data_A1AN7
# 
_chem_comp.id                                    A1AN7 
_chem_comp.name                                  "(7S,10aR)-1-methyl-4-{4-[(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,10,15-tetraoxo-2-oxa-7,11,14-triaza-1lambda~5~-phosphahexadecan-16-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,10-trioxo-2-oxa-7,11-diaza-1lambda~5~-phosphatridecan-13-yl]carbamate (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H68 N8 O17 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-18 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        1018.980 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AN7 
_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        9BFF 
_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 
A1AN7 C4  C1  C 0 1 Y N N N N N 122.535 133.967 136.293 0.462   -6.072  0.382  C4  A1AN7 1   
A1AN7 C14 C2  C 0 1 N N N N N N 128.065 127.178 134.198 10.842  2.354   1.715  C14 A1AN7 2   
A1AN7 C5  C3  C 0 1 Y N N N N N 123.532 134.928 136.170 0.871   -5.398  -0.769 C5  A1AN7 3   
A1AN7 C6  C4  C 0 1 Y N N N N N 124.796 134.573 135.734 1.431   -4.142  -0.667 C6  A1AN7 4   
A1AN7 C11 C5  C 0 1 N N N N N N 128.854 130.549 134.859 6.520   0.090   1.196  C11 A1AN7 5   
A1AN7 C7  C6  C 0 1 Y N N N N N 125.105 133.261 135.414 1.589   -3.550  0.573  C7  A1AN7 6   
A1AN7 C8  C7  C 0 1 N N N N N N 126.492 132.891 134.950 2.197   -2.175  0.677  C8  A1AN7 7   
A1AN7 C9  C8  C 0 1 N N N N N N 126.573 132.173 133.622 3.691   -2.296  0.830  C9  A1AN7 8   
A1AN7 C10 C9  C 0 1 N N N N N N 128.541 130.727 133.387 5.903   -1.306  1.091  C10 A1AN7 9   
A1AN7 C12 C10 C 0 1 N N N N N N 128.017 128.677 136.226 8.731   1.080   1.457  C12 A1AN7 10  
A1AN7 C13 C11 C 0 1 N N N N N N 127.539 127.382 135.605 10.225  0.958   1.610  C13 A1AN7 11  
A1AN7 N1  N1  N 0 1 N N N N N N 119.500 133.747 138.384 -0.152  -9.591  -0.795 N1  A1AN7 12  
A1AN7 N2  N2  N 0 1 N N N N N N 120.527 133.431 137.523 0.536   -8.443  -0.387 N2  A1AN7 13  
A1AN7 C3  C12 C 0 1 N N N N N N 121.173 134.326 136.764 -0.140  -7.421  0.280  C3  A1AN7 14  
A1AN7 N3  N3  N 0 1 N N N N N N 127.805 131.960 133.148 4.450   -1.188  0.942  N3  A1AN7 15  
A1AN7 C1  C13 C 0 1 N N N N N N 118.539 135.420 139.780 -1.992  -11.138 -0.782 C1  A1AN7 16  
A1AN7 C15 C14 C 0 1 N N N N N N 130.433 127.151 134.895 13.053  3.345   1.976  C15 A1AN7 17  
A1AN7 C16 C15 C 0 1 N N R N N N 130.484 125.685 135.296 14.555  3.229   2.015  C16 A1AN7 18  
A1AN7 C17 C16 C 0 1 N N N N N N 131.354 124.825 134.371 15.073  2.840   0.629  C17 A1AN7 19  
A1AN7 C18 C17 C 0 1 N N N N N N 131.200 123.352 134.756 16.603  2.866   0.631  C18 A1AN7 20  
A1AN7 C19 C18 C 0 1 N N N N N N 130.900 125.005 132.923 14.587  1.431   0.281  C19 A1AN7 21  
