data_A1CZS
# 
_chem_comp.id                                    A1CZS 
_chem_comp.name                                  "N-({[4-({N-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]-L-alanyl-L-alanyl}amino)phenyl]methoxy}carbonyl)-N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C60 H91 N9 O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-11-03 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        1162.416 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CZS 
_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        9YZZ 
_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 
A1CZS O1   O1   O 0 1 N N N N N N -7.145  0.794  0.898  7.365   1.315  -1.619 O1   A1CZS 1   
A1CZS C2   C2   C 0 1 N N N N N N -6.872  0.854  2.298  6.389   1.473  -0.586 C2   A1CZS 2   
A1CZS C3   C3   C 0 1 N N R N N N -6.048  1.106  0.043  8.698   1.136  -1.137 C3   A1CZS 3   
A1CZS C4   C4   C 0 1 N N R N N N -6.347  2.523  -0.531 9.395   2.495  -1.050 C4   A1CZS 4   
A1CZS C5   C5   C 0 1 N N N N N N -7.520  2.482  -1.504 10.734  2.330  -0.379 C5   A1CZS 5   
A1CZS O6   O6   O 0 1 N N N N N N -7.334  2.499  -2.719 11.087  1.237  0.011  O6   A1CZS 6   
A1CZS N7   N7   N 0 1 N N N N N N -8.745  2.453  -0.944 11.541  3.397  -0.212 N7   A1CZS 7   
A1CZS C8   C8   C 0 1 N N R N N N -9.997  2.460  -1.709 12.842  3.237  0.440  C8   A1CZS 8   
A1CZS C9   C9   C 0 1 N N N N N N -10.114 1.224  -2.589 12.666  3.318  1.958  C9   A1CZS 9   
A1CZS C10  C10  C 0 1 N N S N N N -10.200 3.784  -2.476 13.785  4.349  -0.023 C10  A1CZS 10  
A1CZS C11  C11  C 0 1 Y N N N N N -9.893  4.995  -1.620 15.159  4.115  0.551  C11  A1CZS 11  
A1CZS C12  C12  C 0 1 Y N N N N N -8.770  5.773  -1.868 16.145  3.540  -0.229 C12  A1CZS 12  
A1CZS C13  C13  C 0 1 Y N N N N N -8.494  6.884  -1.088 17.405  3.326  0.298  C13  A1CZS 13  
A1CZS C14  C14  C 0 1 Y N N N N N -9.337  7.231  -0.052 17.679  3.686  1.604  C14  A1CZS 14  
A1CZS C15  C15  C 0 1 Y N N N N N -10.455 6.467  0.204  16.693  4.262  2.383  C15  A1CZS 15  
A1CZS C16  C16  C 0 1 Y N N N N N -10.733 5.355  -0.574 15.434  4.480  1.855  C16  A1CZS 16  
A1CZS O17  O17  O 0 1 N N N N N N -11.537 3.843  -2.963 13.290  5.612  0.426  O17  A1CZS 17  
A1CZS C18  C18  C 0 1 N N N N N N -5.155  3.214  -1.193 8.532   3.460  -0.235 C18  A1CZS 18  
A1CZS C19  C19  C 0 1 N N S N N N -5.861  -0.007 -0.995 9.469   0.227  -2.095 C19  A1CZS 19  
A1CZS C20  C20  C 0 1 N N N N N N -7.064  -0.937 -1.171 9.397   0.794  -3.529 C20  A1CZS 20  
A1CZS C21  C21  C 0 1 N N N N N N -6.825  -2.043 -0.166 9.255   -0.481 -4.400 C21  A1CZS 21  
A1CZS C22  C22  C 0 1 N N N N N N -5.312  -2.193 -0.072 8.383   -1.383 -3.492 C22  A1CZS 22  
A1CZS N23  N23  N 0 1 N N N N N N -4.782  -0.945 -0.657 8.854   -1.108 -2.123 N23  A1CZS 23  
A1CZS C24  C24  C 0 1 N N N N N N -3.479  -0.638 -0.908 8.740   -1.942 -1.070 C24  A1CZS 24  
A1CZS O25  O25  O 0 1 N N N N N N -3.186  0.431  -1.423 9.078   -1.574 0.035  O25  A1CZS 25  
A1CZS C26  C26  C 0 1 N N N N N N -2.365  -1.603 -0.542 8.192   -3.332 -1.266 C26  A1CZS 26  
A1CZS C27  C27  C 0 1 N N R N N N -2.046  -2.758 -1.501 8.130   -4.051 0.083  C27  A1CZS 27  
A1CZS C28  C28  C 0 1 N N S N N N -1.072  -3.831 -0.871 7.097   -3.365 0.979  C28  A1CZS 28  
A1CZS C29  C29  C 0 1 N N S N N N -0.859  -5.092 -1.754 7.071   -4.051 2.346  C29  A1CZS 29  
A1CZS C30  C30  C 0 1 N N N N N N -0.329  -4.800 -3.160 6.877   -5.557 2.157  C30  A1CZS 30  
A1CZS C31  C31  C 0 1 N N N N N N 0.028   -6.133 -1.050 8.395   -3.795 3.070  C31  A1CZS 31  
A1CZS C32  C32  C 0 1 N N N N N N -0.289  -7.591 -1.384 8.563   -2.293 3.307  C32  A1CZS 32  
