31 C 0 1 N N N N N N 24.539 -8.395  29.936 7.497  -0.660 -0.678 C37 A1AZW 31  
A1AZW C38 C32 C 0 1 Y N N N N N 24.870 -9.994  26.684 6.119  -2.576 1.868  C38 A1AZW 32  
A1AZW C39 C33 C 0 1 Y N N N N N 26.235 -11.859 26.753 3.820  -2.441 1.969  C39 A1AZW 33  
A1AZW C4  C34 C 0 1 N N N N N N 31.757 -24.741 40.533 -7.569 -5.391 -1.709 C4  A1AZW 34  
A1AZW C40 C35 C 0 1 N N S N N N 27.042 -12.828 25.909 2.555  -2.602 2.771  C40 A1AZW 35  
A1AZW C41 C36 C 0 1 N N N N N N 27.942 -12.092 24.929 2.657  -1.777 4.056  C41 A1AZW 36  
A1AZW C42 C37 C 0 1 N N N N N N 26.857 -14.909 24.800 1.013  -4.346 3.343  C42 A1AZW 37  
A1AZW C43 C38 C 0 1 N N N N N N 25.686 -15.017 28.178 1.682  -4.120 -0.225 C43 A1AZW 38  
A1AZW C44 C39 C 0 1 N N N N N N 24.423 -15.131 29.009 2.359  -4.687 -1.475 C44 A1AZW 39  
A1AZW C45 C40 C 0 1 N N N N N N 28.333 -11.280 30.363 2.665  0.820  -0.009 C45 A1AZW 40  
A1AZW C46 C41 C 0 1 N N N N N N 29.606 -10.752 29.689 2.006  1.553  1.161  C46 A1AZW 41  
A1AZW C47 C42 C 0 1 N N N N N N 29.435 -10.645 28.171 0.500  1.659  0.914  C47 A1AZW 42  
A1AZW C48 C43 C 0 1 N N N N N N 29.850 -9.347  30.247 2.258  0.778  2.456  C48 A1AZW 43  
A1AZW C49 C44 C 0 1 N N N N N N 30.814 -11.648 29.990 2.605  2.958  1.280  C49 A1AZW 44  
A1AZW C5  C45 C 0 1 N N N N N N 31.314 -26.169 40.421 -7.035 -6.661 -2.373 C5  A1AZW 45  
A1AZW C50 C46 C 0 1 N N N N N N 32.268 -12.092 31.795 2.058  5.200  0.668  C50 A1AZW 46  
A1AZW C51 C47 C 0 1 N N S N N N 32.574 -11.738 33.234 1.233  6.212  -0.090 C51 A1AZW 47  
A1AZW C52 C48 C 0 1 N N N N N N 32.912 -10.243 33.289 1.298  7.566  0.606  C52 A1AZW 48  
A1AZW C53 C49 C 0 1 N N N N N N 33.431 -9.853  34.656 0.098  8.439  0.257  C53 A1AZW 49  
A1AZW C54 C50 C 0 1 N N N N N N 34.609 -10.713 35.052 -0.544 7.987  -1.055 C54 A1AZW 50  
A1AZW C55 C51 C 0 1 N N N N N N 34.241 -13.030 35.945 -1.992 6.087  -1.578 C55 A1AZW 51  
A1AZW C56 C52 C 0 1 N N N N N N 37.418 -17.192 37.389 -2.894 3.746  2.956  C56 A1AZW 52  
A1AZW C57 C53 C 0 1 N N N N N N 37.885 -18.277 38.360 -3.293 3.150  4.307  C57 A1AZW 53  
A1AZW C58 C54 C 0 1 N N N N N N 37.935 -15.823 37.833 -1.392 3.556  2.738  C58 A1AZW 54  
A1AZW C59 C55 C 0 1 N N N N N N 33.797 -18.522 37.356 -4.483 0.880  1.061  C59 A1AZW 55  
A1AZW C6  C56 C 0 1 N N N N N N 31.627 -25.587 41.763 -6.874 -5.308 -3.069 C6  A1AZW 56  
A1AZW C60 C57 C 0 1 N N N N N N 33.900 -20.967 38.239 -5.010 -1.432 1.957  C60 A1AZW 57  
A1AZW C7  C58 C 0 1 N N N N N N 32.630 -21.885 40.104 -6.767 -3.070 1.227  C7  A1AZW 58  
