data_A1AN1
# 
_chem_comp.id                                    A1AN1 
_chem_comp.name                                  "(7S,10aR)-1-methyl-4-{4-[(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,11-trioxo-2-oxa-7,10-diaza-1lambda~5~-phosphadodecan-12-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H63 N7 O16 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                        947.902 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AN1 
_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        9BFD 
_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 
A1AN1 C4  C1  C 0 1 Y N N N N N 140.415 133.887 129.906 8.307   -0.204 0.002  C4  A1AN1 1   
A1AN1 C14 C2  C 0 1 N N N N N N 130.709 127.435 128.873 -2.328  5.844  -0.758 C14 A1AN1 2   
A1AN1 C5  C3  C 0 1 Y N N N N N 139.951 133.822 128.599 8.092   0.125  -1.336 C5  A1AN1 3   
A1AN1 C6  C4  C 0 1 Y N N N N N 138.710 133.268 128.323 7.462   1.310  -1.659 C6  A1AN1 4   
A1AN1 C11 C5  C 0 1 N N N N N N 133.337 130.807 129.077 1.906   5.350  -1.851 C11 A1AN1 5   
A1AN1 C7  C6  C 0 1 Y N N N N N 137.909 132.751 129.331 7.045   2.170  -0.659 C7  A1AN1 6   
A1AN1 C8  C7  C 0 1 N N N N N N 136.556 132.153 129.025 6.359   3.463  -1.019 C8  A1AN1 7   
A1AN1 C9  C8  C 0 1 N N N N N N 136.651 130.793 128.371 4.871   3.236  -1.099 C9  A1AN1 8   
A1AN1 C10 C9  C 0 1 N N N N N N 134.246 130.557 127.891 2.603   4.038  -1.485 C10 A1AN1 9   
A1AN1 C12 C10 C 0 1 N N N N N N 132.975 128.431 129.434 -0.362  6.152  -2.237 C12 A1AN1 10  
A1AN1 C13 C11 C 0 1 N N R N N N 131.727 127.751 129.972 -1.856  5.954  -2.209 C13 A1AN1 11  
A1AN1 N1  N1  N 0 1 N N N N N N 143.856 133.780 131.152 10.708  -3.090 -0.142 N1  A1AN1 12  
A1AN1 N2  N2  N 0 1 N N N N N N 142.482 133.828 131.157 10.241  -1.771 -0.169 N2  A1AN1 13  
A1AN1 C3  C12 C 0 1 N N N N N N 141.746 134.460 130.236 8.982   -1.474 0.356  C3  A1AN1 14  
A1AN1 N3  N3  N 0 1 N N N N N N 135.537 130.054 128.339 4.049   4.259  -1.408 N3  A1AN1 15  
A1AN1 C1  C13 C 0 1 N N N N N N 145.938 134.393 130.193 10.724  -5.365 0.616  C1  A1AN1 16  
A1AN1 C15 C14 C 0 1 N N N N N N 131.100 126.125 128.189 -3.856  5.782  -0.722 C15 A1AN1 17  
A1AN1 C16 C15 C 0 1 N N N N N N 130.662 128.560 127.837 -1.752  4.573  -0.129 C16 A1AN1 18  
A1AN1 C17 C16 C 0 1 N N N N N N 129.334 127.229 129.500 -1.848  7.065  0.029  C17 A1AN1 19  
A1AN1 C18 C17 C 0 1 Y N N N N N 138.380 132.815 130.631 7.255   1.849  0.670  C18 A1AN1 20  
A1AN1 C19 C18 C 0 1 Y N N N N N 139.615 133.368 130.919 7.889   0.670  1.005  C19 A1AN1 21  
A1AN1 C2  C19 C 0 1 N N N N N N 144.449 134.476 130.261 10.187  -3.956 0.633  C2  A1AN1 22  
A1AN1 C20 C20 C 0 1 N N N N N N 142.296 135.499 129.575 8.391   -2.342 1.179  C20 A1AN1 23  