A1CZS N33  N33  N 0 1 N N N N N N -1.464  -4.165 0.534  5.773   -3.461 0.360  N33  A1CZS 33  
A1CZS C34  C34  C 0 1 N N N N N N -2.754  -4.841 0.725  5.247   -4.766 -0.048 C34  A1CZS 34  
A1CZS C35  C35  C 0 1 N N N N N N -0.580  -3.887 1.535  5.037   -2.348 0.165  C35  A1CZS 35  
A1CZS O36  O36  O 0 1 N N N N N N 0.572   -3.567 1.294  5.508   -1.259 0.416  O36  A1CZS 36  
A1CZS C37  C37  C 0 1 N N S N N N -1.021  -4.015 3.000  3.631   -2.457 -0.364 C37  A1CZS 37  
A1CZS C38  C38  C 0 1 N N N N N N -1.767  -2.752 3.491  3.621   -2.130 -1.858 C38  A1CZS 38  
A1CZS C39  C39  C 0 1 N N N N N N -0.953  -1.470 3.334  4.265   -0.761 -2.085 C39  A1CZS 39  
A1CZS C40  C40  C 0 1 N N N N N N -2.239  -2.906 4.932  4.410   -3.197 -2.619 C40  A1CZS 40  
A1CZS N41  N41  N 0 1 N N N N N N 0.116   -4.358 3.845  2.766   -1.513 0.349  N41  A1CZS 41  
A1CZS C42  C42  C 0 1 N N N N N N 0.419   -5.628 4.155  1.442   -1.747 0.438  C42  A1CZS 42  
A1CZS O43  O43  O 0 1 N N N N N N -0.166  -6.591 3.661  0.952   -2.689 -0.148 O43  A1CZS 43  
A1CZS C44  C44  C 0 1 N N S N N N 1.574   -5.848 5.157  0.570   -0.837 1.265  C44  A1CZS 44  
A1CZS C45  C45  C 0 1 N N N N N N 1.256   -5.316 6.590  0.755   -1.164 2.748  C45  A1CZS 45  
A1CZS C46  C46  C 0 1 N N N N N N 2.329   -5.739 7.593  2.236   -1.045 3.116  C46  A1CZS 46  
A1CZS C47  C47  C 0 1 N N N N N N -0.115  -5.797 7.055  -0.060  -0.183 3.593  C47  A1CZS 47  
A1CZS N48  N48  N 0 1 N N N N N N 2.851   -5.370 4.588  -0.833  -1.035 0.893  N48  A1CZS 48  
A1CZS C49  C49  C 0 1 N N N N N N 3.330   -4.109 4.749  -1.554  -0.003 0.411  C49  A1CZS 49  
A1CZS O50  O50  O 0 1 N N N N N N 4.503   -3.826 4.689  -1.040  1.091  0.285  O50  A1CZS 50  
A1CZS O51  O51  O 0 1 N N N N N N 2.349   -3.228 5.024  -2.843  -0.184 0.069  O51  A1CZS 51  
A1CZS C52  C52  C 0 1 N N N N N N 2.758   -1.851 5.271  -3.558  0.971  -0.442 C52  A1CZS 52  
A1CZS C53  C53  C 0 1 Y N N N N N 3.289   -1.178 4.036  -4.977  0.580  -0.769 C53  A1CZS 53  
A1CZS C54  C54  C 0 1 Y N N N N N 2.678   -1.346 2.802  -5.962  0.687  0.196  C54  A1CZS 54  
A1CZS C55  C55  C 0 1 Y N N N N N 3.165   -0.715 1.670  -7.262  0.330  -0.101 C55  A1CZS 55  
A1CZS C56  C56  C 0 1 Y N N N N N 4.285   0.104  1.752  -7.581  -0.137 -1.370 C56  A1CZS 56  
A1CZS N57  N57  N 0 1 N N N N N N 4.716   0.766  0.576  -8.898  -0.499 -1.673 N57  A1CZS 57  
A1CZS C58  C58  C 0 1 N N N N N N 5.937   1.297  0.300  -9.926  0.185  -1.134 C58  A1CZS 58  
A1CZS O59  O59  O 0 1 N N N N N N 6.911   1.214  1.044  -9.713  1.059  -0.321 O59  A1CZS 59  
A1CZS C60  C60  C 0 1 N N S N N N 6.055   1.996  -1.054 -11.341 -0.136 -1.542 C60  A1CZS 60  
A1CZS C61  C61  C 0 1 N N N N N N 6.384   0.970  -2.133 -11.500 0.084  -3.048 C61  A1CZS 61  
A1CZS N62  N62  N 0 1 N N N N N N 7.068   3.039  -1.022 -12.268 0.739  -0.821 N62  A1CZS 62  
A1CZS C63  C63  C 0 1 N N N N N N 7.031   4.102  -1.836 -13.540 0.348  -0.613 C63  A1CZS 63  
A1CZS O64  O64  O 0 1 N N N N N N 6.154   4.274  -2.680 -13.919 -0.729 -1.023 O64  A1CZS 64  
A1CZS C65  C65  C 0 1 N N S N N N 8.162   5.115  -1.672 -14.494 1.249  0.130  C65  A1CZS 65  
A1CZS C66  C66  C 0 1 N N N N N N 7.721   6.478  -2.195 -13.954 1.514  1.537  C66  A1CZS 66  
A1CZS N67  N67  N 0 1 N N N N N N 9.352   4.666  -2.377 -15.805 0.601  0.223  N67  A1CZS 67  
A1CZS C68  C68  C 0 1 N N N N N N 10.580  5.020  -1.979 -16.917 1.348  0.369  C68  A1CZS 68  
A1CZS O69  O69  O 0 1 N N N N N N 10.781  5.757  -1.016 -16.833 2.557  0.423  O69  A1CZS 69  
A1CZS C70  C70  C 0 1 N N N N N N 11.721  4.468  -2.804 -18.265 0.682  0.466  C70  A1CZS 70  