A1AZW C8  C59 C 0 1 N N N N N N 31.530 -20.466 38.298 -5.356 -1.765 -0.390 C8  A1AZW 59  
A1AZW C9  C60 C 0 1 N N N N N N 32.026 -20.355 36.866 -3.907 -1.246 -0.195 C9  A1AZW 60  
A1AZW F1  F1  F 0 1 N N N N N N 24.630 -15.758 30.166 3.613  -4.088 -1.638 F1  A1AZW 61  
A1AZW F2  F2  F 0 1 N N N N N N 23.912 -13.940 29.328 2.517  -6.069 -1.332 F2  A1AZW 62  
A1AZW F3  F3  F 0 1 N N N N N N 23.473 -15.802 28.366 1.566  -4.421 -2.596 F3  A1AZW 63  
A1AZW N1  N1  N 0 1 N N N N N N 31.530 -22.312 42.200 -8.867 -4.134 0.624  N1  A1AZW 64  
A1AZW N10 N2  N 0 1 N N S N N N 34.204 -12.129 34.909 -0.918 6.574  -0.928 N10 A1AZW 65  
A1AZW N11 N3  N 0 1 N N N N N N 33.708 -12.529 33.679 -0.161 5.746  -0.139 N11 A1AZW 66  
A1AZW N2  N4  N 0 1 N N N N N N 32.638 -21.149 38.977 -5.800 -2.172 0.957  N2  A1AZW 67  
A1AZW N3  N5  N 0 1 N N N N N N 35.248 -18.457 37.131 -3.741 1.602  2.130  N3  A1AZW 68  
A1AZW N4  N6  N 0 1 N N N N N N 34.397 -15.377 36.568 -2.957 4.467  -0.052 N4  A1AZW 69  
A1AZW N5  N7  N 0 1 Y N N N N N 30.737 -14.936 33.773 -2.429 1.985  -2.142 N5  A1AZW 70  
A1AZW N6  N8  N 0 1 N N N N N N 24.057 -8.933  28.663 7.343  -2.020 -0.142 N6  A1AZW 71  
A1AZW N7  N9  N 0 1 N N N N N N 22.802 -6.648  29.856 9.929  -0.932 -0.626 N7  A1AZW 72  
A1AZW N8  N10 N 0 1 Y N N N N N 25.581 -10.926 26.036 4.983  -2.707 2.526  N8  A1AZW 73  
A1AZW N9  N11 N 0 1 Y N N N N N 26.687 -14.296 28.959 1.517  -2.671 -0.374 N9  A1AZW 74  
A1AZW O1  O1  O 0 1 N N N N N N 33.687 -22.272 40.586 -6.989 -3.395 2.375  O1  A1AZW 75  
A1AZW O2  O2  O 0 1 N N N N N N 35.892 -16.208 35.083 -2.381 2.325  -0.007 O2  A1AZW 76  
A1AZW O3  O3  O 0 1 N N N N N N 26.182 -13.720 25.210 2.374  -3.980 3.103  O3  A1AZW 77  
A1AZW O4  O4  O 0 1 N N N N N N 31.126 -11.538 31.408 1.797  3.891  0.515  O4  A1AZW 78  
A1AZW O5  O5  O 0 1 N N N N N N 32.976 -12.773 31.103 2.945  5.564  1.403  O5  A1AZW 79  
A1AZW O6  O6  O 0 1 N N N N N N 34.621 -12.717 37.059 -2.640 6.803  -2.311 O6  A1AZW 80  
A1AZW S1  S1  S 0 1 Y N N N N N 32.175 -16.991 34.235 -4.587 1.779  -3.331 S1  A1AZW 81  
A1AZW H3  H1  H 0 1 N N N N N N 31.551 -21.060 43.898 -8.031 -5.012 2.340  H3  A1AZW 82  
A1AZW H1  H2  H 0 1 N N N N N N 32.096 -20.287 42.370 -9.663 -5.584 1.919  H1  A1AZW 83  
A1AZW H2  H3  H 0 1 N N N N N N 30.351 -20.619 42.637 -8.259 -6.116 0.963  H2  A1AZW 84  
A1AZW H17 H4  H 0 1 N N N N N N 34.721 -21.255 35.764 -2.683 -1.058 2.829  H17 A1AZW 85  
A1AZW H18 H5  H 0 1 N N N N N N 33.763 -19.990 34.923 -1.873 -0.939 1.236  H18 A1AZW 86  
A1AZW H19 H6  H 0 1 N N N N N N 36.495 -19.799 36.037 -1.897 1.137  3.085  H19 A1AZW 87  
