data_A1D74
# 
_chem_comp.id                                    A1D74 
_chem_comp.name                                  "(2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexacosanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C60 H109 N O16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        1100.505 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D74 
_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        8ZB1 
_chem_comp.pdbx_subcomponent_list                "7PO A1D5V" 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D74 C10  C1   C 0 1 N N N N N N 134.890 160.925 145.748 21.024  -1.542 0.379  C10 7PO   1   
A1D74 C13  C2   C 0 1 N N N N N N 133.657 163.910 143.571 17.426  -0.644 -0.655 C13 7PO   2   
A1D74 C15  C3   C 0 1 N N N N N N 132.006 165.516 142.513 15.139  0.332  -0.906 C15 7PO   3   
A1D74 C17  C4   C 0 1 N N N N N N 130.060 165.184 140.921 12.853  1.307  -1.156 C17 7PO   4   
A1D74 C20  C5   C 0 1 N N N N N N 128.851 166.047 138.611 9.592   3.336  -0.875 C20 7PO   5   
A1D74 C21  C6   C 0 1 N N N N N N 129.120 165.671 137.157 8.280   3.258  -1.658 C21 7PO   6   
A1D74 C22  C7   C 0 1 N N N N N N 128.091 166.274 136.203 7.306   4.312  -1.126 C22 7PO   7   
A1D74 C24  C8   C 0 1 N N N N N N 128.035 167.172 133.830 5.020   5.287  -1.377 C24 7PO   8   
A1D74 C26  C9   C 0 1 N N N N N N 128.420 167.938 131.441 2.748   6.247  -1.636 C26 7PO   9   
A1D74 C01  C10  C 0 1 N N N N N N 140.296 155.211 152.123 31.144  -6.498 0.850  C01 7PO   10  
A1D74 C02  C11  C 0 1 N N N N N N 139.891 154.719 150.734 30.170  -5.444 1.382  C02 7PO   11  
A1D74 C03  C12  C 0 1 N N N N N N 138.489 155.178 150.345 28.858  -5.522 0.599  C03 7PO   12  
A1D74 C04  C13  C 0 1 N N N N N N 138.431 155.709 148.914 27.884  -4.469 1.131  C04 7PO   13  
A1D74 C05  C14  C 0 1 N N N N N N 137.572 156.966 148.796 26.571  -4.546 0.349  C05 7PO   14  
A1D74 C06  C15  C 0 1 N N N N N N 137.454 157.453 147.353 25.597  -3.493 0.880  C06 7PO   15  
A1D74 C07  C16  C 0 1 N N N N N N 136.114 158.133 147.079 24.285  -3.571 0.098  C07 7PO   16  
A1D74 C08  C17  C 0 1 N N N N N N 136.013 158.654 145.649 23.311  -2.517 0.629  C08 7PO   17  
A1D74 C09  C18  C 0 1 N N N N N N 136.203 160.166 145.570 21.999  -2.595 -0.153 C09 7PO   18  
A1D74 C11  C19  C 0 1 N N N N N N 134.497 161.703 144.494 19.712  -1.620 -0.404 C11 7PO   19  
A1D74 C12  C20  C 0 1 N N N N N N 133.903 163.071 144.823 18.738  -0.566 0.128  C12 7PO   20  
A1D74 C14  C21  C 0 1 N N N N N N 132.642 165.024 143.811 16.452  0.409  -0.123 C14 7PO   21  
A1D74 C16  C22  C 0 1 N N N N N N 130.568 165.027 142.352 14.165  1.385  -0.374 C16 7PO   22  
A1D74 C18  C23  C 0 1 N N N N N N 128.607 164.741 140.770 11.879  2.361  -0.625 C18 7PO   23  
A1D74 C19  C24  C 0 1 N N N N N N 128.078 164.962 139.356 10.566  2.283  -1.407 C19 7PO   24  
A1D74 C23  C25  C 0 1 N N N N N N 128.436 166.010 134.738 5.994   4.234  -1.909 C23 7PO   25  
A1D74 C25  C26  C 0 1 N N N N N N 129.063 167.432 132.731 3.707   5.210  -2.160 C25 7PO   26  
A1D74 O27  O1   O 0 1 N N N N N N 127.354 168.455 131.475 3.081   6.977  -0.726 O28 7PO   27  
A1D74 C46  C41  C 0 1 N N S N N N 129.369 176.837 119.176 -10.183 -1.459 0.403  CAQ A1D5V 28  
A1D74 C59  C48  C 0 1 N N R N N N 128.993 177.715 117.983 -11.626 -1.753 -0.013 CAR A1D5V 29  