A1CZS C71  C71  C 0 1 N N N N N N 13.032  4.414  -2.030 -19.351 1.748  0.625  C71  A1CZS 71  
A1CZS N72  N72  N 0 1 N N N N N N 12.945  3.530  -0.858 -20.661 1.100  0.719  N72  A1CZS 72  
A1CZS C73  C73  C 0 1 N N N N N N 12.970  2.147  -0.948 -21.201 0.723  1.885  C73  A1CZS 73  
A1CZS O74  O74  O 0 1 N N N N N N 13.081  1.530  -1.996 -20.690 0.866  2.974  O74  A1CZS 74  
A1CZS C75  C75  C 0 1 N N N N N N 12.850  1.586  0.443  -22.551 0.090  1.626  C75  A1CZS 75  
A1CZS H751 H751 H 0 0 N N N N N N 11.944  0.969  0.533  -23.341 0.658  2.118  H751 A1CZS 76  
A1CZS C76  C76  C 0 1 N N N N N N 12.763  2.794  1.356  -22.700 0.169  0.093  C76  A1CZS 77  
A1CZS H761 H761 H 0 0 N N N N N N 11.813  2.790  1.910  -23.563 0.775  -0.178 H761 A1CZS 78  
A1CZS C77  C77  C 0 1 N N N N N N 12.837  3.989  0.445  -21.420 0.842  -0.353 C77  A1CZS 79  
A1CZS O78  O78  O 0 1 N N N N N N 12.815  5.169  0.757  -21.128 1.104  -1.500 O78  A1CZS 80  
A1CZS C79  C79  C 0 1 Y N N N N N 4.903   0.277  2.986  -6.589  -0.243 -2.336 C79  A1CZS 81  
A1CZS C80  C80  C 0 1 Y N N N N N 4.407   -0.360 4.110  -5.291  0.121  -2.035 C80  A1CZS 82  
A1CZS C81  C81  C 0 1 N N N N N N 3.619   -6.320 3.788  -1.453  -2.354 1.045  C81  A1CZS 83  
A1CZS O82  O82  O 0 1 N N N N N N -1.385  -2.146 -2.614 9.413   -4.000 0.710  O82  A1CZS 84  
A1CZS C83  C83  C 0 1 N N N N N N -2.211  -1.888 -3.755 10.304  -5.037 0.295  C83  A1CZS 85  
A1CZS H2A  H2A  H 0 1 N N N N N N -7.781  0.597  2.861  5.417   1.678  -1.034 H2A  A1CZS 86  
A1CZS H2B  H2B  H 0 1 N N N N N N -6.073  0.140  2.547  6.333   0.558  0.004  H2B  A1CZS 87  
A1CZS H2C  H2C  H 0 1 N N N N N N -6.551  1.871  2.566  6.675   2.304  0.059  H2C  A1CZS 88  
A1CZS H3   H3   H 0 1 N N N N N N -5.126  1.174  0.640  8.668   0.679  -0.147 H3   A1CZS 89  
A1CZS H4   H4   H 0 1 N N N N N N -6.653  3.151  0.319  9.539   2.895  -2.054 H4   A1CZS 90  
A1CZS H7   H7   H 0 1 N N N N N N -8.805  2.425  0.054  11.259  4.272  -0.524 H7   A1CZS 91  
A1CZS H8   H8   H 0 1 N N N N N N -10.819 2.400  -0.980 13.265  2.268  0.175  H8   A1CZS 92  
A1CZS H9A  H9A  H 0 1 N N N N N N -11.061 1.259  -3.148 11.994  2.526  2.288  H9A  A1CZS 93  
A1CZS H9B  H9B  H 0 1 N N N N N N -9.272  1.196  -3.296 13.635  3.199  2.443  H9B  A1CZS 94  
A1CZS H9C  H9C  H 0 1 N N N N N N -10.094 0.322  -1.959 12.243  4.287  2.224  H9C  A1CZS 95  
A1CZS H10  H10  H 0 1 N N N N N N -9.505  3.785  -3.328 13.842  4.348  -1.112 H10  A1CZS 96  
A1CZS H12  H12  H 0 1 N N N N N N -8.105  5.509  -2.677 15.931  3.259  -1.249 H12  A1CZS 97  
A1CZS H13  H13  H 0 1 N N N N N N -7.617  7.480  -1.291 18.176  2.876  -0.311 H13  A1CZS 98  
A1CZS H14  H14  H 0 1 N N N N N N -9.122  8.098  0.556  18.663  3.518  2.016  H14  A1CZS 99  
A1CZS H15  H15  H 0 1 N N N N N N -11.117 6.736  1.014  16.907  4.543  3.404  H15  A1CZS 100 
A1CZS H16  H16  H 0 1 N N N N N N -11.611 4.762  -0.365 14.665  4.933  2.463  H16  A1CZS 101 
A1CZS H17  H17  H 0 1 N N N N N N -11.667 4.657  -3.436 13.214  5.685  1.387  H17  A1CZS 102 
A1CZS H18A H18A H 0 0 N N N N N N -5.463  4.202  -1.565 9.037   4.423  -0.159 H18A A1CZS 103 
A1CZS H18B H18B H 0 0 N N N N N N -4.347  3.335  -0.457 7.569   3.593  -0.729 H18B A1CZS 104 
A1CZS H18C H18C H 0 0 N N N N N N -4.797  2.602  -2.034 8.374   3.052  0.764  H18C A1CZS 105 
A1CZS H19  H19  H 0 1 N N N N N N -5.641  0.460  -1.966 10.509  0.152  -1.778 H19  A1CZS 106 
A1CZS H20A H20A H 0 0 N N N N N N -8.003  -0.407 -0.953 8.526   1.439  -3.645 H20A A1CZS 107 
A1CZS H20B H20B H 0 0 N N N N N N -7.100  -1.340 -2.194 10.312  1.332  -3.777 H20B A1CZS 108 
A1CZS H21A H21A H 0 0 N N N N N N -7.245  -1.769 0.813  8.744   -0.259 -5.337 H21A A1CZS 109 