A1AZW H20 H7  H 0 1 N N N N N N 35.607 -18.603 35.033 -1.784 1.402  1.317  H20 A1AZW 88  
A1AZW H21 H8  H 0 1 N N N N N N 35.533 -16.730 38.242 -4.673 3.451  1.777  H21 A1AZW 89  
A1AZW H23 H9  H 0 1 N N N N N N 34.138 -14.703 34.593 -1.495 4.015  -1.483 H23 A1AZW 90  
A1AZW H24 H10 H 0 1 N N N N N N 32.007 -14.990 36.652 -4.405 4.550  -2.129 H24 A1AZW 91  
A1AZW H25 H11 H 0 1 N N N N N N 31.879 -13.515 35.636 -3.161 4.691  -3.399 H25 A1AZW 92  
A1AZW H26 H12 H 0 1 N N N N N N 30.865 -17.922 32.320 -3.968 -0.695 -3.225 H26 A1AZW 93  
A1AZW H5  H13 H 0 1 N N N N N N 30.552 -21.489 40.521 -7.738 -2.920 -0.667 H5  A1AZW 94  
A1AZW H27 H14 H 0 1 N N N N N N 28.803 -17.586 31.422 -2.627 -2.036 -2.391 H27 A1AZW 95  
A1AZW H28 H15 H 0 1 N N N N N N 27.110 -17.010 29.724 -0.929 -3.598 -1.563 H28 A1AZW 96  
A1AZW H29 H16 H 0 1 N N N N N N 29.747 -13.449 32.001 -0.183 1.288  -1.242 H29 A1AZW 97  
A1AZW H30 H17 H 0 1 N N N N N N 25.332 -10.921 29.907 4.908  -1.537 -1.117 H30 A1AZW 98  
A1AZW H6  H18 H 0 1 N N N N N N 29.842 -23.851 40.809 -5.816 -4.530 -0.800 H6  A1AZW 99  
A1AZW H7  H19 H 0 1 N N N N N N 30.583 -23.569 39.197 -6.720 -5.644 0.255  H7  A1AZW 100 
A1AZW H31 H20 H 0 1 N N N N N N 23.614 -7.395  27.320 8.349  -3.390 1.094  H31 A1AZW 101 
A1AZW H32 H21 H 0 1 N N N N N N 22.512 -8.812  27.262 8.530  -1.681 1.559  H32 A1AZW 102 
A1AZW H34 H22 H 0 1 N N N N N N 21.492 -6.738  28.221 10.623 -2.527 0.554  H34 A1AZW 103 
A1AZW H33 H23 H 0 1 N N N N N N 21.455 -8.162  29.317 9.736  -3.005 -0.914 H33 A1AZW 104 
A1AZW H35 H24 H 0 1 N N N N N N 21.082 -6.492  31.184 11.988 -1.487 -1.054 H35 A1AZW 105 
A1AZW H37 H25 H 0 1 N N N N N N 21.777 -4.257  29.100 10.959 1.442  -1.504 H37 A1AZW 106 
A1AZW H36 H26 H 0 1 N N N N N N 20.341 -4.285  30.179 12.689 0.851  -1.746 H36 A1AZW 107 
A1AZW H38 H27 H 0 1 N N N N N N 23.340 -4.319  31.178 11.880 -0.800 -3.494 H38 A1AZW 108 
A1AZW H39 H28 H 0 1 N N N N N N 21.904 -4.347  32.257 10.150 -0.209 -3.252 H39 A1AZW 109 
A1AZW H40 H29 H 0 1 N N N N N N 24.184 -6.891  31.415 8.742  -1.271 -2.327 H40 A1AZW 110 
A1AZW H41 H30 H 0 1 N N N N N N 22.915 -8.158  31.308 8.923  0.438  -1.862 H41 A1AZW 111 
A1AZW H43 H31 H 0 1 N N N N N N 25.440 -7.801  29.722 7.536  0.053  0.146  H43 A1AZW 112 
A1AZW H42 H32 H 0 1 N N N N N N 24.807 -9.250  30.574 6.650  -0.425 -1.322 H42 A1AZW 113 
A1AZW H44 H33 H 0 1 N N N N N N 24.369 -9.229  26.109 7.050  -2.801 2.366  H44 A1AZW 114 
A1AZW H8  H34 H 0 1 N N N N N N 32.788 -24.542 40.206 -8.650 -5.251 -1.686 H8  A1AZW 115 