A1D74 C43  C38  C 0 1 N N S N N N 131.534 175.768 119.959 -7.787  -1.761 -0.238 CAS A1D5V 30  
A1D74 C45  C40  C 0 1 N N N N N N 130.841 177.054 119.518 -9.223  -2.202 -0.529 CAT A1D5V 31  
A1D74 C60  C49  C 0 1 N N R N N N 128.686 179.129 118.471 -12.494 -0.523 0.256  CAU A1D5V 32  
A1D74 C42  C37  C 0 1 N N N N N N 131.209 175.490 121.426 -7.591  -0.319 -0.711 CAV A1D5V 33  
A1D74 C61  C50  C 0 1 N N N N N N 128.022 179.924 117.349 -12.308 -0.073 1.706  CAW A1D5V 34  
A1D74 C40  C36  C 0 1 N N R N N N 131.657 174.096 121.859 -6.196  0.164  -0.309 CAX A1D5V 35  
A1D74 C44  C39  C 0 1 N N N N N N 133.044 175.922 119.793 -6.812  -2.678 -0.980 CAY A1D5V 36  
A1D74 C39  C35  C 0 1 N N N N N N 131.304 173.879 123.329 -5.953  1.559  -0.888 CAZ A1D5V 37  
A1D74 C65  C54  C 0 1 N N N N N N 127.744 179.060 119.672 -12.079 0.609  -0.686 CBA A1D5V 38  
A1D74 C62  C51  C 0 1 N N N N N N 127.410 181.230 117.850 -12.828 -1.161 2.648  CBB A1D5V 39  
A1D74 C38  C34  C 0 1 N N N N N N 131.274 172.397 123.703 -4.515  1.991  -0.593 CBC A1D5V 40  
A1D74 C37  C33  C 0 1 N N N N N N 130.559 172.148 125.029 -4.272  3.386  -1.172 CBD A1D5V 41  
A1D74 C63  C52  C 0 1 N N N N N N 127.585 182.374 116.850 -12.778 -0.654 4.090  CBE A1D5V 42  
A1D74 C36  C32  C 0 1 N N N N N N 130.210 170.676 125.230 -2.834  3.817  -0.877 CBF A1D5V 43  
A1D74 C34  C31  C 0 1 N N R N N N 129.541 170.420 126.579 -2.591  5.213  -1.456 CBG A1D5V 44  
A1D74 C48  C42  C 0 1 N N N N N N 129.505 175.150 117.544 -9.587  -0.976 2.659  CBH A1D5V 45  
A1D74 C67  C55  C 0 1 N N N N N N 129.697 178.098 115.777 -12.687 -2.837 -1.850 CBI A1D5V 46  
A1D74 C33  C30  C 0 1 N N N N N N 128.996 168.994 126.615 -1.120  5.593  -1.271 CBJ A1D5V 47  
A1D74 C49  C43  C 0 1 N N N N N N 128.428 174.717 116.551 -9.477  -1.332 4.119  CBK A1D5V 48  
A1D74 C69  C56  C 0 1 N N N N N N 130.059 179.475 115.217 -12.860 -3.117 -3.321 CBL A1D5V 49  
A1D74 C31  C29  C 0 1 N N S N N N 129.519 168.203 127.811 -0.849  6.932  -1.959 CBM A1D5V 50  
A1D74 C64  C53  C 0 1 N N N N N N 127.530 183.744 117.521 -13.178 -1.783 5.042  CBN A1D5V 51  
A1D74 C50  C44  C 0 1 N N R N N N 128.826 173.466 115.767 -8.910  -0.141 4.894  CBO A1D5V 52  
A1D74 C70  C57  C 0 1 N N R N N N 130.078 179.493 113.690 -13.999 -4.120 -3.519 CBP A1D5V 53  
A1D74 C29  C27  C 0 1 N N S N N N 128.502 168.268 128.948 0.587   7.373  -1.669 CBQ A1D5V 54  
A1D74 C54  C46  C 0 1 N N N N N N 128.614 172.230 116.637 -8.916  -0.457 6.391  CBR A1D5V 55  
A1D74 C74  C59  C 0 1 N N N N N N 129.605 180.858 113.193 -14.283 -4.279 -5.014 CBS A1D5V 56  
A1D74 C30  C28  C 0 1 N N N N N N 128.044 169.712 129.141 0.858   8.712  -2.357 CBT A1D5V 57  
A1D74 C51  C45  C 0 1 N N N N N N 127.964 173.359 114.511 -7.498  0.126  4.442  CBU A1D5V 58  
A1D74 C71  C58  C 0 1 N N N N N N 131.500 179.236 113.196 -13.601 -5.452 -2.938 CBV A1D5V 59  
A1D74 C55  C47  C 0 1 N N N N N N 129.878 171.380 116.759 -8.473  0.760  7.162  CBW A1D5V 60  
A1D74 C75  C60  C 0 1 N N N N N N 130.558 181.981 113.596 -15.483 -5.171 -5.204 CBX A1D5V 61  
A1D74 N28  N1   N 0 1 N N N N N N 129.114 167.787 130.175 1.520   6.364  -2.178 NAP A1D5V 62  
A1D74 O47  O5   O 0 1 N N N N N N 129.152 175.491 118.856 -9.972  -1.904 1.769  OAA A1D5V 63  