A1CZS H21B H21B H 0 0 N N N N N N -7.283  -2.981 -0.512 10.228  -0.938 -4.586 H21B A1CZS 110 
A1CZS H22A H22A H 0 0 N N N N N N -4.996  -2.297 0.976  7.331   -1.118 -3.592 H22A A1CZS 111 
A1CZS H22B H22B H 0 0 N N N N N N -4.971  -3.067 -0.646 8.536   -2.434 -3.742 H22B A1CZS 112 
A1CZS H26A H26A H 0 0 N N N N N N -1.445  -1.009 -0.433 7.190   -3.271 -1.692 H26A A1CZS 113 
A1CZS H26B H26B H 0 0 N N N N N N -2.630  -2.051 0.427  8.842   -3.886 -1.944 H26B A1CZS 114 
A1CZS H27  H27  H 0 1 N N N N N N -2.978  -3.253 -1.812 7.842   -5.091 -0.072 H27  A1CZS 115 
A1CZS H28  H28  H 0 1 N N N N N N -0.090  -3.338 -0.811 7.364   -2.315 1.104  H28  A1CZS 116 
A1CZS H29  H29  H 0 1 N N N N N N -1.849  -5.555 -1.879 6.249   -3.650 2.939  H29  A1CZS 117 
A1CZS H30A H30A H 0 0 N N N N N N -0.209  -5.745 -3.711 7.612   -5.932 1.445  H30A A1CZS 118 
A1CZS H30B H30B H 0 0 N N N N N N -1.041  -4.153 -3.693 7.007   -6.063 3.114  H30B A1CZS 119 
A1CZS H30C H30C H 0 0 N N N N N N 0.644   -4.292 -3.087 5.873   -5.749 1.779  H30C A1CZS 120 
A1CZS H31A H31A H 0 0 N N N N N N 1.073   -5.938 -1.334 8.392   -4.316 4.028  H31A A1CZS 121 
A1CZS H31B H31B H 0 0 N N N N N N -0.087  -6.000 0.036  9.220   -4.161 2.460  H31B A1CZS 122 
A1CZS H32A H32A H 0 0 N N N N N N 0.397   -8.251 -0.833 9.456   -2.118 3.908  H32A A1CZS 123 
A1CZS H32B H32B H 0 0 N N N N N N -1.326  -7.816 -1.095 8.664   -1.783 2.349  H32B A1CZS 124 
A1CZS H32C H32C H 0 0 N N N N N N -0.166  -7.754 -2.465 7.690   -1.908 3.834  H32C A1CZS 125 
A1CZS H34A H34A H 0 0 N N N N N N -2.916  -5.026 1.797  4.628   -5.174 0.751  H34A A1CZS 126 
A1CZS H34B H34B H 0 0 N N N N N N -3.563  -4.204 0.336  4.647   -4.650 -0.950 H34B A1CZS 127 
A1CZS H34C H34C H 0 0 N N N N N N -2.749  -5.799 0.184  6.077   -5.445 -0.248 H34C A1CZS 128 
A1CZS H37  H37  H 0 1 N N N N N N -1.739  -4.847 3.047  3.263   -3.472 -0.211 H37  A1CZS 129 
A1CZS H38  H38  H 0 1 N N N N N N -2.665  -2.646 2.864  2.592   -2.112 -2.220 H38  A1CZS 130 
A1CZS H39A H39A H 0 0 N N N N N N -1.540  -0.615 3.701  5.293   -0.779 -1.724 H39A A1CZS 131 
A1CZS H39B H39B H 0 0 N N N N N N -0.023  -1.553 3.916  4.258   -0.528 -3.150 H39B A1CZS 132 
A1CZS H39C H39C H 0 0 N N N N N N -0.709  -1.319 2.272  3.703   -0.001 -1.543 H39C A1CZS 133 
A1CZS H40A H40A H 0 0 N N N N N N -2.764  -1.992 5.246  5.446   -3.194 -2.280 H40A A1CZS 134 
A1CZS H40B H40B H 0 0 N N N N N N -2.923  -3.764 5.004  3.970   -4.177 -2.432 H40B A1CZS 135 
A1CZS H40C H40C H 0 0 N N N N N N -1.371  -3.074 5.586  4.376   -2.982 -3.687 H40C A1CZS 136 
A1CZS H41  H41  H 0 1 N N N N N N 0.689   -3.622 4.206  3.147   -0.719 0.756  H41  A1CZS 137 
A1CZS H44  H44  H 0 1 N N N N N N 1.671   -6.939 5.263  0.852   0.200  1.084  H44  A1CZS 138 
A1CZS H45  H45  H 0 1 N N N N N N 1.240   -4.217 6.546  0.414   -2.181 2.942  H45  A1CZS 139 
A1CZS H46A H46A H 0 0 N N N N N N 2.075   -5.349 8.589  2.604   -0.061 2.826  H46A A1CZS 140 
A1CZS H46B H46B H 0 0 N N N N N N 2.382   -6.837 7.632  2.355   -1.176 4.191  H46B A1CZS 141 
A1CZS H46C H46C H 0 0 N N N N N N 3.303   -5.336 7.279  2.803   -1.814 2.591  H46C A1CZS 142 
A1CZS H47A H47A H 0 0 N N N N N N -0.317  -5.410 8.065  -1.115  -0.268 3.331  H47A A1CZS 143 
A1CZS H47B H47B H 0 0 N N N N N N -0.886  -5.431 6.362  0.072   -0.416 4.649  H47B A1CZS 144 
A1CZS H47C H47C H 0 0 N N N N N N -0.131  -6.897 7.074  0.281   0.834  3.399  H47C A1CZS 145 
A1CZS H52A H52A H 0 0 N N N N N N 1.888   -1.285 5.635  -3.563  1.759  0.311  H52A A1CZS 146 
A1CZS H52B H52B H 0 0 N N N N N N 3.545   -1.849 6.040  -3.065  1.334  -1.344 H52B A1CZS 147 
