data_A1J0C
# 
_chem_comp.id                                    A1J0C 
_chem_comp.name                                  "(((S)-1-carboxy-5-((S,E)-5-phenyl-2-(4-((2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)methyl)benzamido)pent-4-enamido)pentyl)carbamoyl)-L-glutamic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H65 N9 O16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2026-02-20 
_chem_comp.pdbx_modified_date                    2026-02-27 
_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                        1012.070 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1J0C 
_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        8BOL 
_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 
A1J0C C3  C1  C 0 1 N N N N N N 14.709 45.094 41.237 -13.203 4.723  0.899  C3  A1J0C 1   
A1J0C C8  C2  C 0 1 N N N N N N 20.774 45.610 43.402 -10.880 -1.787 -0.995 C8  A1J0C 2   
A1J0C C7  C3  C 0 1 N N S N N N 19.850 44.975 44.452 -11.964 -0.767 -1.352 C7  A1J0C 3   
A1J0C N9  N1  N 0 1 N N N N N N 32.151 56.687 44.503 9.862   2.644  2.449  N9  A1J0C 4   
A1J0C C10 C4  C 0 1 N N N N N N 22.898 46.658 42.827 -8.417  -2.183 -0.859 C10 A1J0C 5   
A1J0C C14 C5  C 0 1 N N N N N N 27.491 48.451 40.306 -3.778  -3.617 0.964  C14 A1J0C 6   
A1J0C C20 C6  C 0 1 Y N N N N N 31.931 52.850 37.986 0.851   -7.638 3.178  C20 A1J0C 7   
A1J0C C18 C7  C 0 1 Y N N N N N 29.770 51.945 38.507 -0.072  -5.481 3.656  C18 A1J0C 8   
A1J0C C17 C8  C 0 1 Y N N N N N 30.356 50.860 39.174 -0.970  -5.634 2.599  C17 A1J0C 9   
A1J0C C22 C9  C 0 1 Y N N N N N 31.754 50.808 39.242 -0.951  -6.804 1.839  C22 A1J0C 10  
A1J0C C27 C10 C 0 1 Y N N N N N 26.543 54.964 42.620 2.585   -1.668 -1.571 C27 A1J0C 11  
A1J0C C26 C11 C 0 1 Y N N N N N 26.814 54.790 41.269 2.434   -3.042 -1.627 C26 A1J0C 12  
A1J0C C25 C12 C 0 1 Y N N N N N 26.434 53.619 40.636 1.192   -3.611 -1.430 C25 A1J0C 13  
A1J0C C24 C13 C 0 1 Y N N N N N 25.812 52.602 41.358 0.088   -2.797 -1.173 C24 A1J0C 14  
A1J0C C23 C14 C 0 1 N N N N N N 25.445 51.337 40.654 -1.245  -3.400 -0.961 C23 A1J0C 15  
A1J0C C16 C15 C 0 1 N N N N N N 29.551 49.806 39.816 -1.939  -4.562 2.287  C16 A1J0C 16  
A1J0C C13 C16 C 0 1 N N S N N N 26.045 48.972 40.405 -3.631  -3.208 -0.503 C13 A1J0C 17  
A1J0C C12 C17 C 0 1 N N N N N N 25.187 47.875 41.011 -4.698  -2.204 -0.854 C12 A1J0C 18  
A1J0C C6  C18 C 0 1 N N N N N N 17.812 44.458 43.148 -12.362 1.571  -0.794 C6  A1J0C 19  
A1J0C C5  C19 C 0 1 N N N N N N 13.772 47.405 40.514 -14.770 4.821  2.819  C5  A1J0C 20  
A1J0C C4  C20 C 0 1 N N N N N N 14.906 46.613 41.144 -14.378 4.034  1.595  C4  A1J0C 21  
A1J0C C1  C21 C 0 1 N N N N N N 17.006 44.535 40.389 -11.731 4.666  -1.095 C1  A1J0C 22  
A1J0C O1  O1  O 0 1 N N N N N N 16.871 43.743 39.417 -10.653 4.150  -1.275 O1  A1J0C 23  
A1J0C O2  O2  O 0 1 N N N N N N 17.862 45.454 40.457 -11.971 5.900  -1.566 O2  A1J0C 24  
