data_AP8 # _chem_comp.id AP8 _chem_comp.name ;(8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R,9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[FORMYL(MET HYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC-10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAMETHYL-2-OXOOXACYCLOTE TRACOSA-3,5,15,21-TETRAEN-8-YL N,N,O-TRIMETHYLSERINATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C59 H101 N3 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "APLYRONINE A" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-12-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 1076.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AP8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1WUA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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.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 AP8 O13 O13 O 0 1 N N N -10.299 -3.231 17.771 -3.233 -2.618 12.542 O13 AP8 1 AP8 C54 C54 C 0 1 N N N -10.018 -3.094 16.601 -4.214 -2.985 11.903 C54 AP8 2 AP8 C55 C55 C 0 1 N N S -11.024 -3.287 15.499 -5.634 -2.576 12.270 C55 AP8 3 AP8 C56 C56 C 0 1 N N N -12.456 -3.151 16.021 -6.637 -3.652 11.869 C56 AP8 4 AP8 O14 O14 O 0 1 N N N -12.785 -4.141 17.008 -6.344 -4.871 12.542 O14 AP8 5 AP8 C57 C57 C 0 1 N N N -13.507 -3.620 18.128 -7.244 -5.903 12.166 C57 AP8 6 AP8 N3 N3 N 0 1 N N N -10.910 -4.597 14.847 -5.993 -1.301 11.701 N3 AP8 7 AP8 C59 C59 C 0 1 N N N -10.686 -5.826 15.594 -5.914 -1.332 10.234 C59 AP8 8 AP8 C58 C58 C 0 1 N N N -11.017 -4.692 13.396 -5.135 -0.226 12.220 C58 AP8 9 AP8 O3 O3 O 0 1 N N N -8.666 -2.765 16.219 -4.178 -3.782 10.798 O3 AP8 10 AP8 C7 C7 C 0 1 N N R -7.697 -2.594 17.255 -2.876 -4.205 10.379 C7 AP8 11 AP8 C6 C6 C 0 1 N N N -6.713 -1.555 16.723 -3.036 -5.031 9.093 C6 AP8 12 AP8 C5 C5 C 0 1 N N N -7.379 -0.209 16.653 -3.360 -4.152 7.914 C5 AP8 13 AP8 C4 C4 C 0 1 N N N -6.904 0.811 17.362 -2.468 -3.832 6.964 C4 AP8 14 AP8 C3 C3 C 0 1 N N N -7.599 2.077 17.325 -2.784 -2.979 5.841 C3 AP8 15 AP8 C2 C2 C 0 1 N N N -7.244 3.002 18.182 -1.878 -2.626 4.919 C2 AP8 16 AP8 C1 C1 C 0 1 N N N -7.936 4.277 18.317 -2.283 -1.752 3.797 C1 AP8 17 AP8 O1 O1 O 0 1 N N N -8.827 4.707 17.592 -3.411 -1.326 3.607 O1 AP8 18 AP8 O2 O2 O 0 1 N N N -7.524 