A1AN1 C21 C21 C 0 1 N N N N N N 141.590 136.792 129.239 7.023   -2.027 1.737  C21 A1AN1 24  
A1AN1 C22 C22 C 0 1 N N N N N N 141.801 137.902 130.264 6.001   -2.089 0.612  C22 A1AN1 25  
A1AN1 C23 C23 C 0 1 N N S N N N 142.778 138.973 129.805 5.773   -3.560 0.215  C23 A1AN1 26  
A1AN1 C24 C24 C 0 1 N N N N N N 142.489 140.907 131.252 3.412   -3.908 0.185  C24 A1AN1 27  
A1AN1 C25 C25 C 0 1 N N N N N N 140.492 140.345 132.525 1.008   -4.278 0.332  C25 A1AN1 28  
A1AN1 C26 C26 C 0 1 N N N N N N 139.887 141.683 132.183 -0.190  -4.367 -0.615 C26 A1AN1 29  
A1AN1 C27 C27 C 0 1 N N N N N N 141.468 143.028 133.516 -2.594  -4.738 -0.468 C27 A1AN1 30  
A1AN1 C28 C28 C 0 1 N N N N N N 141.992 144.342 132.977 -3.846  -4.998 0.329  C28 A1AN1 31  
A1AN1 C29 C29 C 0 1 N N N N N N 141.466 144.653 131.588 -5.044  -5.087 -0.618 C29 A1AN1 32  
A1AN1 C30 C30 C 0 1 N N N N N N 139.272 145.401 132.356 -7.448  -5.458 -0.470 C30 A1AN1 33  
A1AN1 C31 C31 C 0 1 N N R N N N 138.125 144.600 131.762 -8.714  -5.608 0.333  C31 A1AN1 34  
A1AN1 C32 C32 C 0 1 N N N N N N 137.058 145.495 131.125 -9.054  -4.274 1.003  C32 A1AN1 35  
A1AN1 C33 C33 C 0 1 N N N N N N 136.203 146.133 132.223 -10.409 -4.387 1.704  C33 A1AN1 36  
A1AN1 C34 C34 C 0 1 N N N N N N 136.144 144.639 130.244 -7.974  -3.931 2.031  C34 A1AN1 37  
A1AN1 C35 C35 C 0 1 N N N N N N 137.685 146.586 130.265 -9.118  -3.173 -0.057 C35 A1AN1 38  
A1AN1 C36 C36 C 0 1 N N N N N N 144.147 138.851 130.463 6.932   -4.033 -0.656 C36 A1AN1 39  
A1AN1 C37 C37 C 0 1 N N N N N N 144.752 137.450 130.433 7.748   -5.127 0.058  C37 A1AN1 40  
A1AN1 C38 C38 C 0 1 N N N N N N 144.552 136.689 129.125 8.002   -4.737 1.513  C38 A1AN1 41  
A1AN1 C39 C39 C 0 1 N N R N N N 143.771 135.357 129.228 9.057   -3.622 1.562  C39 A1AN1 42  
A1AN1 N4  N4  N 0 1 N N N N N N 133.307 129.620 129.920 0.460   5.130  -1.928 N4  A1AN1 43  
A1AN1 N5  N5  N 0 1 N N N N N N 141.919 140.275 132.283 2.226   -4.025 -0.443 N5  A1AN1 44  
A1AN1 N6  N6  N 0 1 N N N N N N 140.219 142.697 133.172 -1.407  -4.621 0.160  N6  A1AN1 45  
A1AN1 N7  N7  N 0 1 N N N N N N 140.347 145.586 131.603 -6.261  -5.340 0.157  N7  A1AN1 46  
A1AN1 O1  O1  O 0 1 N N N N N N 137.730 130.370 127.953 4.413   2.134  -0.884 O1  A1AN1 47  
A1AN1 O10 O2  O 0 1 N N N N N N 142.168 142.301 134.219 -2.654  -4.634 -1.675 O10 A1AN1 48  
A1AN1 O11 O3  O 0 1 N N N N N N 139.171 145.850 133.496 -7.497  -5.443 -1.682 O11 A1AN1 49  
A1AN1 O12 O4  O 0 1 N N N N N N 138.619 143.684 130.796 -9.784  -5.992 -0.532 O12 A1AN1 50  
A1AN1 O13 O5  O 0 1 N N N N N N 137.951 147.732 131.107 -9.436  -1.928 0.568  O13 A1AN1 51  
A1AN1 O14 O6  O 0 1 N N N N N N 135.906 148.979 130.336 -8.162  -0.147 -0.888 O14 A1AN1 52  
A1AN1 O16 O7  O 0 1 N N N N N N 138.202 149.655 129.499 -10.580 -0.721 -1.331 O16 A1AN1 53  