A1J0C C2  C22 C 0 1 N N S N N N 16.024 44.373 41.567 -12.806 3.924  -0.343 C2  A1J0C 25  
A1J0C O3  O3  O 0 1 N N N N N N 13.686 48.641 40.743 -15.784 4.401  3.591  O3  A1J0C 26  
A1J0C O4  O4  O 0 1 N N N N N N 12.970 46.784 39.798 -14.170 5.830  3.106  O4  A1J0C 27  
A1J0C N1  N2  N 0 1 N N N N N N 16.573 44.867 42.827 -12.300 2.610  0.062  N1  A1J0C 28  
A1J0C O5  O5  O 0 1 N N N N N N 18.301 43.437 42.637 -12.837 1.724  -1.903 O5  A1J0C 29  
A1J0C N2  N3  N 0 1 N N N N N N 18.481 45.222 44.038 -11.896 0.362  -0.421 N2  A1J0C 30  
A1J0C C9  C23 C 0 1 N N N N N N 22.235 45.705 43.793 -9.500  -1.163 -1.215 C9  A1J0C 31  
A1J0C C11 C24 C 0 1 N N N N N N 24.348 46.923 43.122 -7.037  -1.559 -1.079 C11 A1J0C 32  
A1J0C N3  N4  N 0 1 N N N N N N 24.839 48.018 42.295 -6.000  -2.535 -0.737 N3  A1J0C 33  
A1J0C O6  O6  O 0 1 N N N N N N 24.876 46.899 40.329 -4.386  -1.098 -1.242 O6  A1J0C 34  
A1J0C C15 C25 C 0 1 N N N N N N 28.332 49.406 39.498 -2.791  -4.710 1.282  C15 A1J0C 35  
A1J0C C19 C26 C 0 1 Y N N N N N 30.552 52.924 37.908 0.833   -6.483 3.939  C19 A1J0C 36  
A1J0C C21 C27 C 0 1 Y N N N N N 32.529 51.797 38.654 -0.037  -7.796 2.129  C21 A1J0C 37  
A1J0C N4  N5  N 0 1 N N N N N N 25.901 50.187 41.188 -2.310  -2.611 -0.714 N4  A1J0C 38  
A1J0C O7  O7  O 0 1 N N N N N N 24.831 51.397 39.600 -1.381  -4.607 -1.009 O7  A1J0C 39  
A1J0C C28 C28 C 0 1 Y N N N N N 25.915 53.949 43.334 1.495   -0.856 -1.311 C28 A1J0C 40  
A1J0C C29 C29 C 0 1 Y N N N N N 25.557 52.764 42.712 0.247   -1.411 -1.118 C29 A1J0C 41  
A1J0C C30 C30 C 0 1 N N N N N N 26.987 56.216 43.327 3.944   -1.053 -1.787 C30 A1J0C 42  
A1J0C N5  N6  N 0 1 N N N N N N 28.103 55.928 44.248 4.640   -0.943 -0.503 N5  A1J0C 43  
A1J0C C31 C31 C 0 1 N N N N N N 27.981 55.904 45.578 5.880   -0.419 -0.451 C31 A1J0C 44  
A1J0C O8  O8  O 0 1 N N N N N N 26.916 56.095 46.163 6.420   -0.038 -1.468 O8  A1J0C 45  
A1J0C C32 C32 C 0 1 N N N N N N 29.246 55.655 46.376 6.596   -0.305 0.870  C32 A1J0C 46  
A1J0C N6  N7  N 0 1 N N N N N N 30.336 54.868 45.789 7.921   0.294  0.659  N6  A1J0C 47  
A1J0C C33 C33 C 0 1 N N N N N N 30.015 53.432 45.782 8.782   -0.597 -0.130 C33 A1J0C 48  
A1J0C C34 C34 C 0 1 N N N N N N 31.033 52.591 45.033 9.056   0.036  -1.496 C34 A1J0C 49  
A1J0C N7  N8  N 0 1 N N N N N N 30.770 52.278 43.615 10.504  0.195  -1.681 N7  A1J0C 50  
A1J0C C35 C35 C 0 1 N N N N N N 29.350 52.121 43.237 11.030  -0.813 -2.611 C35 A1J0C 51  
A1J0C C36 C36 C 0 1 N N N N N N 29.160 50.603 43.233 12.537  -0.781 -2.588 C36 A1J0C 52  
A1J0C O9  O9  O 0 1 N N N N N N 27.982 50.152 43.187 13.113  0.002  -1.871 O9  A1J0C 53  
A1J0C O10 O10 O 0 1 N N N N N N 30.218 49.912 43.297 13.238  -1.621 -3.365 O10 A1J0C 54  
A1J0C C37 C37 C 0 1 N N N N N N 31.625 52.810 42.545 10.831  1.553  -2.136 C37 A1J0C 55  