A1AZW H45 H35 H 0 1 N N N N N N 27.686 -13.408 26.586 1.705  -2.255 2.183  H45 A1AZW 116 
A1AZW H46 H36 H 0 1 N N N N N N 28.511 -12.821 24.334 1.757  -1.922 4.653  H46 A1AZW 117 
A1AZW H47 H37 H 0 1 N N N N N N 27.326 -11.474 24.259 3.527  -2.100 4.627  H47 A1AZW 118 
A1AZW H48 H38 H 0 1 N N N N N N 28.639 -11.448 25.485 2.759  -0.722 3.802  H48 A1AZW 119 
A1AZW H49 H39 H 0 1 N N N N N N 26.154 -15.565 24.266 0.949  -5.423 3.501  H49 A1AZW 120 
A1AZW H51 H40 H 0 1 N N N N N N 27.691 -14.646 24.133 0.647  -3.827 4.228  H51 A1AZW 121 
A1AZW H50 H41 H 0 1 N N N N N N 27.247 -15.433 25.685 0.405  -4.069 2.481  H50 A1AZW 122 
A1AZW H53 H42 H 0 1 N N N N N N 25.472 -14.467 27.250 0.705  -4.586 -0.098 H53 A1AZW 123 
A1AZW H52 H43 H 0 1 N N N N N N 26.060 -16.021 27.931 2.300  -4.326 0.648  H52 A1AZW 124 
A1AZW H55 H44 H 0 1 N N N N N N 27.531 -10.555 30.160 3.711  0.627  0.228  H55 A1AZW 125 
A1AZW H54 H45 H 0 1 N N N N N N 28.528 -11.318 31.445 2.605  1.439  -0.904 H54 A1AZW 126 
A1AZW H56 H46 H 0 1 N N N N N N 30.365 -10.264 27.723 0.085  0.662  0.765  H56 A1AZW 127 
A1AZW H57 H47 H 0 1 N N N N N N 29.208 -11.638 27.757 0.023  2.127  1.775  H57 A1AZW 128 
A1AZW H58 H48 H 0 1 N N N N N N 28.609 -9.955  27.943 0.319  2.264  0.025  H58 A1AZW 129 
A1AZW H59 H49 H 0 1 N N N N N N 30.757 -8.923  29.792 3.326  0.775  2.675  H59 A1AZW 130 
A1AZW H60 H50 H 0 1 N N N N N N 28.988 -8.705  30.013 1.720  1.255  3.275  H60 A1AZW 131 
A1AZW H61 H51 H 0 1 N N N N N N 29.980 -9.403  31.338 1.908  -0.247 2.340  H61 A1AZW 132 
A1AZW H63 H52 H 0 1 N N N N N N 30.573 -12.692 29.743 2.618  3.261  2.327  H63 A1AZW 133 
A1AZW H62 H53 H 0 1 N N N N N N 31.678 -11.320 29.393 3.623  2.954  0.890  H62 A1AZW 134 
A1AZW H10 H54 H 0 1 N N N N N N 30.273 -26.402 40.152 -6.143 -7.116 -1.943 H10 A1AZW 135 
A1AZW H9  H55 H 0 1 N N N N N N 31.985 -26.920 39.977 -7.764 -7.357 -2.788 H9  A1AZW 136 
A1AZW H64 H56 H 0 1 N N N N N N 31.693 -11.938 33.861 1.613  6.300  -1.107 H64 A1AZW 137 
A1AZW H65 H57 H 0 1 N N N N N N 33.682 -10.020 32.535 1.322  7.410  1.685  H65 A1AZW 138 
A1AZW H66 H58 H 0 1 N N N N N N 32.005 -9.661  33.069 2.211  8.078  0.302  H66 A1AZW 139 
A1AZW H68 H59 H 0 1 N N N N N N 33.746 -8.799  34.634 -0.638 8.372  1.058  H68 A1AZW 140 
A1AZW H67 H60 H 0 1 N N N N N N 32.627 -9.981  35.396 0.426  9.474  0.158  H67 A1AZW 141 
A1AZW H70 H61 H 0 1 N N N N N N 35.465 -10.501 34.395 -1.434 8.585  -1.252 H70 A1AZW 142 
A1AZW H69 H62 H 0 1 N N N N N N 34.888 -10.507 36.096 0.169  8.106  -1.871 H69 A1AZW 143 