A1AN7 C2  C19 C 0 1 N N N N N N 119.269 134.990 138.550 -1.290  -9.892  -0.305 C2  A1AN7 22  
A1AN7 C20 C20 C 0 1 N N N N N N 132.818 125.232 134.497 14.547  3.832   -0.409 C20 A1AN7 23  
A1AN7 C21 C21 C 0 1 Y N N N N N 124.113 132.304 135.553 1.186   -4.213  1.718  C21 A1AN7 24  
A1AN7 C22 C22 C 0 1 Y N N N N N 122.843 132.648 135.983 0.628   -5.472  1.630  C22 A1AN7 25  
A1AN7 C23 C23 C 0 1 N N N N N N 120.593 135.519 136.518 -1.331  -7.667  0.825  C23 A1AN7 26  
A1AN7 C24 C24 C 0 1 N N N N N N 120.780 136.314 135.245 -2.084  -6.563  1.533  C24 A1AN7 27  
A1AN7 C25 C25 C 0 1 N N N N N N 121.305 137.703 135.576 -2.485  -5.505  0.511  C25 A1AN7 28  
A1AN7 C26 C26 C 0 1 N N S N N N 120.445 138.856 135.081 -3.621  -6.080  -0.350 C26 A1AN7 29  
A1AN7 C27 C27 C 0 1 N N N N N N 119.840 139.795 132.940 -5.344  -4.429  -0.407 C27 A1AN7 30  
A1AN7 C28 C28 C 0 1 N N N N N N 121.468 141.566 133.341 -7.153  -2.800  -0.303 C28 A1AN7 31  
A1AN7 C29 C29 C 0 1 N N N N N N 121.502 143.074 133.395 -7.736  -1.689  -1.178 C29 A1AN7 32  
A1AN7 C30 C30 C 0 1 N N N N N N 121.500 143.374 130.972 -9.546  -0.060  -1.075 C30 A1AN7 33  
A1AN7 C31 C31 C 0 1 N N N N N N 122.998 143.557 130.840 -10.713 0.577   -0.366 C31 A1AN7 34  
A1AN7 C32 C32 C 0 1 N N N N N N 123.516 144.903 131.313 -11.296 1.688   -1.241 C32 A1AN7 35  
A1AN7 C33 C33 C 0 1 N N N N N N 123.734 145.818 129.018 -13.106 3.317   -1.138 C33 A1AN7 36  
A1AN7 C34 C34 C 0 1 N N R N N N 122.239 146.004 128.831 -14.198 4.030   -0.384 C34 A1AN7 37  
A1AN7 C35 C35 C 0 1 N N N N N N 121.765 147.345 128.269 -13.577 4.915   0.698  C35 A1AN7 38  
A1AN7 C36 C36 C 0 1 N N N N N N 120.328 147.604 128.729 -14.688 5.608   1.490  C36 A1AN7 39  
A1AN7 C37 C37 C 0 1 N N N N N N 121.761 147.255 126.741 -12.739 4.053   1.644  C37 A1AN7 40  
A1AN7 C38 C38 C 0 1 N N N N N N 122.676 148.497 128.676 -12.684 5.970   0.043  C38 A1AN7 41  
A1AN7 C39 C39 C 0 1 N N N N N N 118.967 138.737 135.421 -3.042  -7.052  -1.374 C39 A1AN7 42  
A1AN7 C40 C40 C 0 1 N N N N N N 118.672 138.314 136.855 -3.516  -8.490  -1.103 C40 A1AN7 43  
A1AN7 C41 C41 C 0 1 N N N N N N 118.469 136.815 137.037 -3.423  -8.813  0.387  C41 A1AN7 44  
A1AN7 C42 C42 C 0 1 N N R N N N 119.696 136.084 137.608 -1.947  -9.031  0.737  C42 A1AN7 45  
A1AN7 N4  N4  N 0 1 N N N N N N 127.803 129.799 135.532 7.972   -0.028  1.345  N4  A1AN7 46  
A1AN7 N5  N5  N 0 1 N N N N N N 129.475 127.526 134.056 12.295  2.236   1.865  N5  A1AN7 47  
A1AN7 N6  N6  N 0 1 N N N N N N 120.121 141.033 133.371 -6.018  -3.419  -0.992 N6  A1AN7 48  
A1AN7 N7  N7  N 0 1 N N N N N N 120.962 143.635 132.166 -8.871  -1.070  -0.489 N7  A1AN7 49  