A1AN1 O2  O8  O 0 1 N N N N N N 133.712 127.790 128.691 0.100   7.232  -2.539 O2  A1AN1 54  
A1AN1 O3  O9  O 0 1 N N N N N N 132.084 126.572 130.676 -2.496  7.067  -2.835 O3  A1AN1 55  
A1AN1 O4  O10 O 0 1 N N N N N N 128.533 126.404 128.606 -2.289  6.962  1.384  O4  A1AN1 56  
A1AN1 O5  O11 O 0 1 N N N N N N 126.514 124.955 128.260 -0.375  8.125  2.761  O5  A1AN1 57  
A1AN1 O6  O12 O 0 1 N N N N N N 127.314 125.448 130.627 -2.425  9.399  2.025  O6  A1AN1 58  
A1AN1 O8  O13 O 0 1 N N N N N N 142.192 140.282 130.097 4.531   -3.675 -0.527 O8  A1AN1 59  
A1AN1 O9  O14 O 0 1 N N N N N N 143.201 141.879 131.353 3.473   -4.012 1.394  O9  A1AN1 60  
A1AN1 P1  P1  P 0 1 N N N N N N 127.692 125.157 129.192 -1.962  8.076  2.500  P1  A1AN1 61  
A1AN1 P2  P2  P 0 1 N N N N N N 137.374 149.165 130.669 -9.584  -0.549 -0.249 P2  A1AN1 62  
A1AN1 H5  H1  H 0 1 N N N N N N 140.560 134.205 127.793 8.417   -0.545 -2.117 H5  A1AN1 63  
A1AN1 H6  H2  H 0 1 N N N N N N 138.360 133.238 127.302 7.295   1.566  -2.695 H6  A1AN1 64  
A1AN1 H12 H3  H 0 1 N N N N N N 133.717 131.660 129.658 2.119   6.100  -1.088 H12 A1AN1 65  
A1AN1 H13 H4  H 0 1 N N N N N N 132.321 131.030 128.720 2.272   5.700  -2.816 H13 A1AN1 66  
A1AN1 H8  H5  H 0 1 N N N N N N 136.017 132.832 128.348 6.572   4.212  -0.257 H8  A1AN1 67  
A1AN1 H7  H6  H 0 1 N N N N N N 135.995 132.052 129.966 6.725   3.812  -1.985 H7  A1AN1 68  
A1AN1 H10 H7  H 0 1 N N N N N N 134.394 131.499 127.343 2.237   3.689  -0.520 H10 A1AN1 69  
A1AN1 H11 H8  H 0 1 N N N N N N 133.779 129.816 127.226 2.390   3.289  -2.248 H11 A1AN1 70  
A1AN1 H15 H9  H 0 1 N N N N N N 131.246 128.450 130.673 -2.111  5.039  -2.744 H15 A1AN1 71  
A1AN1 H4  H10 H 0 1 N N N N N N 142.001 133.360 131.898 10.788  -1.067 -0.550 H4  A1AN1 72  
A1AN1 H9  H12 H 0 1 N N N N N N 135.594 129.102 128.640 4.415   5.140  -1.580 H9  A1AN1 73  
A1AN1 H1  H13 H 0 1 N N N N N N 146.303 133.704 130.969 11.760  -5.363 0.954  H1  A1AN1 74  
A1AN1 H2  H14 H 0 1 N N N N N N 146.240 134.022 129.202 10.126  -5.989 1.281  H2  A1AN1 75  
A1AN1 H3  H15 H 0 1 N N N N N N 146.369 135.392 130.358 10.672  -5.761 -0.398 H3  A1AN1 76  
A1AN1 H19 H16 H 0 1 N N N N N N 131.133 125.317 128.935 -4.267  6.659  -1.224 H19 A1AN1 77  
A1AN1 H17 H17 H 0 1 N N N N N N 130.357 125.879 127.416 -4.196  4.880  -1.230 H17 A1AN1 78  
A1AN1 H18 H18 H 0 1 N N N N N N 132.091 126.236 127.724 -4.195  5.765  0.314  H18 A1AN1 79  
A1AN1 H20 H19 H 0 1 N N N N N N 130.381 129.502 128.330 -2.192  4.424  0.857  H20 A1AN1 80  
A1AN1 H21 H20 H 0 1 N N N N N N 131.653 128.672 127.372 -1.983  3.717  -0.763 H21 A1AN1 81  
A1AN1 H22 H21 H 0 1 N N N N N N 129.919 128.315 127.064 -0.671  4.673  -0.034 H22 A1AN1 82  