A1J0C C38 C38 C 0 1 N N N N N N 32.034 54.205 42.867 11.921  2.143  -1.240 C38 A1J0C 56  
A1J0C N8  N9  N 0 1 N N N N N N 32.492 55.034 41.751 11.425  3.375  -0.612 N8  A1J0C 57  
A1J0C C39 C39 C 0 1 N N N N N N 33.072 56.315 42.193 11.585  3.323  0.847  C39 A1J0C 58  
A1J0C C40 C40 C 0 1 N N N N N N 33.352 56.411 43.693 10.265  3.707  1.519  C40 A1J0C 59  
A1J0C C41 C41 C 0 1 N N N N N N 32.271 56.466 45.954 8.513   2.155  2.136  C41 A1J0C 60  
A1J0C C42 C42 C 0 1 N N N N N N 31.632 55.166 46.425 8.553   0.638  1.940  C42 A1J0C 61  
A1J0C C43 C43 C 0 1 N N N N N N 31.452 57.944 44.140 10.835  1.544  2.445  C43 A1J0C 62  
A1J0C C44 C44 C 0 1 N N N N N N 32.182 59.272 44.341 12.142  2.026  3.020  C44 A1J0C 63  
A1J0C O11 O11 O 0 1 N N N N N N 33.341 59.238 44.819 13.184  1.186  3.116  O11 A1J0C 64  
A1J0C O12 O12 O 0 1 N N N N N N 31.556 60.306 44.016 12.251  3.169  3.396  O12 A1J0C 65  
A1J0C C45 C45 C 0 1 N N N N N N 31.513 55.142 40.648 10.025  3.626  -0.979 C45 A1J0C 66  
A1J0C C46 C46 C 0 1 N N N N N N 30.315 56.084 40.760 9.645   5.029  -0.582 C46 A1J0C 67  
A1J0C O13 O13 O 0 1 N N N N N N 29.886 56.558 39.698 10.458  5.747  -0.048 O13 A1J0C 68  
A1J0C O14 O14 O 0 1 N N N N N N 29.852 56.311 41.884 8.405   5.482  -0.822 O14 A1J0C 69  
A1J0C C47 C47 C 0 1 N N N N N N 20.060 45.541 45.868 -13.319 -1.419 -1.253 C47 A1J0C 70  
A1J0C O15 O15 O 0 1 N N N N N N 19.571 46.661 46.090 -14.144 -0.985 -0.485 O15 A1J0C 71  
A1J0C O16 O16 O 0 1 N N N N N N 20.661 44.841 46.705 -13.609 -2.482 -2.019 O16 A1J0C 72  
A1J0C H1  H1  H 0 1 N N N N N N 13.975 44.877 42.027 -13.495 5.731  0.605  H1  A1J0C 73  
A1J0C H2  H2  H 0 1 N N N N N N 14.331 44.723 40.273 -12.356 4.776  1.584  H2  A1J0C 74  
A1J0C H3  H3  H 0 1 N N N N N N 20.410 46.628 43.201 -10.985 -2.078 0.050  H3  A1J0C 75  
A1J0C H4  H4  H 0 1 N N N N N N 20.707 45.009 42.483 -10.986 -2.667 -1.630 H4  A1J0C 76  
A1J0C H5  H5  H 0 1 N N N N N N 20.040 43.892 44.477 -11.805 -0.410 -2.369 H5  A1J0C 77  
A1J0C H7  H7  H 0 1 N N N N N N 22.358 47.616 42.862 -8.521  -2.474 0.186  H7  A1J0C 78  
A1J0C H8  H8  H 0 1 N N N N N N 22.824 46.232 41.816 -8.523  -3.062 -1.493 H8  A1J0C 79  
A1J0C H9  H9  H 0 1 N N N N N N 27.490 47.465 39.818 -3.584  -2.755 1.602  H9  A1J0C 80  
A1J0C H10 H10 H 0 1 N N N N N N 27.915 48.359 41.317 -4.791  -3.979 1.141  H10 A1J0C 81  
A1J0C H11 H11 H 0 1 N N N N N N 32.540 53.614 37.526 1.564   -8.418 3.401  H11 A1J0C 82  
A1J0C H12 H12 H 0 1 N N N N N N 28.694 52.021 38.458 -0.082  -4.577 4.248  H12 A1J0C 83  
A1J0C H13 H13 H 0 1 N N N N N N 32.234 49.989 39.758 -1.643  -6.928 1.020  H13 A1J0C 84  
A1J0C H14 H14 H 0 1 N N N N N N 27.320 55.566 40.714 3.289   -3.670 -1.825 H14 A1J0C 85  
A1J0C H15 H15 H 0 1 N N N N N N 26.620 53.493 39.580 1.075   -4.683 -1.474 H15 A1J0C 86  
A1J0C H16 H16 H 0 1 N N N N N N 30.014 49.298 40.649 -1.952  -3.657 2.877  H16 A1J0C 87  