A1AZW H72 H63 H 0 1 N N N N N N 37.827 -17.414 36.393 -3.131 4.810  2.945  H72 A1AZW 144 
A1AZW H74 H64 H 0 1 N N N N N N 38.984 -18.281 38.406 -2.744 3.653  5.103  H74 A1AZW 145 
A1AZW H75 H65 H 0 1 N N N N N N 37.477 -18.073 39.361 -4.363 3.285  4.463  H75 A1AZW 146 
A1AZW H73 H66 H 0 1 N N N N N N 37.529 -19.258 38.012 -3.056 2.086  4.319  H73 A1AZW 147 
A1AZW H77 H67 H 0 1 N N N N N N 39.032 -15.852 37.909 -1.114 3.950  1.761  H77 A1AZW 148 
A1AZW H76 H68 H 0 1 N N N N N N 37.638 -15.062 37.096 -0.842 4.088  3.514  H76 A1AZW 149 
A1AZW H78 H69 H 0 1 N N N N N N 37.506 -15.570 38.814 -1.150 2.494  2.784  H78 A1AZW 150 
A1AZW H79 H70 H 0 1 N N N N N N 33.537 -18.239 38.387 -4.227 1.282  0.081  H79 A1AZW 151 
A1AZW H80 H71 H 0 1 N N N N N N 33.252 -17.878 36.650 -5.557 0.944  1.229  H80 A1AZW 152 
A1AZW H12 H72 H 0 1 N N N N N N 30.816 -25.393 42.481 -7.496 -5.114 -3.942 H12 A1AZW 153 
A1AZW H11 H73 H 0 1 N N N N N N 32.528 -25.910 42.306 -5.875 -4.873 -3.097 H11 A1AZW 154 
A1AZW H82 H74 H 0 1 N N N N N N 34.266 -21.926 37.844 -4.479 -2.131 2.603  H82 A1AZW 155 
A1AZW H81 H75 H 0 1 N N N N N N 34.670 -20.517 38.883 -5.664 -0.797 2.553  H81 A1AZW 156 
A1AZW H14 H76 H 0 1 N N N N N N 30.606 -21.061 38.352 -5.995 -0.970 -0.775 H14 A1AZW 157 
A1AZW H13 H77 H 0 1 N N N N N N 31.352 -19.472 38.733 -5.365 -2.619 -1.068 H13 A1AZW 158 
A1AZW H15 H78 H 0 1 N N N N N N 31.909 -21.305 36.324 -3.644 -0.522 -0.966 H15 A1AZW 159 
A1AZW H16 H79 H 0 1 N N N N N N 31.506 -19.554 36.320 -3.195 -2.071 -0.176 H16 A1AZW 160 
A1AZW H4  H80 H 0 1 N N N N N N 32.459 -22.641 42.370 -9.501 -4.354 -0.130 H4  A1AZW 161 
A1AZW H71 H82 H 0 1 N N N N N N 34.438 -12.448 33.000 -0.552 5.674  0.789  H71 A1AZW 162 
A1AZW H22 H84 H 0 1 N N N N N N 34.050 -15.402 37.506 -3.339 5.227  0.415  H22 A1AZW 163 
# 
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 
A1AZW C1  N1  SING N N 1   
A1AZW N1  C2  SING N N 2   
A1AZW C2  C3  SING N N 3   
A1AZW C3  C4  SING N N 4   
A1AZW C4  C5  SING N N 5   
A1AZW C5  C6  SING N N 6   
A1AZW C2  C7  SING N N 7   
A1AZW C7  O1  DOUB N N 8   
A1AZW C7  N2  SING N N 9   
A1AZW N2  C8  SING N N 10  
A1AZW C8  C9  SING N N 11  
A1AZW C9  C10 SING N N 12  
A1AZW C10 C11 SING N N 13  
A1AZW C11 C12 SING N N 14  
A1AZW C12 N3  SING N N 15  
A1AZW N3  C13 SING N N 16  
A1AZW C13 C14 SING N N 17  
A1AZW C14 O2  DOUB N N 18  
A1AZW C14 N4  SING N N 19  
A1AZW N4  C15 SING N N 20  
A1AZW C15 C16 SING N N 21  
A1AZW C16 C17 SING N N 22  
A1AZW C17 N5  DOUB Y N 23  
A1AZW N5  C18 SING Y N 24  
A1AZW C18 C19 DOUB Y N 25  