A1D74 O66  O11  O 0 1 N N N N N N 130.064 177.756 117.084 -11.666 -2.075 -1.428 OAB A1D5V 64  
A1D74 O41  O4   O 0 1 N N N N N N 131.007 173.135 121.078 -6.102  0.217  1.116  OAC A1D5V 65  
A1D74 O35  O3   O 0 1 N N N N N N 128.488 171.326 126.756 -3.417  6.161  -0.777 OAD A1D5V 66  
A1D74 O58  O10  O 0 1 N N N N N N 130.640 175.198 117.203 -9.329  0.145  2.290  OAE A1D5V 67  
A1D74 O68  O12  O 0 1 N N N N N N 129.107 177.322 115.104 -13.468 -3.298 -1.052 OAF A1D5V 68  
A1D74 O32  O2   O 0 1 N N N N N N 129.717 166.870 127.439 -1.028  6.787  -3.369 OAG A1D5V 69  
A1D74 O52  O6   O 0 1 N N N N N N 127.101 172.447 114.417 -6.797  1.132  4.988  OAH A1D5V 70  
A1D74 O73  O14  O 0 1 N N N N N N 132.429 180.022 113.517 -14.450 -6.490 -2.998 OAI A1D5V 71  
A1D74 O53  O7   O 0 1 N N N N N N 128.116 174.181 113.569 -6.996  -0.566 3.587  OAJ A1D5V 72  
A1D74 O72  O13  O 0 1 N N N N N N 131.743 178.239 112.467 -12.518 -5.586 -2.420 OAK A1D5V 73  
A1D74 O57  O9   O 0 1 N N N N N N 129.948 170.268 116.172 -8.183  1.775  6.575  OAL A1D5V 74  
A1D74 O76  O15  O 0 1 N N N N N N 131.169 181.924 114.695 -15.920 -5.454 -6.442 OAM A1D5V 75  
A1D74 O56  O8   O 0 1 N N N N N N 130.849 171.791 117.447 -8.401  0.715  8.502  OAN A1D5V 76  
A1D74 O77  O16  O 0 1 N N N N N N 130.732 182.963 112.829 -16.052 -5.632 -4.243 OAO A1D5V 77  
A1D74 H1   H1   H 0 1 N N N N N N 135.000 161.632 146.583 20.829  -1.728 1.435  H1  7PO   78  
A1D74 H2   H2   H 0 1 N N N N N N 134.093 160.204 145.981 21.461  -0.550 0.259  H2  7PO   79  
A1D74 H3   H3   H 0 1 N N N N N N 133.279 163.253 142.773 17.621  -0.458 -1.711 H3  7PO   80  
A1D74 H4   H4   H 0 1 N N N N N N 134.609 164.361 143.255 16.989  -1.636 -0.535 H4  7PO   81  
A1D74 H5   H5   H 0 1 N N N N N N 132.602 165.148 141.665 15.335  0.518  -1.962 H5  7PO   82  
A1D74 H6   H6   H 0 1 N N N N N N 132.008 166.616 142.513 14.703  -0.660 -0.786 H6  7PO   83  
A1D74 H7   H7   H 0 1 N N N N N N 130.687 164.574 140.254 13.048  1.493  -2.213 H7  7PO   84  
A1D74 H8   H8   H 0 1 N N N N N N 130.139 166.242 140.632 12.417  0.315  -1.037 H8  7PO   85  
A1D74 H9   H9   H 0 1 N N N N N N 129.813 166.208 139.119 10.029  4.328  -0.995 H9  7PO   86  
A1D74 H10  H10  H 0 1 N N N N N N 128.265 166.978 138.633 9.397   3.150  0.181  H10 7PO   87  
A1D74 H11  H11  H 0 1 N N N N N N 129.090 164.575 137.063 8.475   3.444  -2.714 H11 7PO   88  
A1D74 H12  H12  H 0 1 N N N N N N 130.119 166.036 136.876 7.844   2.267  -1.538 H12 7PO   89  
A1D74 H13  H13  H 0 1 N N N N N N 128.051 167.361 136.367 7.111   4.126  -0.070 H13 7PO   90  
A1D74 H14  H14  H 0 1 N N N N N N 127.107 165.834 136.420 7.742   5.303  -1.246 H14 7PO   91  
A1D74 H15  H15  H 0 1 N N N N N N 127.934 168.080 134.442 4.824   5.101  -0.321 H15 7PO   92  
A1D74 H16  H16  H 0 1 N N N N N N 127.068 166.937 133.361 5.456   6.279  -1.497 H16 7PO   93  
A1D74 H17  H17  H 0 1 N N N N N N 141.310 154.856 152.357 30.708  -7.489 0.970  H17 7PO   94  
A1D74 H18  H18  H 0 1 N N N N N N 140.279 156.311 152.142 31.339  -6.312 -0.206 H18 7PO   95  
A1D74 H19  H19  H 0 1 N N N N N N 139.589 154.821 152.870 32.079  -6.442 1.408  H19 7PO   96  
A1D74 H20  H20  H 0 1 N N N N N N 139.919 153.619 150.726 29.975  -5.630 2.438  H20 7PO   97  
A1D74 H21  H21  H 0 1 N N N N N N 140.608 155.109 149.997 30.606  -4.453 1.262  H21 7PO   98  