A1AN1 H24 H22 H 0 1 N N N N N N 128.843 128.203 129.644 -0.759  7.108  0.004  H24 A1AN1 83  
A1AN1 H23 H23 H 0 1 N N N N N N 129.442 126.725 130.472 -2.258  7.970  -0.419 H23 A1AN1 84  
A1AN1 H25 H24 H 0 1 N N N N N N 137.773 132.426 131.435 6.927   2.524  1.446  H25 A1AN1 85  
A1AN1 H26 H25 H 0 1 N N N N N N 139.962 133.397 131.941 8.057   0.422  2.043  H26 A1AN1 86  
A1AN1 H28 H27 H 0 1 N N N N N N 141.961 137.145 128.266 6.765   -2.756 2.505  H28 A1AN1 87  
A1AN1 H27 H28 H 0 1 N N N N N N 140.511 136.588 129.168 7.027   -1.026 2.170  H27 A1AN1 88  
A1AN1 H29 H29 H 0 1 N N N N N N 140.831 138.379 130.465 5.061   -1.653 0.950  H29 A1AN1 89  
A1AN1 H30 H30 H 0 1 N N N N N N 142.188 137.452 131.190 6.373   -1.532 -0.248 H30 A1AN1 90  
A1AN1 H31 H31 H 0 1 N N N N N N 142.910 138.875 128.717 5.718   -4.175 1.113  H31 A1AN1 91  
A1AN1 H34 H32 H 0 1 N N N N N N 140.310 140.143 133.591 0.853   -3.464 1.040  H34 A1AN1 92  
A1AN1 H33 H33 H 0 1 N N N N N N 139.998 139.574 131.916 1.113   -5.217 0.876  H33 A1AN1 93  
A1AN1 H35 H34 H 0 1 N N N N N N 140.267 142.005 131.202 -0.294  -3.428 -1.158 H35 A1AN1 94  
A1AN1 H36 H35 H 0 1 N N N N N N 138.793 141.577 132.136 -0.034  -5.181 -1.323 H36 A1AN1 95  
A1AN1 H39 H36 H 0 1 N N N N N N 143.090 144.293 132.935 -3.741  -5.937 0.873  H39 A1AN1 96  
A1AN1 H38 H37 H 0 1 N N N N N N 141.687 145.150 133.659 -4.002  -4.184 1.037  H38 A1AN1 97  
A1AN1 H41 H38 H 0 1 N N N N N N 141.135 143.715 131.120 -5.148  -4.148 -1.161 H41 A1AN1 98  
A1AN1 H40 H39 H 0 1 N N N N N N 142.281 145.092 130.994 -4.888  -5.901 -1.325 H40 A1AN1 99  
A1AN1 H43 H40 H 0 1 N N N N N N 137.647 144.040 132.579 -8.571  -6.372 1.097  H43 A1AN1 100 
A1AN1 H46 H41 H 0 1 N N N N N N 136.840 146.754 132.870 -10.346 -5.129 2.500  H46 A1AN1 101 
A1AN1 H47 H42 H 0 1 N N N N N N 135.425 146.760 131.764 -10.679 -3.421 2.129  H47 A1AN1 102 
A1AN1 H45 H43 H 0 1 N N N N N N 135.730 145.343 132.824 -11.167 -4.692 0.983  H45 A1AN1 103 
A1AN1 H49 H44 H 0 1 N N N N N N 135.684 143.847 130.853 -7.037  -3.720 1.517  H49 A1AN1 104 
A1AN1 H50 H45 H 0 1 N N N N N N 135.356 145.272 129.810 -8.281  -3.053 2.600  H50 A1AN1 105 
A1AN1 H48 H46 H 0 1 N N N N N N 136.735 144.184 129.436 -7.836  -4.773 2.708  H48 A1AN1 106 
A1AN1 H52 H47 H 0 1 N N N N N N 136.991 146.869 129.460 -8.153  -3.093 -0.557 H52 A1AN1 107 
A1AN1 H51 H48 H 0 1 N N N N N N 138.625 146.220 129.827 -9.887  -3.418 -0.790 H51 A1AN1 108 
A1AN1 H53 H49 H 0 1 N N N N N N 144.837 139.532 129.944 6.538   -4.433 -1.590 H53 A1AN1 109 
A1AN1 H54 H50 H 0 1 N N N N N N 144.049 139.159 131.515 7.584   -3.187 -0.875 H54 A1AN1 110 
A1AN1 H56 H51 H 0 1 N N N N N N 144.294 136.863 131.243 7.196   -6.066 0.028  H56 A1AN1 111 
A1AN1 H55 H52 H 0 1 N N N N N N 145.833 137.541 130.613 8.704   -5.254 -0.450 H55 A1AN1 112 