A1J0C H17 H17 H 0 1 N N N N N N 25.685 49.161 39.383 -3.737  -4.088 -1.138 H17 A1J0C 88  
A1J0C H18 H18 H 0 1 N N N N N N 15.813 46.797 40.550 -15.225 3.981  0.911  H18 A1J0C 89  
A1J0C H19 H19 H 0 1 N N N N N N 15.053 46.994 42.165 -14.086 3.026  1.889  H19 A1J0C 90  
A1J0C H20 H20 H 0 1 N N N N N N 18.387 45.457 39.666 -11.251 6.336  -2.042 H20 A1J0C 91  
A1J0C H21 H21 H 0 1 N N N N N N 15.802 43.301 41.674 -13.676 3.796  -0.987 H21 A1J0C 92  
A1J0C H22 H22 H 0 1 N N N N N N 12.931 48.996 40.289 -15.998 4.939  4.365  H22 A1J0C 93  
A1J0C H23 H23 H 0 1 N N N N N N 16.052 45.480 43.422 -11.920 2.488  0.946  H23 A1J0C 94  
A1J0C H24 H24 H 0 1 N N N N N N 18.004 46.006 44.436 -11.517 0.240  0.463  H24 A1J0C 95  
A1J0C H25 H25 H 0 1 N N N N N N 22.707 44.714 43.728 -9.396  -0.872 -2.260 H25 A1J0C 96  
A1J0C H26 H26 H 0 1 N N N N N N 22.326 46.087 44.820 -9.394  -0.283 -0.581 H26 A1J0C 97  
A1J0C H27 H27 H 0 1 N N N N N N 24.933 46.016 42.909 -6.932  -1.268 -2.124 H27 A1J0C 98  
A1J0C H28 H28 H 0 1 N N N N N N 24.460 47.191 44.183 -6.931  -0.679 -0.444 H28 A1J0C 99  
A1J0C H29 H29 H 0 1 N N N N N N 24.920 48.925 42.709 -6.249  -3.420 -0.427 H29 A1J0C 100 
A1J0C H30 H30 H 0 1 N N N N N N 27.904 49.795 38.586 -2.777  -5.615 0.692  H30 A1J0C 101 
A1J0C H31 H31 H 0 1 N N N N N N 30.084 53.743 37.382 1.529   -6.366 4.757  H31 A1J0C 102 
A1J0C H32 H32 H 0 1 N N N N N N 33.606 51.744 38.718 -0.015  -8.698 1.536  H32 A1J0C 103 
A1J0C H33 H33 H 0 1 N N N N N N 26.149 50.169 42.157 -2.202  -1.648 -0.675 H33 A1J0C 104 
A1J0C H34 H34 H 0 1 N N N N N N 25.704 54.086 44.384 1.621   0.216  -1.265 H34 A1J0C 105 
A1J0C H35 H35 H 0 1 N N N N N N 25.084 51.974 43.276 -0.604  -0.776 -0.921 H35 A1J0C 106 
A1J0C H36 H36 H 0 1 N N N N N N 27.316 56.954 42.581 4.524   -1.683 -2.462 H36 A1J0C 107 
A1J0C H37 H37 H 0 1 N N N N N N 26.142 56.626 43.900 3.829   -0.061 -2.224 H37 A1J0C 108 
A1J0C H38 H38 H 0 1 N N N N N N 29.003 55.740 43.854 4.208   -1.247 0.311  H38 A1J0C 109 
A1J0C H39 H39 H 0 1 N N N N N N 29.664 56.641 46.626 6.016   0.324  1.545  H39 A1J0C 110 
A1J0C H40 H40 H 0 1 N N N N N N 28.943 55.140 47.300 6.712   -1.297 1.307  H40 A1J0C 111 
A1J0C H42 H42 H 0 1 N N N N N N 29.033 53.296 45.306 9.725   -0.750 0.395  H42 A1J0C 112 
A1J0C H43 H43 H 0 1 N N N N N N 29.970 53.080 46.823 8.283   -1.557 -0.268 H43 A1J0C 113 
A1J0C H44 H44 H 0 1 N N N N N N 31.122 51.634 45.567 8.658   -0.608 -2.281 H44 A1J0C 114 
A1J0C H45 H45 H 0 1 N N N N N N 31.993 53.126 45.076 8.574   1.012  -1.547 H45 A1J0C 115 
A1J0C H47 H47 H 0 1 N N N N N N 29.157 52.546 42.241 10.684  -1.802 -2.309 H47 A1J0C 116 
A1J0C H48 H48 H 0 1 N N N N N N 28.689 52.600 43.975 10.677  -0.597 -3.619 H48 A1J0C 117 
A1J0C H49 H49 H 0 1 N N N N N N 29.994 48.989 43.306 14.202  -1.563 -3.316 H49 A1J0C 118 
A1J0C H50 H50 H 0 1 N N N N N N 31.068 52.803 41.596 11.188  1.514  -3.165 H50 A1J0C 119 