4.959 19.489 -1.180 -1.524 3.033 O2 AP8 19 AP8 C8 C8 C 0 1 N N S -7.028 -3.932 17.563 -2.183 -4.959 11.542 C8 AP8 20 AP8 C35 C35 C 0 1 N N N -6.433 -4.563 16.302 -3.015 -6.167 12.011 C35 AP8 21 AP8 C9 C9 C 0 1 N N R -5.954 -3.874 18.661 -0.725 -5.407 11.245 C9 AP8 22 AP8 O4 O4 O 0 1 N N N -5.390 -5.193 18.849 -0.130 -5.890 12.455 O4 AP8 23 AP8 C10 C10 C 0 1 N N R -6.427 -3.303 19.999 0.203 -4.344 10.595 C10 AP8 24 AP8 C36 C36 C 0 1 N N N -5.293 -3.395 21.019 1.569 -4.973 10.279 C36 AP8 25 AP8 C11 C11 C 0 1 N N N -7.722 -3.978 20.485 0.369 -3.079 11.466 C11 AP8 26 AP8 C12 C12 C 0 1 N N N -8.166 -3.562 21.878 1.170 -1.917 10.850 C12 AP8 27 AP8 C13 C13 C 0 1 N N S -8.503 -2.071 22.064 0.506 -1.259 9.629 C13 AP8 28 AP8 O5 O5 O 0 1 N N N -8.912 -1.873 23.420 0.617 -2.129 8.503 O5 AP8 29 AP8 C53 C53 C 0 1 N N N -9.175 -0.515 23.779 -0.032 -1.585 7.364 C53 AP8 30 AP8 C14 C14 C 0 1 N N N -9.562 -1.628 21.083 1.141 0.096 9.329 C14 AP8 31 AP8 C37 C37 C 0 1 N N N -10.885 -2.346 21.123 0.538 1.247 10.092 C37 AP8 32 AP8 C15 C15 C 0 1 N N N -9.321 -0.628 20.198 2.146 0.233 8.440 C15 AP8 33 AP8 C16 C16 C 0 1 N N N -10.297 -0.122 19.143 2.889 1.492 8.085 C16 AP8 34 AP8 C17 C17 C 0 1 N N R -10.558 1.377 19.284 2.335 2.227 6.844 C17 AP8 35 AP8 C38 C38 C 0 1 N N N -11.265 1.925 18.045 3.116 3.533 6.660 C38 AP8 36 AP8 C18 C18 C 0 1 N N N -11.352 1.601 20.569 2.365 1.322 5.586 C18 AP8 37 AP8 C19 C19 C 0 1 N N R -11.715 3.043 20.899 1.914 2.011 4.288 C19 AP8 38 AP8 O6 O6 O 0 1 N N N -12.522 2.984 22.087 2.970 2.814 3.763 O6 AP8 39 AP8 C52 C52 C 0 1 N N N -13.249 4.181 22.402 2.571 3.483 2.577 C52 AP8 40 AP8 C20 C20 C 0 1 N N N -10.483 3.884 21.193 1.546 0.995 3.241 C20 AP8 41 AP8 C21 C21 C 0 1 N N N -10.322 5.098 20.663 0.366 0.984 2.603 C21 AP8 42 AP8 C22 C22 C 0 1 N N N -9.099 5.948 21.000 -0.007 -0.022 1.550 C22 AP8 43 AP8 C23 C23 C 0 1 N N S -8.177 6.192 19.807 -1.350 -0.696 1.861 C23 AP8 44 AP8 C24 C24 C 0 1 N N S -7.055 7.207 20.099 -1.784 -1.586 0.700 C24 AP8 45 AP8 C39 C39 C 0 1 N N N -6.106 6.704 21.194 -2.015 -0.722 -0.547 C39 AP8 46 AP8 C25 C25 C 0 1 N N S -6.301 7.556 18.813 -0.755 -2.724 0.456 C25 AP8 47 AP8 O7 O7 O 0 1 N N N -7.211 8.185 17.875 -0.591 -3.434 1.688 O7 AP8 48 AP8 C26 C26 C 0 1 N N S -5.089 8.489 19.005 -1.110 -3.734 -0.673 C26 AP8 49 AP8 C40 C40 C 0 1 N N N -4.283 8.578 17.706 -0.049 -4.833 -0.805 C40 AP8 50 AP8 C27 C27 C 0 1 N N N -5.484 9.882 19.505 -2.519 -4.341 -0.432 C27 AP8 51 AP8 C28 C28 C 0 1 N N N -4.279 10.646 20.066 -3.022 -5.222 -1.586 C28 AP8 52 AP8 C29 C29 C 0 1 N N R -4.595 12.130 20.275 -4.396 -5.884 -1.371 C29 AP8 53 AP8 O8 O8 O 0 1 N N N -5.700 12.260 21.177 -5.355 -4.883 -1.025 O8 AP8 54 AP8 C47 C47 C 0 1 N N N -6.911 12.820 20.626 -5.635 -3.967 -1.996 C47 AP8 55 AP8 C48 C48 C 0 1 N N S -8.031 13.033 21.590 -6.656 -2.934 -1.540 C48 AP8 56 AP8 C49 C49 C 0 1 N N N -8.476 11.647 22.035 -6.146 -2.191 -0.316 C49 AP8 57 AP8 N2 N2 N 0 1 N N N -9.123 13.787 20.991 -7.937 -3.530 -1.258 N2 AP8 58 AP8 C51 C51 C 0 1 N N N -10.066 13.131 20.093 -8.490 -4.193 -2.448 C51 AP8 59 AP8 C50 C50 C 0 1 N N N -9.266 15.205 21.300 -8.893 -2.528 -0.763 C50 AP8 60 AP8 O12 O12 O 0 1 N N N -6.994 13.058 19.443 -5.131 -3.949 -3.114 O12 AP8 61 AP8 C30 C30 C 0 1 N N S -3.413 12.898 20.866 -4.940 -6.770 -2.524 C30 AP8 62 AP8 C41 C41 C 0 1 N N N -3.203 12.617 22.352 -6.317 -7.382 -2.214 C41 AP8 63 AP8 C31 C31 C 0 1 N N R -3.543 14.406 20.590 -3.956 -7.880 -2.991 C31 AP8 64 AP8 O9 O9 O 0 1 N N N -3.612 14.523 19.162 -4.431 -8.399 -4.239 O9 AP8 65 AP8 C45 C45 C 0 1 N N N -4.673 15.285 18.567 -4.603 -7.478 -5.228 C45 AP8 66 AP8 O11 O11 O 0 1 N N N -5.461 15.838 19.318 -3.969 -6.442 -5.375 O11 AP8 67 AP8 C46 C46 C 0 1 N N N -4.665 15.309 17.077 -5.708 -7.922 -6.138 C46 AP8 68 AP8 C32 C32 C 0 1 N N R -2.367 15.238 21.119 -3.740 -9.044 -1.989 C32 AP8 69 AP8 C42 C42 C 0 1 N N N -2.516 16.708 20.723 -3.185 -8.541 -0.650 C42 AP8 70 AP8 C33 C33 C 0 1 N N N -1.040 14.673 20.619 -2.812 -10.109 -2.530 C33 AP8 71 AP8 C34 C34 C 0 1 N N N -0.060 14.375 21.492 -3.169 -11.388 -2.700 C34 AP8 72 AP8 N1 N1 N 0 1 N N N 1.101 13.864 21.186 -2.319 -12.332 -3.188 N1 AP8 73 AP8 C44 C44 C 0 1 N N N 1.421 13.608 19.789 -2.772 -13.712 -3.350 C44 AP8 74 AP8 C43 C43 C 0 1 N N N 1.915 13.552 22.131 -1.013 -11.984 -3.534 C43 AP8 75 AP8 O10 O10 O 0 1 N N N 3.011 12.996 21.930 -0.134 -12.711 -3.983 O10 AP8 76 AP8 H55 H55 H 0 1 N N N -10.803 -2.499 14.764 -5.653 -2.434 13.356 H55 AP8 77 AP8 H561 1H56 H 0 0 N N N -13.136 -3.292 15.168 -7.657 -3.355 12.135 H561 AP8 78 AP8 