A1AN1 H58 H53 H 0 1 N N N N N N 145.546 136.465 128.710 7.075   -4.381 1.962  H58 A1AN1 113 
A1AN1 H57 H54 H 0 1 N N N N N N 144.006 137.347 128.433 8.364   -5.605 2.064  H57 A1AN1 114 
A1AN1 H59 H55 H 0 1 N N N N N N 143.842 134.853 128.253 9.446   -3.536 2.577  H59 A1AN1 115 
A1AN1 H14 H56 H 0 1 N N N N N N 133.542 129.703 130.888 0.094   4.248  -1.756 H14 A1AN1 116 
A1AN1 H32 H57 H 0 1 N N N N N N 142.492 139.740 132.903 2.177   -3.942 -1.408 H32 A1AN1 117 
A1AN1 H37 H58 H 0 1 N N N N N N 139.466 143.176 133.623 -1.359  -4.704 1.125  H37 A1AN1 118 
A1AN1 H42 H59 H 0 1 N N N N N N 140.392 146.399 131.022 -6.213  -5.424 1.123  H42 A1AN1 119 
A1AN1 H44 H60 H 0 1 N N N N N N 139.281 143.130 131.193 -9.968  -5.357 -1.238 H44 A1AN1 120 
A1AN1 H62 H61 H 0 1 N N N N N N 135.756 149.208 129.426 -7.460  -0.018 -0.235 H62 A1AN1 121 
A1AN1 H16 H63 H 0 1 N N N N N N 132.934 126.270 130.378 -2.313  7.916  -2.410 H16 A1AN1 122 
A1AN1 H64 H64 H 0 1 N N N N N N 125.704 125.048 128.748 -0.002  7.290  3.075  H64 A1AN1 123 
A1AN1 O7  O15 O 0 1 N Y N N N N 137.437 150.137 131.956 -10.073 0.616  0.749  O7  A1AN1 124 
A1AN1 O15 O16 O 0 1 N Y N N N N 128.534 123.789 129.322 -2.721  7.702  3.870  O15 A1AN1 125 
A1AN1 H60 H62 H 0 1 N N N N N N 137.999 150.879 131.766 -10.184 1.478  0.324  H60 A1AN1 126 
A1AN1 H61 H65 H 0 1 N N N N N N 128.575 123.527 130.234 -2.569  8.332  4.588  H61 A1AN1 127 
# 
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 
A1AN1 C16 C14 SING N N 1   
A1AN1 C10 N3  SING N N 2   
A1AN1 C10 C11 SING N N 3   
A1AN1 O1  C9  DOUB N N 4   
A1AN1 C15 C14 SING N N 5   
A1AN1 O5  P1  SING N N 6   
A1AN1 C6  C5  DOUB Y N 7   
A1AN1 C6  C7  SING Y N 8   
A1AN1 N3  C9  SING N N 9   
A1AN1 C9  C8  SING N N 10  
A1AN1 C5  C4  SING Y N 11  
A1AN1 O4  P1  SING N N 12  
A1AN1 O4  C17 SING N N 13  
A1AN1 O2  C12 DOUB N N 14  
A1AN1 C14 C17 SING N N 15  
A1AN1 C14 C13 SING N N 16  
A1AN1 C8  C7  SING N N 17  
A1AN1 C11 N4  SING N N 18  
A1AN1 C38 C39 SING N N 19  
A1AN1 C38 C37 SING N N 20  
A1AN1 P1  O6  DOUB N N 21  
A1AN1 C39 C20 SING N N 22  
A1AN1 C39 C2  SING N N 23  
A1AN1 C21 C20 SING N N 24  
A1AN1 C21 C22 SING N N 25  
A1AN1 C7  C18 DOUB Y N 26  
A1AN1 C12 N4  SING N N 27  
A1AN1 C12 C13 SING N N 28  
A1AN1 O16 P2  DOUB N N 29  
A1AN1 C20 C3  DOUB N N 30  
A1AN1 C23 O8  SING N N 31  
A1AN1 C23 C22 SING N N 32  
A1AN1 C23 C36 SING N N 33  
A1AN1 C4  C3  SING N N 34  
A1AN1 C4  C19 DOUB Y N 35  
A1AN1 C13 O3  SING N N 36  
A1AN1 O8  C24 SING N N 37  
A1AN1 C1  C2  SING N N 38  
A1AN1 C3  N2  SING N N 39  
A1AN1 C34 C32 SING N N 40  
A1AN1 C2  N1  DOUB N N 41  
A1AN1 C35 O13 SING N N 42  
A1AN1 C35 C32 SING N N 43  
A1AN1 O14 P2  SING N N 44  
A1AN1 C37 C36 SING N N 45  