A1AZW C19 S1  SING Y N 26  
A1AZW C18 C20 SING N N 27  
A1AZW C20 C21 DOUB Y N 28  
A1AZW C21 C22 SING Y N 29  
A1AZW C22 C23 DOUB Y N 30  
A1AZW C23 C24 SING Y N 31  
A1AZW C24 C25 DOUB Y N 32  
A1AZW C24 C26 SING Y N 33  
A1AZW C26 C27 DOUB Y N 34  
A1AZW C27 C28 SING N N 35  
A1AZW C28 C29 DOUB Y N 36  
A1AZW C29 C30 SING Y N 37  
A1AZW C30 N6  SING N N 38  
A1AZW N6  C31 SING N N 39  
A1AZW C31 C32 SING N N 40  
A1AZW C32 N7  SING N N 41  
A1AZW N7  C33 SING N N 42  
A1AZW C33 C34 SING N N 43  
A1AZW C34 C35 SING N N 44  
A1AZW N7  C36 SING N N 45  
A1AZW C36 C37 SING N N 46  
A1AZW C30 C38 DOUB Y N 47  
A1AZW C38 N8  SING Y N 48  
A1AZW N8  C39 DOUB Y N 49  
A1AZW C39 C40 SING N N 50  
A1AZW C40 C41 SING N N 51  
A1AZW C40 O3  SING N N 52  
A1AZW O3  C42 SING N N 53  
A1AZW C27 N9  SING Y N 54  
A1AZW N9  C43 SING N N 55  
A1AZW C43 C44 SING N N 56  
A1AZW C44 F1  SING N N 57  
A1AZW C44 F2  SING N N 58  
A1AZW C44 F3  SING N N 59  
A1AZW C26 C45 SING N N 60  
A1AZW C45 C46 SING N N 61  
A1AZW C46 C47 SING N N 62  
A1AZW C46 C48 SING N N 63  
A1AZW C46 C49 SING N N 64  
A1AZW C49 O4  SING N N 65  
A1AZW O4  C50 SING N N 66  
A1AZW C50 O5  DOUB N N 67  
A1AZW C50 C51 SING N N 68  
A1AZW C51 C52 SING N N 69  
A1AZW C52 C53 SING N N 70  
A1AZW C53 C54 SING N N 71  
A1AZW C54 N10 SING N N 72  
A1AZW N10 N11 SING N N 73  
A1AZW N10 C55 SING N N 74  
A1AZW C55 O6  DOUB N N 75  
A1AZW C13 C56 SING N N 76  
A1AZW C56 C57 SING N N 77  
A1AZW C56 C58 SING N N 78  
A1AZW N3  C59 SING N N 79  
A1AZW C10 C60 SING N N 80  
A1AZW C4  C6  SING N N 81  
A1AZW N2  C60 SING N N 82  
A1AZW C10 C59 SING N N 83  
A1AZW C15 C55 SING N N 84  
A1AZW C17 S1  SING Y N 85  
A1AZW C20 C25 SING Y N 86  
A1AZW C28 C39 SING Y N 87  
A1AZW C51 N11 SING N N 88  
A1AZW C23 N9  SING Y N 89  
A1AZW N6  C37 SING N N 90  
A1AZW C33 C35 SING N N 91  
A1AZW C1  H3  SING N N 92  
A1AZW C1  H1  SING N N 93  
A1AZW C1  H2  SING N N 94  
A1AZW C11 H17 SING N N 95  
A1AZW C11 H18 SING N N 96  
A1AZW C12 H19 SING N N 97  
A1AZW C12 H20 SING N N 98  
A1AZW C13 H21 SING N N 99  
A1AZW C15 H23 SING N N 100 
A1AZW C16 H24 SING N N 101 
A1AZW C16 H25 SING N N 102 
A1AZW C19 H26 SING N N 103 
A1AZW C2  H5  SING N N 104 
A1AZW C21 H27 SING N N 105 
A1AZW C22 H28 SING N N 106 
A1AZW C25 H29 SING N N 107 
A1AZW C29 H30 SING N N 108 
A1AZW C3  H6  SING N N 109 
A1AZW C3  H7  SING N N 110 
A1AZW C31 H31 SING N N 111 
A1AZW C31 H32 SING N N 112 
A1AZW C32 H34 SING N N 113 
A1AZW C32 H33 SING N N 114 
A1AZW C33 H35 SING N N 115 
A1AZW C34 H37 SING N N 116 