A1D74 H22  H22  H 0 1 N N N N N N 138.175 155.977 151.032 29.053  -5.336 -0.457 H22 7PO   99  
A1D74 H23  H23  H 0 1 N N N N N N 137.800 154.325 150.434 28.421  -6.514 0.719  H23 7PO   100 
A1D74 H24  H24  H 0 1 N N N N N N 138.007 154.929 148.264 27.688  -4.655 2.187  H24 7PO   101 
A1D74 H25  H25  H 0 1 N N N N N N 139.453 155.947 148.583 28.320  -3.477 1.011  H25 7PO   102 
A1D74 H26  H26  H 0 1 N N N N N N 138.026 157.763 149.403 26.767  -4.360 -0.708 H26 7PO   103 
A1D74 H27  H27  H 0 1 N N N N N N 136.565 156.743 149.178 26.135  -5.538 0.468  H27 7PO   104 
A1D74 H28  H28  H 0 1 N N N N N N 137.557 156.590 146.679 25.402  -3.679 1.936  H28 7PO   105 
A1D74 H29  H29  H 0 1 N N N N N N 138.263 158.172 147.155 26.034  -2.501 0.761  H29 7PO   106 
A1D74 H30  H30  H 0 1 N N N N N N 135.998 158.979 147.773 24.480  -3.385 -0.958 H30 7PO   107 
A1D74 H31  H31  H 0 1 N N N N N N 135.307 157.406 147.249 23.849  -4.562 0.217  H31 7PO   108 
A1D74 H32  H32  H 0 1 N N N N N N 135.020 158.401 145.249 23.116  -2.704 1.686  H32 7PO   109 
A1D74 H33  H33  H 0 1 N N N N N N 136.789 158.167 145.039 23.747  -1.526 0.510  H33 7PO   110 
A1D74 H34  H34  H 0 1 N N N N N N 136.901 160.477 146.361 21.562  -3.587 -0.033 H34 7PO   111 
A1D74 H35  H35  H 0 1 N N N N N N 136.627 160.418 144.587 22.194  -2.409 -1.209 H35 7PO   112 
A1D74 H36  H36  H 0 1 N N N N N N 133.751 161.119 143.934 19.907  -1.434 -1.460 H36 7PO   113 
A1D74 H37  H37  H 0 1 N N N N N N 135.393 161.847 143.872 19.276  -2.611 -0.284 H37 7PO   114 
A1D74 H38  H38  H 0 1 N N N N N N 134.601 163.611 145.480 19.174  0.425  0.008  H38 7PO   115 
A1D74 H39  H39  H 0 1 N N N N N N 132.946 162.925 145.345 18.543  -0.752 1.184  H39 7PO   116 
A1D74 H40  H40  H 0 1 N N N N N N 133.152 165.869 144.298 16.257  0.223  0.933  H40 7PO   117 
A1D74 H41  H41  H 0 1 N N N N N N 131.849 164.644 144.472 16.888  1.401  -0.243 H41 7PO   118 
A1D74 H42  H42  H 0 1 N N N N N N 129.919 165.608 143.024 13.970  1.199  0.682  H42 7PO   119 
A1D74 H43  H43  H 0 1 N N N N N N 130.523 163.963 142.629 14.601  2.377  -0.493 H43 7PO   120 
A1D74 H44  H44  H 0 1 N N N N N N 127.987 165.316 141.474 11.684  2.174  0.432  H44 7PO   121 
A1D74 H45  H45  H 0 1 N N N N N N 128.537 163.670 141.010 12.315  3.352  -0.744 H45 7PO   122 
A1D74 H46  H46  H 0 1 N N N N N N 127.021 165.259 139.416 10.130  1.291  -1.288 H46 7PO   123 
A1D74 H47  H47  H 0 1 N N N N N N 128.162 164.019 138.795 10.762  2.469  -2.463 H47 7PO   124 
A1D74 H48  H48  H 0 1 N N N N N N 127.907 165.104 134.408 6.189   4.420  -2.965 H48 7PO   125 
A1D74 H49  H49  H 0 1 N N N N N N 129.521 165.853 134.653 5.557   3.242  -1.789 H49 7PO   126 
A1D74 H50  H50  H 0 1 N N N N N N 129.595 166.494 132.516 3.902   5.396  -3.216 H50 7PO   127 
A1D74 H51  H51  H 0 1 N N N N N N 129.779 168.187 133.088 3.271   4.218  -2.040 H51 7PO   128 
A1D74 H77  H77  H 0 1 N N N N N N 128.757 177.133 120.041 -9.997  -0.388 0.337  H1  A1D5V 129 
A1D74 H83  H83  H 0 1 N N N N N N 128.095 177.300 117.502 -12.005 -2.598 0.563  H2  A1D5V 130 
A1D74 H71  H71  H 0 1 N N N N N N 131.181 174.930 119.340 -7.598  -1.821 0.833  H3  A1D5V 131 
A1D74 H75  H75  H 0 1 N N N N N N 131.356 177.445 118.628 -9.313  -3.276 -0.364 H4  A1D5V 132 