A1AN7 N8  N8  N 0 1 N N N N N N 124.176 145.676 130.264 -12.431 2.307   -0.552 N8  A1AN7 50  
A1AN7 O1  O1  O 0 1 N N N N N N 125.559 131.831 133.012 4.212   -3.392  0.853  O1  A1AN7 51  
A1AN7 O10 O2  O 0 1 N N N N N N 119.081 139.540 132.034 -5.677  -4.825  0.692  O10 A1AN7 52  
A1AN7 O11 O3  O 0 1 N N N N N N 120.811 143.073 129.999 -9.213  0.335   -2.172 O11 A1AN7 53  
A1AN7 O12 O4  O 0 1 N N N N N N 124.468 145.746 128.035 -12.833 3.651   -2.271 O12 A1AN7 54  
A1AN7 O13 O5  O 0 1 N N N N N N 121.704 144.923 128.080 -14.951 4.841   -1.289 O13 A1AN7 55  
A1AN7 O14 O6  O 0 1 N N N N N N 123.001 148.380 130.087 -12.104 6.797   1.054  O14 A1AN7 56  
A1AN7 O15 O7  O 0 1 N N N N N N 125.514 148.409 129.854 -9.751  7.439   0.072  O15 A1AN7 57  
A1AN7 O16 O8  O 0 1 N N N N N N 124.450 149.024 132.065 -11.755 8.942   -0.230 O16 A1AN7 58  
A1AN7 O2  O9  O 0 1 N N N N N N 128.575 128.687 137.321 8.211   2.175   1.434  O2  A1AN7 59  
A1AN7 O3  O10 O 0 1 N N N N N N 131.295 127.924 135.310 12.527  4.435   2.045  O3  A1AN7 60  
A1AN7 O4  O11 O 0 1 N N N N N N 130.992 125.577 136.616 15.120  4.485   2.399  O4  A1AN7 61  
A1AN7 O5  O12 O 0 1 N N N N N N 133.703 124.217 133.927 15.031  3.468   -1.704 O5  A1AN7 62  
A1AN7 O6  O13 O 0 1 N N N N N N 135.452 124.802 135.565 13.093  4.191   -3.327 O6  A1AN7 63  
A1AN7 O7  O14 O 0 1 N N N N N N 134.008 122.734 135.924 15.047  5.716   -2.853 O7  A1AN7 64  
A1AN7 O9  O15 O 0 1 N N N N N N 120.557 138.885 133.627 -4.301  -4.998  -1.040 O9  A1AN7 65  
A1AN7 P1  P1  P 0 1 N N N N N N 134.793 123.588 134.941 14.673  4.296   -3.038 P1  A1AN7 66  
A1AN7 P2  P2  P 0 1 N N N N N N 124.359 149.099 130.554 -11.105 8.016   0.724  P2  A1AN7 67  
A1AN7 H1  H1  H 0 1 N N N N N N 127.479 127.806 133.511 10.615  2.921   0.812  H1  A1AN7 68  
A1AN7 H2  H2  H 0 1 N N N N N N 127.937 126.120 133.927 10.429  2.870   2.582  H2  A1AN7 69  
A1AN7 H3  H3  H 0 1 N N N N N N 123.319 135.958 136.416 0.748   -5.860  -1.737 H3  A1AN7 70  
A1AN7 H4  H4  H 0 1 N N N N N N 125.557 135.334 135.641 1.748   -3.619  -1.558 H4  A1AN7 71  
A1AN7 H5  H5  H 0 1 N N N N N N 129.805 130.005 134.961 6.292   0.656   0.293  H5  A1AN7 72  
A1AN7 H6  H6  H 0 1 N N N N N N 128.946 131.539 135.329 6.106   0.606   2.063  H6  A1AN7 73  
A1AN7 H7  H7  H 0 1 N N N N N N 126.940 132.239 135.714 1.970   -1.608  -0.226 H7  A1AN7 74  
A1AN7 H8  H8  H 0 1 N N N N N N 127.079 133.818 134.869 1.784   -1.659  1.543  H8  A1AN7 75  
A1AN7 H9  H9  H 0 1 N N N N N N 127.935 129.876 133.044 6.316   -1.822  0.224  H9  A1AN7 76  
A1AN7 H10 H10 H 0 1 N N N N N N 129.484 130.757 132.821 6.130   -1.873  1.994  H10 A1AN7 77  
A1AN7 H11 H11 H 0 1 N N N N N N 126.440 127.393 135.571 10.638  0.443   0.744  H11 A1AN7 78  