H562 2H56 H 0 0 N N N -12.566 -2.156 16.478 -6.596 -3.839 10.791 H562 AP8 79 AP8 H573 3H57 H 0 0 N N N -14.305 -4.323 18.409 -8.256 -5.638 12.482 H573 AP8 80 AP8 H572 2H57 H 0 0 N N N -13.951 -2.650 17.859 -6.939 -6.843 12.634 H572 AP8 81 AP8 H571 1H57 H 0 0 N N N -12.821 -3.486 18.977 -7.222 -6.016 11.079 H571 AP8 82 AP8 H593 3H59 H 0 0 N N N -11.517 -5.984 16.297 -6.625 -2.059 9.834 H593 AP8 83 AP8 H592 2H59 H 0 0 N N N -9.742 -5.748 16.153 -4.907 -1.613 9.915 H592 AP8 84 AP8 H591 1H59 H 0 0 N N N -10.629 -6.675 14.896 -6.150 -0.347 9.822 H591 AP8 85 AP8 H583 3H58 H 0 0 N N N -10.523 -5.612 13.052 -5.500 0.745 11.876 H583 AP8 86 AP8 H582 2H58 H 0 0 N N N -10.531 -3.820 12.935 -4.108 -0.361 11.869 H582 AP8 87 AP8 H581 1H58 H 0 0 N N N -12.078 -4.716 13.107 -5.136 -0.236 13.313 H581 AP8 88 AP8 H7 H7 H 0 1 N N N -8.137 -2.251 18.203 -2.317 -3.288 10.160 H7 AP8 89 AP8 H62 H62 H 0 1 N N N -6.384 -1.850 15.716 -3.849 -5.759 9.201 H62 AP8 90 AP8 H61 H61 H 0 1 N N N -5.845 -1.497 17.396 -2.124 -5.597 8.878 H61 AP8 91 AP8 H5 H5 H 0 1 N N N -8.246 -0.070 16.025 -4.375 -3.766 7.862 H5 AP8 92 AP8 H4 H4 H 0 1 N N N -6.011 0.694 17.958 -1.453 -4.215 7.031 H4 AP8 93 AP8 H3 H3 H 0 1 N N N -8.389 2.256 16.611 -3.809 -2.622 5.771 H3 AP8 94 AP8 H2 H2 H 0 1 N N N -6.395 2.810 18.821 -0.848 -2.964 4.968 H2 AP8 95 AP8 H8 H8 H 0 1 N N N -7.842 -4.561 17.953 -2.165 -4.281 12.406 H8 AP8 96 AP8 H353 3H35 H 0 0 N N N -7.118 -5.334 15.920 -2.762 -6.431 13.042 H353 AP8 97 AP8 H352 2H35 H 0 0 N N N -5.463 -5.022 16.544 -4.084 -5.938 11.967 H352 AP8 98 AP8 H351 1H35 H 0 0 N N N -6.290 -3.787 15.535 -2.823 -7.037 11.376 H351 AP8 99 AP8 H9 H9 H 0 1 N N N -5.193 -3.165 18.304 -0.762 -6.272 10.572 H9 AP8 100 AP8 HO4 HO4 H 0 1 N N N -5.266 -5.608 18.004 -0.700 -6.608 12.767 HO4 AP8 101 AP8 H10 H10 H 0 1 N N N -6.683 -2.241 19.867 -0.248 -4.067 9.639 H10 AP8 102 AP8 H363 3H36 H 0 0 N N N -5.408 -4.314 21.613 2.285 -4.204 9.976 H363 AP8 103 AP8 H362 2H36 H 0 0 N N N -5.328 -2.520 21.685 1.967 -5.489 11.158 H362 AP8 104 AP8 H361 1H36 H 0 0 N N N -4.327 -3.417 20.493 1.478 -5.699 9.466 H361 AP8 105 AP8 H111 1H11 H 0 0 N N N -7.518 -5.058 20.528 0.866 -3.356 12.405 H111 AP8 106 AP8 H112 2H11 H 0 0 N N N -8.525 -3.711 19.782 -0.615 -2.689 11.749 H112 AP8 107 