A1AN1 C18 C19 SING Y N 46  
A1AN1 P2  O13 SING N N 47  
A1AN1 O12 C31 SING N N 48  
A1AN1 C32 C31 SING N N 49  
A1AN1 C32 C33 SING N N 50  
A1AN1 N1  N2  SING N N 51  
A1AN1 C24 O9  DOUB N N 52  
A1AN1 C24 N5  SING N N 53  
A1AN1 C29 N7  SING N N 54  
A1AN1 C29 C28 SING N N 55  
A1AN1 N7  C30 SING N N 56  
A1AN1 C31 C30 SING N N 57  
A1AN1 C26 C25 SING N N 58  
A1AN1 C26 N6  SING N N 59  
A1AN1 N5  C25 SING N N 60  
A1AN1 C30 O11 DOUB N N 61  
A1AN1 C28 C27 SING N N 62  
A1AN1 N6  C27 SING N N 63  
A1AN1 C27 O10 DOUB N N 64  
A1AN1 C5  H5  SING N N 65  
A1AN1 C6  H6  SING N N 66  
A1AN1 C11 H12 SING N N 67  
A1AN1 C11 H13 SING N N 68  
A1AN1 C8  H8  SING N N 69  
A1AN1 C8  H7  SING N N 70  
A1AN1 C10 H10 SING N N 71  
A1AN1 C10 H11 SING N N 72  
A1AN1 C13 H15 SING N N 73  
A1AN1 N2  H4  SING N N 74  
A1AN1 N3  H9  SING N N 75  
A1AN1 C1  H1  SING N N 76  
A1AN1 C1  H2  SING N N 77  
A1AN1 C1  H3  SING N N 78  
A1AN1 C15 H19 SING N N 79  
A1AN1 C15 H17 SING N N 80  
A1AN1 C15 H18 SING N N 81  
A1AN1 C16 H20 SING N N 82  
A1AN1 C16 H21 SING N N 83  
A1AN1 C16 H22 SING N N 84  
A1AN1 C17 H24 SING N N 85  
A1AN1 C17 H23 SING N N 86  
A1AN1 C18 H25 SING N N 87  
A1AN1 C19 H26 SING N N 88  
A1AN1 C21 H28 SING N N 89  
A1AN1 C21 H27 SING N N 90  
A1AN1 C22 H29 SING N N 91  
A1AN1 C22 H30 SING N N 92  
A1AN1 C23 H31 SING N N 93  
A1AN1 C25 H34 SING N N 94  
A1AN1 C25 H33 SING N N 95  
A1AN1 C26 H35 SING N N 96  
A1AN1 C26 H36 SING N N 97  
A1AN1 C28 H39 SING N N 98  
A1AN1 C28 H38 SING N N 99  
A1AN1 C29 H41 SING N N 100 
A1AN1 C29 H40 SING N N 101 
A1AN1 C31 H43 SING N N 102 
A1AN1 C33 H46 SING N N 103 
A1AN1 C33 H47 SING N N 104 
A1AN1 C33 H45 SING N N 105 
A1AN1 C34 H49 SING N N 106 
A1AN1 C34 H50 SING N N 107 
A1AN1 C34 H48 SING N N 108 
A1AN1 C35 H52 SING N N 109 
A1AN1 C35 H51 SING N N 110 
A1AN1 C36 H53 SING N N 111 
A1AN1 C36 H54 SING N N 112 
A1AN1 C37 H56 SING N N 113 
A1AN1 C37 H55 SING N N 114 
A1AN1 C38 H58 SING N N 115 
A1AN1 C38 H57 SING N N 116 
A1AN1 C39 H59 SING N N 117 
A1AN1 N4  H14 SING N N 118 
A1AN1 N5  H32 SING N N 119 
A1AN1 N6  H37 SING N N 120 
A1AN1 N7  H42 SING N N 121 
A1AN1 O12 H44 SING N N 122 
A1AN1 O14 H62 SING N N 123 
A1AN1 O3  H16 SING N N 124 
A1AN1 O5  H64 SING N N 125 
A1AN1 P2  O7  SING N N 126 
A1AN1 P1  O15 SING N N 127 
A1AN1 O7  H60 SING N N 128 
A1AN1 O15 H61 SING N N 129 
# 
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 
A1AN1 SMILES           ACDLabs              12.01 "O=P(O)(O)OCC(C)(C)C(O)C(=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"                                                                                                                                                                                                                                                 