A1CZS H54  H54  H 0 1 N N N N N N 1.807   -1.980 2.723  -5.713  1.050  1.182  H54  A1CZS 148 
A1CZS H55  H55  H 0 1 N N N N N N 2.673   -0.860 0.720  -8.031  0.413  0.653  H55  A1CZS 149 
A1CZS H57  H57  H 0 1 N N N N N N 4.031   0.855  -0.147 -9.070  -1.243 -2.272 H57  A1CZS 150 
A1CZS H60  H60  H 0 1 N N N N N N 5.081   2.447  -1.294 -11.561 -1.176 -1.301 H60  A1CZS 151 
A1CZS H61A H61A H 0 0 N N N N N N 6.468   1.475  -3.106 -10.810 -0.568 -3.585 H61A A1CZS 152 
A1CZS H61B H61B H 0 0 N N N N N N 7.337   0.477  -1.892 -12.523 -0.148 -3.343 H61B A1CZS 153 
A1CZS H61C H61C H 0 0 N N N N N N 5.583   0.217  -2.179 -11.279 1.124  -3.289 H61C A1CZS 154 
A1CZS H62  H62  H 0 1 N N N N N N 7.820   2.960  -0.368 -11.965 1.601  -0.492 H62  A1CZS 155 
A1CZS H65  H65  H 0 1 N N N N N N 8.389   5.211  -0.600 -14.593 2.193  -0.405 H65  A1CZS 156 
A1CZS H66A H66A H 0 0 N N N N N N 8.541   7.201  -2.073 -12.979 1.996  1.467  H66A A1CZS 157 
A1CZS H66B H66B H 0 0 N N N N N N 7.461   6.395  -3.261 -14.644 2.165  2.073  H66B A1CZS 158 
A1CZS H66C H66C H 0 0 N N N N N N 6.843   6.821  -1.629 -13.855 0.570  2.072  H66C A1CZS 159 
A1CZS H67  H67  H 0 1 N N N N N N 9.250   4.078  -3.179 -15.872 -0.366 0.181  H67  A1CZS 160 
A1CZS H70A H70A H 0 0 N N N N N N 11.461  3.449  -3.128 -18.451 0.106  -0.441 H70A A1CZS 161 
A1CZS H70B H70B H 0 0 N N N N N N 11.860  5.109  -3.687 -18.280 0.016  1.329  H70B A1CZS 162 
A1CZS H71A H71A H 0 0 N N N N N N 13.823  4.042  -2.697 -19.164 2.324  1.532  H71A A1CZS 163 
A1CZS H71B H71B H 0 0 N N N N N N 13.286  5.429  -1.691 -19.335 2.414  -0.237 H71B A1CZS 164 
A1CZS H79  H79  H 0 1 N N N N N N 5.774   0.911  3.067  -6.834  -0.606 -3.324 H79  A1CZS 165 
A1CZS H80  H80  H 0 1 N N N N N N 4.899   -0.218 5.061  -4.521  0.042  -2.787 H80  A1CZS 166 
A1CZS H81A H81A H 0 0 N N N N N N 4.540   -5.837 3.429  -1.894  -2.435 2.038  H81A A1CZS 167 
A1CZS H81B H81B H 0 0 N N N N N N 3.879   -7.193 4.405  -2.229  -2.479 0.291  H81B A1CZS 168 
A1CZS H81C H81C H 0 0 N N N N N N 3.016   -6.646 2.928  -0.695  -3.127 0.919  H81C A1CZS 169 
A1CZS H83A H83A H 0 0 N N N N N N -1.608  -1.420 -4.547 11.283  -4.878 0.748  H83A A1CZS 170 
A1CZS H83B H83B H 0 0 N N N N N N -2.631  -2.835 -4.125 9.910   -6.003 0.612  H83B A1CZS 171 
A1CZS H83C H83C H 0 0 N N N N N N -3.030  -1.211 -3.469 10.399  -5.023 -0.790 H83C A1CZS 172 
A1CZS H1   H1   H 0 1 N N N N N N 13.733  0.979  0.691  -22.560 -0.946 1.962  H1   A1CZS 173 
A1CZS H2   H2   H 0 1 N N N N N N 13.602  2.800  2.068  -22.784 -0.830 -0.336 H2   A1CZS 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 
A1CZS O1  C2   SING N N 1   
A1CZS O1  C3   SING N N 2   
A1CZS C2  H2A  SING N N 3   
A1CZS C2  H2B  SING N N 4   
A1CZS C2  H2C  SING N N 5   
A1CZS C3  C4   SING N N 6   
A1CZS C3  C19  SING N N 7   
A1CZS C3  H3   SING N N 8   
A1CZS C4  C5   SING N N 9   
A1CZS C4  C18  SING N N 10  
A1CZS C4  H4   SING N N 11  
A1CZS C5  O6   DOUB N N 12  
A1CZS C5  N7   SING N N 13  
A1CZS N7  C8   SING N N 14  
A1CZS N7  H7   SING N N 15  
A1CZS C8  C9   SING N N 16  
A1CZS C8  C10  SING N N 17  
A1CZS C8  H8   SING N N 18  
A1CZS C9  H9A  SING N N 19  
A1CZS C9  H9B  SING N N 20  
A1CZS C9  H9C  SING N N 21  
A1CZS C10 C11  SING N N 22  
A1CZS C10 O17  SING N N 23  
A1CZS C10 H10  SING N N 24  
A1CZS C11 C12  SING Y N 25  
A1CZS C11 C16  DOUB Y N 26  
A1CZS C12 C13  DOUB Y N 27  
A1CZS C12 H12  SING N N 28  
A1CZS C13 C14  SING Y N 29  
A1CZS C13 H13  SING N N 30  
A1CZS C14 C15  DOUB Y N 31  
A1CZS C14 H14  SING N N 32  
A1CZS C15 C16  SING Y N 33  
A1CZS C15 H15  SING N N 34  
A1CZS C16 H16  SING N N 35  
A1CZS O17 H17  SING N N 36  