A1AZW C34 H36 SING N N 117 
A1AZW C35 H38 SING N N 118 
A1AZW C35 H39 SING N N 119 
A1AZW C36 H40 SING N N 120 
A1AZW C36 H41 SING N N 121 
A1AZW C37 H43 SING N N 122 
A1AZW C37 H42 SING N N 123 
A1AZW C38 H44 SING N N 124 
A1AZW C4  H8  SING N N 125 
A1AZW C40 H45 SING N N 126 
A1AZW C41 H46 SING N N 127 
A1AZW C41 H47 SING N N 128 
A1AZW C41 H48 SING N N 129 
A1AZW C42 H49 SING N N 130 
A1AZW C42 H51 SING N N 131 
A1AZW C42 H50 SING N N 132 
A1AZW C43 H53 SING N N 133 
A1AZW C43 H52 SING N N 134 
A1AZW C45 H55 SING N N 135 
A1AZW C45 H54 SING N N 136 
A1AZW C47 H56 SING N N 137 
A1AZW C47 H57 SING N N 138 
A1AZW C47 H58 SING N N 139 
A1AZW C48 H59 SING N N 140 
A1AZW C48 H60 SING N N 141 
A1AZW C48 H61 SING N N 142 
A1AZW C49 H63 SING N N 143 
A1AZW C49 H62 SING N N 144 
A1AZW C5  H10 SING N N 145 
A1AZW C5  H9  SING N N 146 
A1AZW C51 H64 SING N N 147 
A1AZW C52 H65 SING N N 148 
A1AZW C52 H66 SING N N 149 
A1AZW C53 H68 SING N N 150 
A1AZW C53 H67 SING N N 151 
A1AZW C54 H70 SING N N 152 
A1AZW C54 H69 SING N N 153 
A1AZW C56 H72 SING N N 154 
A1AZW C57 H74 SING N N 155 
A1AZW C57 H75 SING N N 156 
A1AZW C57 H73 SING N N 157 
A1AZW C58 H77 SING N N 158 
A1AZW C58 H76 SING N N 159 
A1AZW C58 H78 SING N N 160 
A1AZW C59 H79 SING N N 161 
A1AZW C59 H80 SING N N 162 
A1AZW C6  H12 SING N N 163 
A1AZW C6  H11 SING N N 164 
A1AZW C60 H82 SING N N 165 
A1AZW C60 H81 SING N N 166 
A1AZW C8  H14 SING N N 167 
A1AZW C8  H13 SING N N 168 
A1AZW C9  H15 SING N N 169 
A1AZW C9  H16 SING N N 170 
A1AZW N1  H4  SING N N 171 
A1AZW N11 H71 SING N N 172 
A1AZW N4  H22 SING N N 173 
# 
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 
A1AZW SMILES           ACDLabs              12.01 "CNC(CC1CC1)C(=O)N1CCC2(CCN(C2)C(C(C)C)C(=O)NC2Cc3nc(cs3)c3ccc4n(CC(F)(F)F)c(c5cc(cnc5C(C)OC)N5CCN(CC5)C5CC5)c(CC(C)(C)COC(=O)C5CCCN(N5)C2=O)c4c3)C1"                                                                                                                                                                                                                                                                           
A1AZW InChI            InChI                1.06  "InChI=1S/C60H82F3N11O6S/c1-36(2)52(71-19-16-59(32-71)17-20-72(33-59)55(76)46(64-6)25-38-10-11-38)54(75)67-47-28-50-66-48(31-81-50)39-12-15-49-42(26-39)44(29-58(4,5)35-80-57(78)45-9-8-18-74(68-45)56(47)77)53(73(49)34-60(61,62)63)43-27-41(30-65-51(43)37(3)79-7)70-23-21-69(22-24-70)40-13-14-40/h12,15,26-27,30-31,36-38,40,45-47,52,64,68H,8-11,13-14,16-25,28-29,32-35H2,1-7H3,(H,67,75)/t37-,45+,46?,47?,52?,59+/m1/s1" 