A1AN7 H12 H12 H 0 1 N N N N N N 127.879 126.545 136.232 10.452  0.392   2.513  H12 A1AN7 79  
A1AN7 H14 H14 H 0 1 N N N N N N 128.240 132.679 132.606 4.034   -0.312  0.923  H14 A1AN7 80  
A1AN7 H15 H15 H 0 1 N N N N N N 118.299 134.538 140.392 -1.377  -11.636 -1.531 H15 A1AN7 81  
A1AN7 H16 H16 H 0 1 N N N N N N 119.172 136.107 140.361 -2.152  -11.809 0.062  H16 A1AN7 82  
A1AN7 H17 H17 H 0 1 N N N N N N 117.609 135.932 139.494 -2.953  -10.868 -1.220 H17 A1AN7 83  
A1AN7 H18 H18 H 0 1 N N N N N N 129.459 125.286 135.264 14.842  2.466   2.738  H18 A1AN7 84  
A1AN7 H19 H19 H 0 1 N N N N N N 131.524 123.209 135.797 16.949  3.846   0.957  H19 A1AN7 85  
A1AN7 H20 H20 H 0 1 N N N N N N 130.145 123.055 134.656 16.979  2.102   1.312  H20 A1AN7 86  
A1AN7 H21 H21 H 0 1 N N N N N N 131.820 122.733 134.091 16.970  2.667   -0.376 H21 A1AN7 87  
A1AN7 H22 H22 H 0 1 N N N N N N 129.844 124.712 132.830 15.061  1.102   -0.644 H22 A1AN7 88  
A1AN7 H23 H23 H 0 1 N N N N N N 131.015 126.059 132.631 14.849  0.747   1.087  H23 A1AN7 89  
A1AN7 H24 H24 H 0 1 N N N N N N 131.515 124.374 132.265 13.505  1.442   0.150  H24 A1AN7 90  
A1AN7 H26 H26 H 0 1 N N N N N N 133.063 125.364 135.561 13.457  3.814   -0.410 H26 A1AN7 91  
A1AN7 H27 H27 H 0 1 N N N N N N 132.973 126.182 133.965 14.893  4.836   -0.161 H27 A1AN7 92  
A1AN7 H28 H28 H 0 1 N N N N N N 124.334 131.272 135.322 1.312   -3.746  2.684  H28 A1AN7 93  
A1AN7 H29 H29 H 0 1 N N N N N N 122.085 131.885 136.078 0.313   -5.988  2.525  H29 A1AN7 94  
A1AN7 H31 H31 H 0 1 N N N N N N 119.815 136.403 134.725 -2.978  -6.974  2.003  H31 A1AN7 95  
A1AN7 H32 H32 H 0 1 N N N N N N 121.501 135.797 134.594 -1.444  -6.114  2.293  H32 A1AN7 96  
A1AN7 H33 H33 H 0 1 N N N N N N 122.303 137.806 135.126 -2.830  -4.608  1.025  H33 A1AN7 97  
A1AN7 H34 H34 H 0 1 N N N N N N 121.386 137.784 136.670 -1.631  -5.261  -0.122 H34 A1AN7 98  
A1AN7 H35 H35 H 0 1 N N N N N N 120.833 139.795 135.502 -4.331  -6.606  0.289  H35 A1AN7 99  
A1AN7 H36 H36 H 0 1 N N N N N N 122.022 141.171 134.206 -6.817  -2.378  0.644  H36 A1AN7 100 
A1AN7 H37 H37 H 0 1 N N N N N N 121.956 141.237 132.412 -7.918  -3.553  -0.114 H37 A1AN7 101 
A1AN7 H38 H38 H 0 1 N N N N N N 122.542 143.409 133.521 -6.971  -0.936  -1.368 H38 A1AN7 102 
A1AN7 H39 H39 H 0 1 N N N N N N 120.899 143.420 134.248 -8.073  -2.111  -2.125 H39 A1AN7 103 
A1AN7 H40 H40 H 0 1 N N N N N N 123.493 142.772 131.431 -11.478 -0.176  -0.177 H40 A1AN7 104 
A1AN7 H41 H41 H 0 1 N N N N N N 123.265 143.440 129.779 -10.377 0.999   0.581  H41 A1AN7 105 
A1AN7 H42 H42 H 0 1 N N N N N N 124.238 144.732 132.126 -10.531 2.441   -1.431 H42 A1AN7 106 
A1AN7 H43 H43 H 0 1 N N N N N N 122.666 145.488 131.694 -11.633 1.266   -2.188 H43 A1AN7 107 