A1CZS C18 H18A SING N N 37  
A1CZS C18 H18B SING N N 38  
A1CZS C18 H18C SING N N 39  
A1CZS C19 C20  SING N N 40  
A1CZS C19 N23  SING N N 41  
A1CZS C19 H19  SING N N 42  
A1CZS C20 C21  SING N N 43  
A1CZS C20 H20A SING N N 44  
A1CZS C20 H20B SING N N 45  
A1CZS C21 C22  SING N N 46  
A1CZS C21 H21A SING N N 47  
A1CZS C21 H21B SING N N 48  
A1CZS C22 N23  SING N N 49  
A1CZS C22 H22A SING N N 50  
A1CZS C22 H22B SING N N 51  
A1CZS N23 C24  SING N N 52  
A1CZS C24 O25  DOUB N N 53  
A1CZS C24 C26  SING N N 54  
A1CZS C26 C27  SING N N 55  
A1CZS C26 H26A SING N N 56  
A1CZS C26 H26B SING N N 57  
A1CZS C27 C28  SING N N 58  
A1CZS C27 O82  SING N N 59  
A1CZS C27 H27  SING N N 60  
A1CZS C28 C29  SING N N 61  
A1CZS C28 N33  SING N N 62  
A1CZS C28 H28  SING N N 63  
A1CZS C29 C30  SING N N 64  
A1CZS C29 C31  SING N N 65  
A1CZS C29 H29  SING N N 66  
A1CZS C30 H30A SING N N 67  
A1CZS C30 H30B SING N N 68  
A1CZS C30 H30C SING N N 69  
A1CZS C31 C32  SING N N 70  
A1CZS C31 H31A SING N N 71  
A1CZS C31 H31B SING N N 72  
A1CZS C32 H32A SING N N 73  
A1CZS C32 H32B SING N N 74  
A1CZS C32 H32C SING N N 75  
A1CZS N33 C34  SING N N 76  
A1CZS N33 C35  SING N N 77  
A1CZS C34 H34A SING N N 78  
A1CZS C34 H34B SING N N 79  
A1CZS C34 H34C SING N N 80  
A1CZS C35 O36  DOUB N N 81  
A1CZS C35 C37  SING N N 82  
A1CZS C37 C38  SING N N 83  
A1CZS C37 N41  SING N N 84  
A1CZS C37 H37  SING N N 85  
A1CZS C38 C39  SING N N 86  
A1CZS C38 C40  SING N N 87  
A1CZS C38 H38  SING N N 88  
A1CZS C39 H39A SING N N 89  
A1CZS C39 H39B SING N N 90  
A1CZS C39 H39C SING N N 91  
A1CZS C40 H40A SING N N 92  
A1CZS C40 H40B SING N N 93  
A1CZS C40 H40C SING N N 94  
A1CZS N41 C42  SING N N 95  
A1CZS N41 H41  SING N N 96  
A1CZS C42 O43  DOUB N N 97  
A1CZS C42 C44  SING N N 98  
A1CZS C44 C45  SING N N 99  
A1CZS C44 N48  SING N N 100 
A1CZS C44 H44  SING N N 101 
A1CZS C45 C46  SING N N 102 
A1CZS C45 C47  SING N N 103 
A1CZS C45 H45  SING N N 104 
A1CZS C46 H46A SING N N 105 
A1CZS C46 H46B SING N N 106 
A1CZS C46 H46C SING N N 107 
A1CZS C47 H47A SING N N 108 
A1CZS C47 H47B SING N N 109 
A1CZS C47 H47C SING N N 110 
A1CZS N48 C49  SING N N 111 
A1CZS N48 C81  SING N N 112 
A1CZS C49 O50  DOUB N N 113 
A1CZS C49 O51  SING N N 114 
A1CZS O51 C52  SING N N 115 
A1CZS C52 C53  SING N N 116 
A1CZS C52 H52A SING N N 117 
A1CZS C52 H52B SING N N 118 
A1CZS C53 C54  DOUB Y N 119 
A1CZS C53 C80  SING Y N 120 
A1CZS C54 C55  SING Y N 121 
A1CZS C54 H54  SING N N 122 
A1CZS C55 C56  DOUB Y N 123 
A1CZS C55 H55  SING N N 124 
A1CZS C56 N57  SING N N 125 
A1CZS C56 C79  SING Y N 126 
A1CZS N57 C58  SING N N 127 
A1CZS N57 H57  SING N N 128 
A1CZS C58 O59  DOUB N N 129 
A1CZS C58 C60  SING N N 130 
A1CZS C60 C61  SING N N 131 
A1CZS C60 N62  SING N N 132 
A1CZS C60 H60  SING N N 133 
A1CZS C61 H61A SING N N 134 
A1CZS C61 H61B SING N N 135 
A1CZS C61 H61C SING N N 136 
A1CZS N62 C63  SING N N 137 
A1CZS N62 H62  SING N N 138 
A1CZS C63 O64  DOUB N N 139 
A1CZS C63 C65  SING N N 140 
A1CZS C65 C66  SING N N 141 
A1CZS C65 N67  SING N N 142 
A1CZS C65 H65  SING N N 143 
A1CZS C66 H66A SING N N 144 
A1CZS C66 H66B SING N N 145 
A1CZS C66 H66C SING N N 146 
A1CZS N67 C68  SING N N 147 
A1CZS N67 H67  SING N N 148 
A1CZS C68 O69  DOUB N N 149 
A1CZS C68 C70  SING N N 150 
A1CZS C70 C71  SING N N 151 
A1CZS C70 H70A SING N N 152 
A1CZS C70 H70B SING N N 153 
A1CZS C71 N72  SING N N 154 
A1CZS C71 H71A SING N N 155 
A1CZS C71 H71B SING N N 156 
A1CZS N72 C73  SING N N 157 
A1CZS N72 C77  SING N N 158 
A1CZS C73 O74  DOUB N N 159 
A1CZS C73 C75  SING N N 160 
A1CZS C75 H751 SING N N 161 