A1AZW InChIKey         InChI                1.06  BGNGNDMOUYSLOR-CGMNUUEASA-N                                                                                                                                                                                                                                                                                                                                                                                                     
A1AZW SMILES_CANONICAL CACTVS               3.385 "CN[C@H](CC1CC1)C(=O)N2CC[C@]3(CCN(C3)[C@@H](C(C)C)C(=O)N[C@H]4Cc5scc(n5)c6ccc7n(CC(F)(F)F)c(c(CC(C)(C)COC(=O)[C@@H]8CCC[N@](N8)C4=O)c7c6)c9cc(cnc9[C@H](C)OC)N%10CCN(CC%10)C%11CC%11)C2"                                                                                                                                                                                                                                       
A1AZW SMILES           CACTVS               3.385 "CN[CH](CC1CC1)C(=O)N2CC[C]3(CCN(C3)[CH](C(C)C)C(=O)N[CH]4Cc5scc(n5)c6ccc7n(CC(F)(F)F)c(c(CC(C)(C)COC(=O)[CH]8CCC[N](N8)C4=O)c7c6)c9cc(cnc9[CH](C)OC)N%10CCN(CC%10)C%11CC%11)C2"                                                                                                                                                                                                                                                
A1AZW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1c(cc(cn1)N2CCN(CC2)C3CC3)c4c5c6cc(ccc6n4CC(F)(F)F)-c7csc(n7)C[C@@H](C(=O)N8CCC[C@H](N8)C(=O)OCC(C5)(C)C)NC(=O)[C@H](C(C)C)N9CC[C@@]1(C9)CCN(C1)C(=O)[C@@H](CC1CC1)NC)OC"                                                                                                                                                                                                                                             
A1AZW SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)NC1Cc2nc(cs2)-c3ccc4c(c3)c(c(n4CC(F)(F)F)c5cc(cnc5C(C)OC)N6CCN(CC6)C7CC7)CC(COC(=O)C8CCCN(C1=O)N8)(C)C)N9CCC1(C9)CCN(C1)C(=O)C(CC1CC1)NC"                                                                                                                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1AZW 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "(2R)-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name)" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AZW "Create component" 2024-07-25 RCSB 
A1AZW "Initial release"  2025-07-23 RCSB 
# 