A1J0C H51 H51 H 0 1 N N N N N N 32.522 52.180 42.448 9.940   2.178  -2.084 H51 A1J0C 120 
A1J0C H52 H52 H 0 1 N N N N N N 32.853 54.151 43.599 12.185  1.422  -0.466 H52 A1J0C 121 
A1J0C H53 H53 H 0 1 N N N N N N 31.168 54.709 43.322 12.802  2.370  -1.840 H53 A1J0C 122 
A1J0C H55 H55 H 0 1 N N N N N N 34.022 56.463 41.658 11.865  2.313  1.147  H55 A1J0C 123 
A1J0C H56 H56 H 0 1 N N N N N N 32.371 57.119 41.924 12.365  4.022  1.152  H56 A1J0C 124 
A1J0C H57 H57 H 0 1 N N N N N N 33.785 55.457 44.027 9.495   3.837  0.759  H57 A1J0C 125 
A1J0C H58 H58 H 0 1 N N N N N N 34.077 57.221 43.860 10.395  4.640  2.068  H58 A1J0C 126 
A1J0C H59 H59 H 0 1 N N N N N N 33.339 56.444 46.216 7.839   2.397  2.958  H59 A1J0C 127 
A1J0C H60 H60 H 0 1 N N N N N N 31.783 57.303 46.475 8.157   2.631  1.222  H60 A1J0C 128 
A1J0C H61 H61 H 0 1 N N N N N N 31.477 55.231 47.512 8.014   0.152  2.753  H61 A1J0C 129 
A1J0C H62 H62 H 0 1 N N N N N N 32.324 54.340 46.203 9.589   0.300  1.936  H62 A1J0C 130 
A1J0C H63 H63 H 0 1 N N N N N N 30.530 57.987 44.739 10.454  0.720  3.048  H63 A1J0C 131 
A1J0C H64 H64 H 0 1 N N N N N N 31.193 57.875 43.073 10.993  1.202  1.422  H64 A1J0C 132 
A1J0C H65 H65 H 0 1 N N N N N N 33.677 60.123 44.899 14.001  1.541  3.492  H65 A1J0C 133 
A1J0C H66 H66 H 0 1 N N N N N N 31.106 54.133 40.489 9.905   3.508  -2.056 H66 A1J0C 134 
A1J0C H67 H67 H 0 1 N N N N N N 32.077 55.455 39.757 9.381   2.915  -0.462 H67 A1J0C 135 
A1J0C H68 H68 H 0 1 N N N N N N 29.115 56.906 41.809 8.208   6.389  -0.549 H68 A1J0C 136 
A1J0C H69 H69 H 0 1 N N N N N N 20.687 45.296 47.539 -14.491 -2.866 -1.921 H69 A1J0C 137 
# 
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 
A1J0C C19 C20 DOUB Y N 1   
A1J0C C19 C18 SING Y N 2   
A1J0C C20 C21 SING Y N 3   
A1J0C C18 C17 DOUB Y N 4   
A1J0C C21 C22 DOUB Y N 5   
A1J0C C17 C22 SING Y N 6   
A1J0C C17 C16 SING N N 7   
A1J0C O1  C1  DOUB N N 8   
A1J0C C15 C16 DOUB N E 9   
A1J0C C15 C14 SING N N 10  
A1J0C O7  C23 DOUB N N 11  
A1J0C O13 C46 DOUB N N 12  
A1J0C O4  C5  DOUB N N 13  
A1J0C C14 C13 SING N N 14  
A1J0C O6  C12 DOUB N N 15  
A1J0C C1  O2  SING N N 16  
A1J0C C1  C2  SING N N 17  
A1J0C C13 C12 SING N N 18  
A1J0C C13 N4  SING N N 19  
A1J0C C5  O3  SING N N 20  
A1J0C C5  C4  SING N N 21  
A1J0C C25 C26 DOUB Y N 22  
A1J0C C25 C24 SING Y N 23  
A1J0C C45 C46 SING N N 24  
A1J0C C45 N8  SING N N 25  
A1J0C C23 N4  SING N N 26  
A1J0C C23 C24 SING N N 27  
A1J0C C46 O14 SING N N 28  
A1J0C C12 N3  SING N N 29  
A1J0C C4  C3  SING N N 30  
A1J0C C3  C2  SING N N 31  
A1J0C C26 C27 SING Y N 32  
A1J0C C24 C29 DOUB Y N 33  
A1J0C C2  N1  SING N N 34  
A1J0C N8  C39 SING N N 35  
A1J0C N8  C38 SING N N 36  
A1J0C C39 C40 SING N N 37  
A1J0C N3  C11 SING N N 38  
A1J0C C37 C38 SING N N 39  
A1J0C C37 N7  SING N N 40  