A1AN1 InChI            InChI                1.06  "InChI=1S/C39H63N7O16P2/c1-24-28-8-6-7-27(62-37(53)44-20-18-40-30(47)15-16-42-35(51)33(49)38(2,3)22-60-63(54,55)56)13-14-29(28)32(46-45-24)26-11-9-25(10-12-26)21-31(48)41-17-19-43-36(52)34(50)39(4,5)23-61-64(57,58)59/h9-12,27-28,33-34,46,49-50H,6-8,13-23H2,1-5H3,(H,40,47)(H,41,48)(H,42,51)(H,43,52)(H,44,53)(H2,54,55,56)(H2,57,58,59)/t27-,28-,33-,34-/m0/s1" 
A1AN1 InChIKey         InChI                1.06  YOLLUOFJIOLVFE-XKJABPBFSA-N                                                                                                                                                                                                                                                                                                                                            
A1AN1 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)[C@H](O)C(C)(C)CO[P](O)(O)=O)cc3"                                                                                                                                                                                                                             
A1AN1 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)[CH](O)C(C)(C)CO[P](O)(O)=O)cc3"                                                                                                                                                                                                                                  
A1AN1 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)[C@@H](C(C)(C)COP(=O)(O)O)O"                                                                                                                                                                                                                               
A1AN1 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)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 
A1AN1 "SYSTEMATIC NAME" ACDLabs              12.01 "(7S,10aR)-1-methyl-4-{4-[(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,11-trioxo-2-oxa-7,10-diaza-1lambda~5~-phosphadodecan-12-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]carbamate"                              
A1AN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(7~{S},10~{a}~{R})-4-[4-[2-[2-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]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 
A1AN1 "Create component"   2024-04-18 RCSB 
A1AN1 "Other modification" 2024-04-18 RCSB 
A1AN1 "Modify PCM"         2024-09-27 PDBE 
A1AN1 "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 A1AN1 SER None Crosslinker "Amino-acid side chain" "Any position" P1 OG ? ? 
2 A1AN1 SER None Crosslinker "Amino-acid side chain" "Any position" P2 OG ? ? 
# 