A1CZS C75 C76  SING N N 162 
A1CZS C76 H761 SING N N 163 
A1CZS C76 C77  SING N N 164 
A1CZS C77 O78  DOUB N N 165 
A1CZS C79 C80  DOUB Y N 166 
A1CZS C79 H79  SING N N 167 
A1CZS C80 H80  SING N N 168 
A1CZS C81 H81A SING N N 169 
A1CZS C81 H81B SING N N 170 
A1CZS C81 H81C SING N N 171 
A1CZS O82 C83  SING N N 172 
A1CZS C83 H83A SING N N 173 
A1CZS C83 H83B SING N N 174 
A1CZS C83 H83C SING N N 175 
A1CZS C75 H1   SING N N 176 
A1CZS C76 H2   SING N N 177 
# 
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 
A1CZS SMILES           "RDKit (grade2)"     2022.03.2 "CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](C)[CH](O)c1ccccc1)OC)N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[CH](C)NC(=O)[CH](C)NC(=O)CCN2C(=O)CCC2=O)cc1)C(C)C"                                                                                                                                                                                                                                                             
A1CZS SMILES_CANONICAL "RDKit (grade2)"     2022.03.2 "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN2C(=O)CCC2=O)cc1)C(C)C"                                                                                                                                                                                                                                            
A1CZS InChI            "RDKit (grade2)"     2022.03.2 "InChI=1S/C60H91N9O14/c1-15-36(6)52(45(81-13)32-49(73)68-30-19-22-44(68)54(82-14)37(7)55(75)62-38(8)53(74)42-20-17-16-18-21-42)66(11)59(79)50(34(2)3)65-58(78)51(35(4)5)67(12)60(80)83-33-41-23-25-43(26-24-41)64-57(77)40(10)63-56(76)39(9)61-46(70)29-31-69-47(71)27-28-48(69)72/h16-18,20-21,23-26,34-40,44-45,50-54,74H,15,19,22,27-33H2,1-14H3,(H,61,70)(H,62,75)(H,63,76)(H,64,77)(H,65,78)/t36-,37+,38+,39-,40-,44-,45+,50-,51-,52-,53+,54+/m0/s1" 
A1CZS InChIKey         "RDKit (grade2)"     2022.03.2 FQLMLVWEYZJWED-KUVRQIMGSA-N                                                                                                                                                                                                                                                                                                                                                                                                                               
A1CZS SMILES           ACDLabs              14.52     "O=C1CCC(=O)N1CCC(=O)NC(C)C(=O)NC(C)C(=O)Nc1ccc(cc1)COC(=O)N(C)C(C(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(C(C)CC)C(OC)CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1"                                                                                                                                                                                                                                                                                                 
A1CZS InChI            InChI                1.06      "InChI=1S/C60H91N9O14/c1-15-36(6)52(45(81-13)32-49(73)68-30-19-22-44(68)54(82-14)37(7)55(75)62-38(8)53(74)42-20-17-16-18-21-42)66(11)59(79)50(34(2)3)65-58(78)51(35(4)5)67(12)60(80)83-33-41-23-25-43(26-24-41)64-57(77)40(10)63-56(76)39(9)61-46(70)29-31-69-47(71)27-28-48(69)72/h16-18,20-21,23-26,34-40,44-45,50-54,74H,15,19,22,27-33H2,1-14H3,(H,61,70)(H,62,75)(H,63,76)(H,64,77)(H,65,78)/t36-,37+,38+,39-,40-,44-,45+,50-,51-,52-,53+,54+/m0/s1" 