A1J0C C27 C30 SING N N 41  
A1J0C C27 C28 DOUB Y N 42  
A1J0C O5  C6  DOUB N N 43  
A1J0C C29 C28 SING Y N 44  
A1J0C C10 C11 SING N N 45  
A1J0C C10 C9  SING N N 46  
A1J0C N1  C6  SING N N 47  
A1J0C C6  N2  SING N N 48  
A1J0C O9  C36 DOUB N N 49  
A1J0C C36 C35 SING N N 50  
A1J0C C36 O10 SING N N 51  
A1J0C C35 N7  SING N N 52  
A1J0C C30 N5  SING N N 53  
A1J0C C8  C9  SING N N 54  
A1J0C C8  C7  SING N N 55  
A1J0C N7  C34 SING N N 56  
A1J0C C40 N9  SING N N 57  
A1J0C O12 C44 DOUB N N 58  
A1J0C N2  C7  SING N N 59  
A1J0C C43 C44 SING N N 60  
A1J0C C43 N9  SING N N 61  
A1J0C N5  C31 SING N N 62  
A1J0C C44 O11 SING N N 63  
A1J0C C7  C47 SING N N 64  
A1J0C N9  C41 SING N N 65  
A1J0C C34 C33 SING N N 66  
A1J0C C31 O8  DOUB N N 67  
A1J0C C31 C32 SING N N 68  
A1J0C C33 N6  SING N N 69  
A1J0C N6  C32 SING N N 70  
A1J0C N6  C42 SING N N 71  
A1J0C C47 O15 DOUB N N 72  
A1J0C C47 O16 SING N N 73  
A1J0C C41 C42 SING N N 74  
A1J0C C3  H1  SING N N 75  
A1J0C C3  H2  SING N N 76  
A1J0C C8  H3  SING N N 77  
A1J0C C8  H4  SING N N 78  
A1J0C C7  H5  SING N N 79  
A1J0C C10 H7  SING N N 80  
A1J0C C10 H8  SING N N 81  
A1J0C C14 H9  SING N N 82  
A1J0C C14 H10 SING N N 83  
A1J0C C20 H11 SING N N 84  
A1J0C C18 H12 SING N N 85  
A1J0C C22 H13 SING N N 86  
A1J0C C26 H14 SING N N 87  
A1J0C C25 H15 SING N N 88  
A1J0C C16 H16 SING N N 89  
A1J0C C13 H17 SING N N 90  
A1J0C C4  H18 SING N N 91  
A1J0C C4  H19 SING N N 92  
A1J0C O2  H20 SING N N 93  
A1J0C C2  H21 SING N N 94  
A1J0C O3  H22 SING N N 95  
A1J0C N1  H23 SING N N 96  
A1J0C N2  H24 SING N N 97  
A1J0C C9  H25 SING N N 98  
A1J0C C9  H26 SING N N 99  
A1J0C C11 H27 SING N N 100 
A1J0C C11 H28 SING N N 101 
A1J0C N3  H29 SING N N 102 
A1J0C C15 H30 SING N N 103 
A1J0C C19 H31 SING N N 104 
A1J0C C21 H32 SING N N 105 
A1J0C N4  H33 SING N N 106 
A1J0C C28 H34 SING N N 107 
A1J0C C29 H35 SING N N 108 
A1J0C C30 H36 SING N N 109 
A1J0C C30 H37 SING N N 110 
A1J0C N5  H38 SING N N 111 
A1J0C C32 H39 SING N N 112 
A1J0C C32 H40 SING N N 113 
A1J0C C33 H42 SING N N 114 
A1J0C C33 H43 SING N N 115 
A1J0C C34 H44 SING N N 116 
A1J0C C34 H45 SING N N 117 
A1J0C C35 H47 SING N N 118 
A1J0C C35 H48 SING N N 119 
A1J0C O10 H49 SING N N 120 
A1J0C C37 H50 SING N N 121 
A1J0C C37 H51 SING N N 122 
A1J0C C38 H52 SING N N 123 
A1J0C C38 H53 SING N N 124 
A1J0C C39 H55 SING N N 125 
A1J0C C39 H56 SING N N 126 
A1J0C C40 H57 SING N N 127 
A1J0C C40 H58 SING N N 128 
A1J0C C41 H59 SING N N 129 
A1J0C C41 H60 SING N N 130 
A1J0C C42 H61 SING N N 131 
A1J0C C42 H62 SING N N 132 
A1J0C C43 H63 SING N N 133 
A1J0C C43 H64 SING N N 134 
A1J0C O11 H65 SING N N 135 
A1J0C C45 H66 SING N N 136 
A1J0C C45 H67 SING N N 137 
A1J0C O14 H68 SING N N 138 
A1J0C O16 H69 SING N N 139 
# 
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 