A1AN7 H44 H44 H 0 1 N N N N N N 121.803 145.936 129.839 -14.858 3.297   0.081  H44 A1AN7 108 
A1AN7 H45 H45 H 0 1 N N N N N N 120.301 147.674 129.826 -15.335 6.156   0.805  H45 A1AN7 109 
A1AN7 H46 H46 H 0 1 N N N N N N 119.968 148.548 128.293 -15.275 4.860   2.024  H46 A1AN7 110 
A1AN7 H47 H47 H 0 1 N N N N N N 119.682 146.777 128.398 -14.246 6.302   2.206  H47 A1AN7 111 
A1AN7 H48 H48 H 0 1 N N N N N N 121.108 146.428 126.424 -12.408 4.657   2.489  H48 A1AN7 112 
A1AN7 H49 H49 H 0 1 N N N N N N 121.387 148.200 126.319 -13.342 3.220   2.007  H49 A1AN7 113 
A1AN7 H50 H50 H 0 1 N N N N N N 122.785 147.073 126.382 -11.871 3.667   1.110  H50 A1AN7 114 
A1AN7 H51 H51 H 0 1 N N N N N N 123.601 148.461 128.082 -11.892 5.477   -0.520 H51 A1AN7 115 
A1AN7 H52 H52 H 0 1 N N N N N N 122.162 149.453 128.496 -13.281 6.585   -0.630 H52 A1AN7 116 
A1AN7 H53 H53 H 0 1 N N N N N N 118.497 139.717 135.250 -3.362  -6.753  -2.372 H53 A1AN7 117 
A1AN7 H54 H54 H 0 1 N N N N N N 118.520 137.993 134.746 -1.954  -7.019  -1.323 H54 A1AN7 118 
A1AN7 H55 H55 H 0 1 N N N N N N 119.516 138.627 137.487 -4.551  -8.595  -1.430 H55 A1AN7 119 
A1AN7 H56 H56 H 0 1 N N N N N N 117.757 138.828 137.185 -2.892  -9.186  -1.662 H56 A1AN7 120 
A1AN7 H57 H57 H 0 1 N N N N N N 117.624 136.661 137.724 -3.821  -7.982  0.969  H57 A1AN7 121 
A1AN7 H58 H58 H 0 1 N N N N N N 118.230 136.376 136.057 -3.990  -9.718  0.603  H58 A1AN7 122 
A1AN7 H59 H59 H 0 1 N N N N N N 120.283 136.817 138.181 -1.875  -9.523  1.707  H59 A1AN7 123 
A1AN7 H60 H60 H 0 1 N N N N N N 126.866 130.144 135.471 8.388   -0.905  1.364  H60 A1AN7 124 
A1AN7 H61 H61 H 0 1 N N N N N N 129.738 128.087 133.271 12.711  1.360   1.883  H61 A1AN7 125 
A1AN7 H62 H62 H 0 1 N N N N N N 119.380 141.605 133.723 -5.752  -3.103  -1.870 H62 A1AN7 126 
A1AN7 H63 H63 H 0 1 N N N N N N 120.163 144.235 132.217 -9.137  -1.386  0.388  H63 A1AN7 127 
A1AN7 H64 H64 H 0 1 N N N N N N 125.031 146.137 130.503 -12.697 1.991   0.325  H64 A1AN7 128 
A1AN7 H65 H65 H 0 1 N N N N N N 121.381 144.255 128.673 -14.427 5.517   -1.739 H65 A1AN7 129 
A1AN7 H66 H66 H 0 1 N N N N N N 126.104 148.043 130.502 -9.271  6.823   0.643  H66 A1AN7 130 
A1AN7 H68 H68 H 0 1 N N N N N N 131.393 126.400 136.870 14.905  5.212   1.800  H68 A1AN7 131 
A1AN7 H69 H69 H 0 1 N N N N N N 135.257 124.826 136.495 12.776  3.287   -3.459 H69 A1AN7 132 
A1AN7 O8  O16 O 0 1 N Y N N N N 124.474 150.655 130.118 -10.752 8.805   2.082  O8  A1AN7 133 
A1AN7 O17 O17 O 0 1 N Y N N N N 135.649 122.531 134.049 15.489  3.684   -4.284 O17 A1AN7 134 
A1AN7 H71 H71 H 0 1 N N N N N N 120.808 132.473 137.460 1.485   -8.358  -0.567 H71 A1AN7 135 