A1CZS InChIKey         InChI                1.06      FQLMLVWEYZJWED-KUVRQIMGSA-N                                                                                                                                                                                                                                                                                                                                                                                                                               
A1CZS SMILES_CANONICAL CACTVS               3.385     "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN4C(=O)CCC4=O)cc3)C(C)C"                                                                                                                                                                                                                                            
A1CZS SMILES           CACTVS               3.385     "CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](C)[CH](O)c2ccccc2)OC)N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(C)C(=O)OCc3ccc(NC(=O)[CH](C)NC(=O)[CH](C)NC(=O)CCN4C(=O)CCC4=O)cc3)C(C)C"                                                                                                                                                                                                                                                             
A1CZS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0   "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](c2ccccc2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCc3ccc(cc3)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN4C(=O)CCC4=O"                                                                                                                                                                                                                                             
A1CZS SMILES           "OpenEye OEToolkits" 3.1.0.0   "CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(c2ccccc2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCc3ccc(cc3)NC(=O)C(C)NC(=O)C(C)NC(=O)CCN4C(=O)CCC4=O"                                                                                                                                                                                                                                                                                                 
# 
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 
A1CZS "SYSTEMATIC NAME" ACDLabs              14.52   "N-({[4-({N-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]-L-alanyl-L-alanyl}amino)phenyl]methoxy}carbonyl)-N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide"                                                                                                                                                                                      
A1CZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[4-[[(2~{S})-2-[[(2~{S})-2-[3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(3~{R},4~{S},5~{S})-3-methoxy-1-[(2~{S})-2-[(1~{R},2~{R})-1-methoxy-2-methyl-3-oxidanylidene-3-[[(1~{S},2~{R})-1-oxidanyl-1-phenyl-propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-methyl-amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-~{N}-methyl-carbamate" 
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loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CZS "Create component" 2025-11-03 RCSB 
A1CZS "Modify PCM"       2025-11-03 RCSB 
A1CZS "Initial release"  2025-12-24 RCSB 
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loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 A1CZS CYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C75 SG ? ? 
2 A1CZS CYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C76 SG ? ? 
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