A1D74 H76  H76  H 0 1 N N N N N N 130.909 177.789 120.334 -9.471  -1.972 -1.565 H5  A1D5V 133 
A1D74 H84  H84  H 0 1 N N N N N N 129.622 179.625 118.768 -13.541 -0.772 0.084  H6  A1D5V 134 
A1D74 H69  H69  H 0 1 N N N N N N 131.721 176.237 122.050 -7.692  -0.275 -1.795 H7  A1D5V 135 
A1D74 H70  H70  H 0 1 N N N N N N 130.122 175.574 121.571 -8.343  0.320  -0.249 H8  A1D5V 136 
A1D74 H85  H85  H 0 1 N N N N N N 127.227 179.309 116.902 -11.249 0.099  1.900  H9  A1D5V 137 
A1D74 H86  H86  H 0 1 N N N N N N 128.778 180.158 116.585 -12.863 0.849  1.875  H10 A1D5V 138 
A1D74 H68  H68  H 0 1 N N N N N N 132.748 174.020 121.740 -5.446  -0.526 -0.697 H11 A1D5V 139 
A1D74 H72  H72  H 0 1 N N N N N N 133.545 174.995 120.111 -6.938  -2.548 -2.055 H12 A1D5V 140 
A1D74 H73  H73  H 0 1 N N N N N N 133.278 176.122 118.737 -5.789  -2.422 -0.701 H13 A1D5V 141 
A1D74 H74  H74  H 0 1 N N N N N N 133.397 176.760 120.412 -7.013  -3.715 -0.713 H14 A1D5V 142 
A1D74 H66  H66  H 0 1 N N N N N N 132.055 174.387 123.952 -6.111  1.538  -1.966 H15 A1D5V 143 
A1D74 H67  H67  H 0 1 N N N N N N 130.312 174.313 123.523 -6.645  2.267  -0.433 H16 A1D5V 144 
A1D74 H94  H94  H 0 1 N N N N N N 128.222 178.487 120.481 -12.460 0.407  -1.687 H17 A1D5V 145 
A1D74 H95  H95  H 0 1 N N N N N N 127.524 180.079 120.024 -12.490 1.552  -0.325 H18 A1D5V 146 
A1D74 H96  H96  H 0 1 N N N N N N 126.808 178.564 119.375 -10.991 0.676  -0.717 H19 A1D5V 147 
A1D74 H87  H87  H 0 1 N N N N N N 127.897 181.509 118.796 -13.857 -1.408 2.385  H20 A1D5V 148 
A1D74 H88  H88  H 0 1 N N N N N N 126.335 181.073 118.024 -12.205 -2.051 2.554  H21 A1D5V 149 
A1D74 H64  H64  H 0 1 N N N N N N 130.751 171.843 122.910 -4.356  2.012  0.485  H22 A1D5V 150 
A1D74 H65  H65  H 0 1 N N N N N N 132.308 172.032 123.785 -3.822  1.283  -1.048 H23 A1D5V 151 
A1D74 H62  H62  H 0 1 N N N N N N 131.215 172.472 125.851 -4.430  3.364  -2.250 H24 A1D5V 152 
A1D74 H63  H63  H 0 1 N N N N N N 129.630 172.738 125.047 -4.964  4.094  -0.717 H25 A1D5V 153 
A1D74 H89  H89  H 0 1 N N N N N N 126.782 182.315 116.101 -11.767 -0.322 4.324  H26 A1D5V 154 
A1D74 H90  H90  H 0 1 N N N N N N 128.560 182.263 116.352 -13.470 0.181  4.206  H27 A1D5V 155 
A1D74 H60  H60  H 0 1 N N N N N N 129.524 170.362 124.429 -2.675  3.839  0.201  H28 A1D5V 156 
A1D74 H61  H61  H 0 1 N N N N N N 131.134 170.082 125.175 -2.141  3.109  -1.332 H29 A1D5V 157 
A1D74 H59  H59  H 0 1 N N N N N N 130.291 170.535 127.376 -2.835  5.212  -2.518 H30 A1D5V 158 
A1D74 H57  H57  H 0 1 N N N N N N 127.898 169.036 126.672 -0.899  5.679  -0.207 H31 A1D5V 159 
A1D74 H58  H58  H 0 1 N N N N N N 129.296 168.478 125.691 -0.488  4.823  -1.712 H32 A1D5V 160 
A1D74 H78  H78  H 0 1 N N N N N N 128.252 175.538 115.840 -10.465 -1.582 4.508  H33 A1D5V 161 
A1D74 H79  H79  H 0 1 N N N N N N 127.501 174.507 117.105 -8.815  -2.190 4.235  H34 A1D5V 162 
A1D74 H97  H97  H 0 1 N N N N N N 131.056 179.756 115.587 -13.098 -2.190 -3.842 H35 A1D5V 163 
A1D74 H98  H98  H 0 1 N N N N N N 129.317 180.207 115.570 -11.936 -3.533 -3.723 H36 A1D5V 164 
A1D74 H56  H56  H 0 1 N N N N N N 130.462 168.655 128.151 -1.543  7.682  -1.580 H37 A1D5V 165 
A1D74 H91  H91  H 0 1 N N N N N N 127.660 184.530 116.762 -14.219 -2.054 4.868  H38 A1D5V 166 
A1D74 H92  H92  H 0 1 N N N N N N 126.556 183.871 118.016 -12.542 -2.650 4.865  H39 A1D5V 167 