A1AN7 H13 H13 H 0 1 N N N N N N 124.574 151.195 130.893 -10.154 9.554   1.958  H13 A1AN7 136 
A1AN7 H25 H25 H 0 1 N N N N N N 135.464 121.646 134.342 15.322  4.135   -5.123 H25 A1AN7 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 
A1AN7 C37 C35 SING N N 1   
A1AN7 O12 C33 DOUB N N 2   
A1AN7 O13 C34 SING N N 3   
A1AN7 C35 C38 SING N N 4   
A1AN7 C35 C36 SING N N 5   
A1AN7 C35 C34 SING N N 6   
A1AN7 C38 O14 SING N N 7   
A1AN7 C34 C33 SING N N 8   
A1AN7 C33 N8  SING N N 9   
A1AN7 O15 P2  SING N N 10  
A1AN7 O11 C30 DOUB N N 11  
A1AN7 O14 P2  SING N N 12  
A1AN7 N8  C32 SING N N 13  
A1AN7 P2  O16 DOUB N N 14  
A1AN7 C31 C30 SING N N 15  
A1AN7 C31 C32 SING N N 16  
A1AN7 C30 N7  SING N N 17  
A1AN7 O10 C27 DOUB N N 18  
A1AN7 N7  C29 SING N N 19  
A1AN7 C19 C17 SING N N 20  
A1AN7 C27 N6  SING N N 21  
A1AN7 C27 O9  SING N N 22  
A1AN7 O1  C9  DOUB N N 23  
A1AN7 N3  C10 SING N N 24  
A1AN7 N3  C9  SING N N 25  
A1AN7 C28 N6  SING N N 26  
A1AN7 C28 C29 SING N N 27  
A1AN7 C10 C11 SING N N 28  
A1AN7 C9  C8  SING N N 29  
A1AN7 O9  C26 SING N N 30  
A1AN7 O5  C20 SING N N 31  
A1AN7 O5  P1  SING N N 32  
A1AN7 N5  C14 SING N N 33  
A1AN7 N5  C15 SING N N 34  
A1AN7 C14 C13 SING N N 35  
A1AN7 C17 C20 SING N N 36  
A1AN7 C17 C18 SING N N 37  
A1AN7 C17 C16 SING N N 38  
A1AN7 C11 N4  SING N N 39  
A1AN7 C15 C16 SING N N 40  
A1AN7 C15 O3  DOUB N N 41  
A1AN7 P1  O6  SING N N 42  
A1AN7 P1  O7  DOUB N N 43  
A1AN7 C8  C7  SING N N 44  
A1AN7 C26 C39 SING N N 45  
A1AN7 C26 C25 SING N N 46  
A1AN7 C24 C25 SING N N 47  
A1AN7 C24 C23 SING N N 48  
A1AN7 C16 O4  SING N N 49  
A1AN7 C7  C21 DOUB Y N 50  
A1AN7 C7  C6  SING Y N 51  
A1AN7 C39 C40 SING N N 52  
A1AN7 N4  C12 SING N N 53  
A1AN7 C21 C22 SING Y N 54  
A1AN7 C13 C12 SING N N 55  
A1AN7 C6  C5  DOUB Y N 56  
A1AN7 C22 C4  DOUB Y N 57  
A1AN7 C5  C4  SING Y N 58  
A1AN7 C12 O2  DOUB N N 59  
A1AN7 C4  C3  SING N N 60  
A1AN7 C23 C3  DOUB N N 61  
A1AN7 C23 C42 SING N N 62  
A1AN7 C3  N2  SING N N 63  
A1AN7 C40 C41 SING N N 64  
A1AN7 C41 C42 SING N N 65  
A1AN7 N2  N1  SING N N 66  
A1AN7 C42 C2  SING N N 67  
A1AN7 N1  C2  DOUB N N 68  
A1AN7 C2  C1  SING N N 69  
A1AN7 C14 H1  SING N N 70  
A1AN7 C14 H2  SING N N 71  
A1AN7 C5  H3  SING N N 72  
A1AN7 C6  H4  SING N N 73  
A1AN7 C11 H5  SING N N 74  
A1AN7 C11 H6  SING N N 75  
A1AN7 C8  H7  SING N N 76  
A1AN7 C8  H8  SING N N 77  
A1AN7 C10 H9  SING N N 78  
A1AN7 C10 H10 SING N N 79  
A1AN7 C13 H11 SING N N 80  
A1AN7 C13 H12 SING N N 81  
A1AN7 N3  H14 SING N N 82  
A1AN7 C1  H15 SING N N 83  
A1AN7 C1  H16 SING N N 84  
A1AN7 C1  H17 SING N N 85  
A1AN7 C16 H18 SING N N 86  
A1AN7 C18 H19 SING N N 87  
A1AN7 C18 H20 SING N N 88  
A1AN7 C18 H21 SING N N 89  