A1J0C InChI            InChI                1.06  "InChI=1S/C47H65N9O16/c57-38(28-53-19-21-54(29-40(60)61)23-25-56(31-42(64)65)26-24-55(22-20-53)30-41(62)63)49-27-33-12-14-34(15-13-33)43(66)50-35(11-6-9-32-7-2-1-3-8-32)44(67)48-18-5-4-10-36(45(68)69)51-47(72)52-37(46(70)71)16-17-39(58)59/h1-3,6-9,12-15,35-37H,4-5,10-11,16-31H2,(H,48,67)(H,49,57)(H,50,66)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,68,69)(H,70,71)(H2,51,52,72)/b9-6+/t35-,36-,37-/m0/s1" 
A1J0C InChIKey         InChI                1.06  KQDHLJZGINFOLD-SJGZIRDESA-N                                                                                                                                                                                                                                                                                                                                                                                     
A1J0C SMILES_CANONICAL CACTVS               3.385 "OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](C\C=C\c1ccccc1)NC(=O)c2ccc(CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)cc2)C(O)=O)C(O)=O"                                                                                                                                                                                                                                                                    
A1J0C SMILES           CACTVS               3.385 "OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](CC=Cc1ccccc1)NC(=O)c2ccc(CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)cc2)C(O)=O)C(O)=O"                                                                                                                                                                                                                                                                          
A1J0C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)/C=C/C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)c2ccc(cc2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O"                                                                                                                                                                                                                                                                
A1J0C SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C=CCC(C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)c2ccc(cc2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O"                                                                                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1J0C 
_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        "(2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]phenyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1J0C "Create component" 2026-02-20 PDBE 
A1J0C "Initial release"  2026-03-04 RCSB 
# 