A1D74 H93  H93  H 0 1 N N N N N N 128.334 183.819 118.268 -13.057 -1.449 6.073  H40 A1D5V 168 
A1D74 H80  H80  H 0 1 N N N N N N 129.886 173.535 115.480 -9.525  0.740  4.706  H41 A1D5V 169 
A1D74 H99  H99  H 0 1 N N N N N N 129.408 178.710 113.305 -14.894 -3.757 -3.015 H42 A1D5V 170 
A1D74 H52  H52  H 0 1 N N N N N N 127.632 167.646 128.690 0.723   7.483  -0.593 H43 A1D5V 171 
A1D74 H81  H81  H 0 1 N N N N N N 128.308 172.554 117.643 -9.923  -0.737 6.700  H44 A1D5V 172 
A1D74 H82  H82  H 0 1 N N N N N N 127.817 171.616 116.191 -8.232  -1.282 6.590  H45 A1D5V 173 
A1D74 H100 H100 H 0 0 N N N N N N 128.612 181.066 113.619 -14.484 -3.302 -5.452 H46 A1D5V 174 
A1D74 H101 H101 H 0 0 N N N N N N 129.534 180.830 112.096 -13.418 -4.726 -5.503 H47 A1D5V 175 
A1D74 H53  H53  H 0 1 N N N N N N 127.311 169.758 129.960 0.164   9.462  -1.979 H48 A1D5V 176 
A1D74 H54  H54  H 0 1 N N N N N N 128.911 170.342 129.389 1.881   9.026  -2.151 H49 A1D5V 177 
A1D74 H55  H55  H 0 1 N N N N N N 127.580 170.076 128.213 0.722   8.601  -3.433 H50 A1D5V 178 
A1D74 H102 H102 H 0 0 N N N N N N 130.014 167.352 130.147 1.253   5.780  -2.906 H52 A1D5V 179 
A1D74 H105 H105 H 0 0 N N N N N N 131.285 172.267 121.347 -6.741  0.813  1.530  H54 A1D5V 180 
A1D74 H104 H104 H 0 0 N N N N N N 128.071 171.168 127.595 -3.254  6.214  0.174  H55 A1D5V 181 
A1D74 H103 H103 H 0 0 N N N N N N 130.043 166.378 128.184 -0.441  6.134  -3.775 H56 A1D5V 182 
A1D74 H106 H106 H 0 0 N N N N N N 126.654 172.518 113.582 -5.895  1.265  4.665  H57 A1D5V 183 
A1D74 H108 H108 H 0 0 N N N N N N 133.244 179.724 113.131 -14.151 -7.325 -2.612 H58 A1D5V 184 
A1D74 H109 H109 H 0 0 N N N N N N 131.717 182.694 114.793 -16.693 -6.030 -6.513 H59 A1D5V 185 
A1D74 H107 H107 H 0 0 N N N N N N 131.550 171.150 117.421 -8.112  1.520  8.953  H60 A1D5V 186 
# 
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 
A1D74 O72 C71  DOUB N N 1   
A1D74 O77 C75  DOUB N N 2   
A1D74 C74 C75  SING N N 3   
A1D74 C74 C70  SING N N 4   
A1D74 C71 O73  SING N N 5   
A1D74 C71 C70  SING N N 6   
A1D74 O53 C51  DOUB N N 7   
A1D74 C75 O76  SING N N 8   
A1D74 C70 C69  SING N N 9   
A1D74 O52 C51  SING N N 10  
A1D74 C51 C50  SING N N 11  
A1D74 O68 C67  DOUB N N 12  
A1D74 C69 C67  SING N N 13  
A1D74 C50 C49  SING N N 14  
A1D74 C50 C54  SING N N 15  
A1D74 C67 O66  SING N N 16  
A1D74 O57 C55  DOUB N N 17  
A1D74 C49 C48  SING N N 18  
A1D74 C54 C55  SING N N 19  
A1D74 C55 O56  SING N N 20  
A1D74 C63 C64  SING N N 21  
A1D74 C63 C62  SING N N 22  
A1D74 O66 C59  SING N N 23  
A1D74 O58 C48  DOUB N N 24  
A1D74 C61 C62  SING N N 25  
A1D74 C61 C60  SING N N 26  
A1D74 C48 O47  SING N N 27  
A1D74 C59 C60  SING N N 28  
A1D74 C59 C46  SING N N 29  
A1D74 C60 C65  SING N N 30  
A1D74 O47 C46  SING N N 31  
A1D74 C46 C45  SING N N 32  
A1D74 C45 C43  SING N N 33  
A1D74 C44 C43  SING N N 34  
A1D74 C43 C42  SING N N 35  
A1D74 O41 C40  SING N N 36  
A1D74 C42 C40  SING N N 37  
A1D74 C40 C39  SING N N 38  
A1D74 C39 C38  SING N N 39  
A1D74 C38 C37  SING N N 40  
A1D74 C37 C36  SING N N 41  
A1D74 C36 C34  SING N N 42  
A1D74 C34 C33  SING N N 43  
A1D74 C34 O35  SING N N 44  
A1D74 C33 C31  SING N N 45  
A1D74 O32 C31  SING N N 46  
A1D74 C31 C29  SING N N 47  
A1D74 C29 C30  SING N N 48  