A1AN7 C19 H22 SING N N 90  
A1AN7 C19 H23 SING N N 91  
A1AN7 C19 H24 SING N N 92  
A1AN7 C20 H26 SING N N 93  
A1AN7 C20 H27 SING N N 94  
A1AN7 C21 H28 SING N N 95  
A1AN7 C22 H29 SING N N 96  
A1AN7 C24 H31 SING N N 97  
A1AN7 C24 H32 SING N N 98  
A1AN7 C25 H33 SING N N 99  
A1AN7 C25 H34 SING N N 100 
A1AN7 C26 H35 SING N N 101 
A1AN7 C28 H36 SING N N 102 
A1AN7 C28 H37 SING N N 103 
A1AN7 C29 H38 SING N N 104 
A1AN7 C29 H39 SING N N 105 
A1AN7 C31 H40 SING N N 106 
A1AN7 C31 H41 SING N N 107 
A1AN7 C32 H42 SING N N 108 
A1AN7 C32 H43 SING N N 109 
A1AN7 C34 H44 SING N N 110 
A1AN7 C36 H45 SING N N 111 
A1AN7 C36 H46 SING N N 112 
A1AN7 C36 H47 SING N N 113 
A1AN7 C37 H48 SING N N 114 
A1AN7 C37 H49 SING N N 115 
A1AN7 C37 H50 SING N N 116 
A1AN7 C38 H51 SING N N 117 
A1AN7 C38 H52 SING N N 118 
A1AN7 C39 H53 SING N N 119 
A1AN7 C39 H54 SING N N 120 
A1AN7 C40 H55 SING N N 121 
A1AN7 C40 H56 SING N N 122 
A1AN7 C41 H57 SING N N 123 
A1AN7 C41 H58 SING N N 124 
A1AN7 C42 H59 SING N N 125 
A1AN7 N4  H60 SING N N 126 
A1AN7 N5  H61 SING N N 127 
A1AN7 N6  H62 SING N N 128 
A1AN7 N7  H63 SING N N 129 
A1AN7 N8  H64 SING N N 130 
A1AN7 O13 H65 SING N N 131 
A1AN7 O15 H66 SING N N 132 
A1AN7 O4  H68 SING N N 133 
A1AN7 O6  H69 SING N N 134 
A1AN7 P2  O8  SING N N 135 
A1AN7 P1  O17 SING N N 136 
A1AN7 N2  H71 SING N N 137 
A1AN7 O8  H13 SING N N 138 
A1AN7 O17 H25 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 
A1AN7 SMILES           ACDLabs              12.01 "O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)Cc1ccc(cc1)C=1NN=C(C)C2CCCC(CCC2=1)OC(=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O"                                                                                                                                                                                                                                                                 
A1AN7 InChI            InChI                1.06  "InChI=1S/C42H68N8O17P2/c1-26-30-8-6-7-29(67-40(58)48-22-21-44-33(52)16-18-47-39(57)37(55)42(4,5)25-66-69(62,63)64)13-14-31(30)35(50-49-26)28-11-9-27(10-12-28)23-34(53)45-20-19-43-32(51)15-17-46-38(56)36(54)41(2,3)24-65-68(59,60)61/h9-12,29-30,36-37,50,54-55H,6-8,13-25H2,1-5H3,(H,43,51)(H,44,52)(H,45,53)(H,46,56)(H,47,57)(H,48,58)(H2,59,60,61)(H2,62,63,64)/t29-,30-,36-,37-/m0/s1" 
A1AN7 InChIKey         InChI                1.06  NIBTULRMWBVSTM-MEITYLAXSA-N                                                                                                                                                                                                                                                                                                                                                                    