A1D74 C29 N28  SING N N 49  
A1D74 N28 C26  SING N N 50  
A1D74 C26 O27  DOUB N N 51  
A1D74 C26 C25  SING N N 52  
A1D74 C25 C24  SING N N 53  
A1D74 C24 C23  SING N N 54  
A1D74 C23 C22  SING N N 55  
A1D74 C22 C21  SING N N 56  
A1D74 C21 C20  SING N N 57  
A1D74 C20 C19  SING N N 58  
A1D74 C19 C18  SING N N 59  
A1D74 C18 C17  SING N N 60  
A1D74 C17 C16  SING N N 61  
A1D74 C16 C15  SING N N 62  
A1D74 C15 C14  SING N N 63  
A1D74 C13 C14  SING N N 64  
A1D74 C13 C12  SING N N 65  
A1D74 C11 C12  SING N N 66  
A1D74 C11 C10  SING N N 67  
A1D74 C09 C08  SING N N 68  
A1D74 C09 C10  SING N N 69  
A1D74 C08 C07  SING N N 70  
A1D74 C07 C06  SING N N 71  
A1D74 C06 C05  SING N N 72  
A1D74 C05 C04  SING N N 73  
A1D74 C04 C03  SING N N 74  
A1D74 C03 C02  SING N N 75  
A1D74 C02 C01  SING N N 76  
A1D74 C10 H1   SING N N 77  
A1D74 C10 H2   SING N N 78  
A1D74 C13 H3   SING N N 79  
A1D74 C13 H4   SING N N 80  
A1D74 C15 H5   SING N N 81  
A1D74 C15 H6   SING N N 82  
A1D74 C17 H7   SING N N 83  
A1D74 C17 H8   SING N N 84  
A1D74 C20 H9   SING N N 85  
A1D74 C20 H10  SING N N 86  
A1D74 C21 H11  SING N N 87  
A1D74 C21 H12  SING N N 88  
A1D74 C22 H13  SING N N 89  
A1D74 C22 H14  SING N N 90  
A1D74 C24 H15  SING N N 91  
A1D74 C24 H16  SING N N 92  
A1D74 C01 H17  SING N N 93  
A1D74 C01 H18  SING N N 94  
A1D74 C01 H19  SING N N 95  
A1D74 C02 H20  SING N N 96  
A1D74 C02 H21  SING N N 97  
A1D74 C03 H22  SING N N 98  
A1D74 C03 H23  SING N N 99  
A1D74 C04 H24  SING N N 100 
A1D74 C04 H25  SING N N 101 
A1D74 C05 H26  SING N N 102 
A1D74 C05 H27  SING N N 103 
A1D74 C06 H28  SING N N 104 
A1D74 C06 H29  SING N N 105 
A1D74 C07 H30  SING N N 106 
A1D74 C07 H31  SING N N 107 
A1D74 C08 H32  SING N N 108 
A1D74 C08 H33  SING N N 109 
A1D74 C09 H34  SING N N 110 
A1D74 C09 H35  SING N N 111 
A1D74 C11 H36  SING N N 112 
A1D74 C11 H37  SING N N 113 
A1D74 C12 H38  SING N N 114 
A1D74 C12 H39  SING N N 115 
A1D74 C14 H40  SING N N 116 
A1D74 C14 H41  SING N N 117 
A1D74 C16 H42  SING N N 118 
A1D74 C16 H43  SING N N 119 
A1D74 C18 H44  SING N N 120 
A1D74 C18 H45  SING N N 121 
A1D74 C19 H46  SING N N 122 
A1D74 C19 H47  SING N N 123 
A1D74 C23 H48  SING N N 124 
A1D74 C23 H49  SING N N 125 
A1D74 C25 H50  SING N N 126 
A1D74 C25 H51  SING N N 127 
A1D74 C29 H52  SING N N 128 
A1D74 C30 H53  SING N N 129 
A1D74 C30 H54  SING N N 130 
A1D74 C30 H55  SING N N 131 
A1D74 C31 H56  SING N N 132 
A1D74 C33 H57  SING N N 133 
A1D74 C33 H58  SING N N 134 
A1D74 C34 H59  SING N N 135 
A1D74 C36 H60  SING N N 136 
A1D74 C36 H61  SING N N 137 
A1D74 C37 H62  SING N N 138 
A1D74 C37 H63  SING N N 139 
A1D74 C38 H64  SING N N 140 
A1D74 C38 H65  SING N N 141 
A1D74 C39 H66  SING N N 142 
A1D74 C39 H67  SING N N 143 
A1D74 C40 H68  SING N N 144 
A1D74 C42 H69  SING N N 145 
A1D74 C42 H70  SING N N 146 
A1D74 C43 H71  SING N N 147 
A1D74 C44 H72  SING N N 148 
A1D74 C44 H73  SING N N 149 
A1D74 C44 H74  SING N N 150 
A1D74 C45 H75  SING N N 151 
A1D74 C45 H76  SING N N 152 
A1D74 C46 H77  SING N N 153 
A1D74 C49 H78  SING N N 154 
A1D74 C49 H79  SING N N 155 
A1D74 C50 H80  SING N N 156 
A1D74 C54 H81  SING N N 157 
A1D74 C54 H82  SING N N 158 
A1D74 C59 H83  SING N N 159 
A1D74 C60 H84  SING N N 160 
A1D74 C61 H85  SING N N 161 
A1D74 C61 H86  SING N N 162 
A1D74 C62 H87  SING N N 163 
A1D74 C62 H88  SING N N 164 
A1D74 C63 H89  SING N N 165 
A1D74 C63 H90  SING N N 166 
A1D74 C64 H91  SING N N 167 
A1D74 C64 H92  SING N N 168 
A1D74 C64 H93  SING N N 169 
A1D74 C65 H94  SING N N 170 
A1D74 C65 H95  SING N N 171 
A1D74 C65 H96  SING N N 172 
A1D74 C69 H97  SING N N 173 
A1D74 C69 H98  SING N N 174 
A1D74 C70 H99  SING N N 175 
A1D74 C74 H100 SING N N 176 
A1D74 C74 H101 SING N N 177 
A1D74 N28 H102 SING N N 178 
A1D74 O32 H103 SING N N 179 
A1D74 O35 H104 SING N N 180 
A1D74 O41 H105 SING N N 181 
A1D74 O52 H106 SING N N 182 
A1D74 O56 H107 SING N N 183 
A1D74 O73 H108 SING N N 184 
A1D74 O76 H109 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 
A1D74 InChI            InChI                1.06  "InChI=1S/C60H109NO16/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36-53(65)61-46(5)51(64)43-50(63)35-32-31-34-49(62)37-44(3)38-52(76-56(70)41-47(59(72)73)39-54(66)67)58(45(4)33-9-7-2)77-57(71)42-48(60(74)75)40-55(68)69/h44-52,58,62-64H,6-43H2,1-5H3,(H,61,65)(H,66,67)(H,68,69)(H,72,73)(H,74,75)/t44-,45+,46-,47+,48+,49+,50+,51-,52-,58+/m0/s1" 
A1D74 InChIKey         InChI                1.06  SQAICXZBHATPGC-QYGMVJDMSA-N                                                                                                                                                                                                                                                                                                                                                      
A1D74 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@@H](O)C[C@H](O)CCCC[C@@H](O)C[C@H](C)C[C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C)CCCC"                                                                                                                                                                                                            
A1D74 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](C)[CH](O)C[CH](O)CCCC[CH](O)C[CH](C)C[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](C)CCCC"                                                                                                                                                                                                                           
A1D74 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](C[C@@H](CCCC[C@H](C[C@H](C)C[C@@H]([C@@H]([C@H](C)CCCC)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)O)O)O"                                                                                                                                                                                                           
A1D74 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)C(CC(CCCCC(CC(C)CC(C(C(C)CCCC)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O)O)O)O"                                                                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1D74 
_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~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexacosanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic 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 
A1D74 "Create component" 2024-04-29 PDBC 
A1D74 "Initial release"  2024-11-27 RCSB 
# 