A1AN7 SMILES_CANONICAL CACTVS               3.385 "CC1=NNC(=C2CC[C@H](CCC[C@@H]12)OC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)c3ccc(CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)cc3"                                                                                                                                                                                                                                             
A1AN7 SMILES           CACTVS               3.385 "CC1=NNC(=C2CC[CH](CCC[CH]12)OC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O)c3ccc(CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O)cc3"                                                                                                                                                                                                                                                  
A1AN7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=NNC(=C2[C@H]1CCC[C@@H](CC2)OC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)c3ccc(cc3)CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O"                                                                                                                                                                                                                                               
A1AN7 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=NNC(=C2C1CCCC(CC2)OC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)c3ccc(cc3)CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)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 
A1AN7 "SYSTEMATIC NAME" ACDLabs              12.01 "(7S,10aR)-1-methyl-4-{4-[(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,10,15-tetraoxo-2-oxa-7,11,14-triaza-1lambda~5~-phosphahexadecan-16-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,10-trioxo-2-oxa-7,11-diaza-1lambda~5~-phosphatridecan-13-yl]carbamate (non-preferred name)"  
A1AN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(7~{S},10~{a}~{R})-4-[4-[2-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethylamino]-2-oxidanylidene-ethyl]phenyl]-1-methyl-3,5,6,7,8,9,10,10~{a}-octahydrocycloocta[d]pyridazin-7-yl] ~{N}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AN7 "Create component"   2024-04-18 RCSB 
A1AN7 "Other modification" 2024-04-18 RCSB 
A1AN7 "Modify PCM"         2024-09-27 PDBE 
A1AN7 "Initial release"    2024-10-09 RCSB 
# 
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 A1AN7 SER None Crosslinker "Amino-acid side chain" "Any position" P1 OG ? ? 
2 A1AN7 SER None Crosslinker "Amino-acid side chain" "Any position" P2 OG ? ? 
# 