AP8 H121 1H12 H 0 0 N N N -7.308 -3.760 22.537 1.295 -1.168 11.643 H121 AP8 108 AP8 H122 2H12 H 0 0 N N N -9.074 -4.135 22.117 2.178 -2.263 10.591 H122 AP8 109 AP8 H13 H13 H 0 1 N N N -7.617 -1.452 21.859 -0.566 -1.125 9.815 H13 AP8 110 AP8 H533 3H53 H 0 0 N N N -10.125 -0.194 23.328 0.696 -1.439 6.564 H533 AP8 111 AP8 H532 2H53 H 0 0 N N N -8.360 0.126 23.412 -0.496 -0.632 7.629 H532 AP8 112 AP8 H531 1H53 H 0 0 N N N -9.243 -0.431 24.874 -0.804 -2.282 7.029 H531 AP8 113 AP8 H373 3H37 H 0 0 N N N -10.794 -3.310 20.602 1.324 1.774 10.622 H373 AP8 114 AP8 H372 2H37 H 0 0 N N N -11.651 -1.731 20.627 -0.192 0.863 10.798 H372 AP8 115 AP8 H371 1H37 H 0 0 N N N -11.176 -2.521 22.169 0.048 1.919 9.394 H371 AP8 116 AP8 H15 H15 H 0 1 N N N -8.354 -0.149 20.246 2.515 -0.655 7.930 H15 AP8 117 AP8 H161 1H16 H 0 0 N N N -11.252 -0.651 19.277 2.910 2.172 8.945 H161 AP8 118 AP8 H162 2H16 H 0 0 N N N -9.871 -0.314 18.147 3.940 1.222 7.913 H162 AP8 119 AP8 H17 H17 H 0 1 N N N -9.611 1.932 19.356 1.289 2.495 7.042 H17 AP8 120 AP8 H383 3H38 H 0 0 N N N -11.144 1.218 17.211 2.653 4.152 5.887 H383 AP8 121 AP8 H382 2H38 H 0 0 N N N -10.825 2.895 17.771 3.135 4.104 7.593 H382 AP8 122 AP8 H381 1H38 H 0 0 N N N -12.335 2.057 18.261 4.148 3.325 6.362 H381 AP8 123 AP8 H181 1H18 H 0 0 N N N -10.695 1.267 21.385 1.709 0.462 5.772 H181 AP8 124 AP8 H182 2H18 H 0 0 N N N -12.294 1.042 20.471 3.383 0.930 5.459 H182 AP8 125 AP8 H19 H19 H 0 1 N N N -12.233 3.505 20.045 1.065 2.674 4.493 H19 AP8 126 AP8 H523 3H52 H 0 0 N N N -14.209 4.178 21.865 1.889 4.299 2.830 H523 AP8 127 AP8 H522 2H52 H 0 0 N N N -12.660 5.059 22.097 2.076 2.774 1.908 H522 AP8 128 AP8 H521 1H52 H 0 0 N N N -13.435 4.223 23.485 3.456 3.890 2.083 H521 AP8 129 AP8 H20 H20 H 0 1 N N N -9.719 3.489 21.847 2.291 0.242 2.997 H20 AP8 130 AP8 H21 H21 H 0 1 N N N -11.068 5.485 19.985 -0.372 1.749 2.833 H21 AP8 131 AP8 H221 1H22 H 0 0 N N N -8.517 5.396 21.753 -0.071 0.503 0.589 H221 AP8 132 AP8 H222 2H22 H 0 0 N N N -9.451 6.924 21.366 0.778 -0.784 1.460 H222 AP8 133 AP8 H23 H23 H 0 1 N N N -8.807 6.585 18.995 -2.113 0.072 2.043 H23 AP8 134 AP8 H24 H24 H 0 1 N N N -7.520 8.128 20.482 -2.746 -2.037 0.982 H24 AP8 135 AP8 H393 3H39 H 0 0 N N N -6.464 5.735 21.572 -3.036 -0.822 -0.926 H393 AP8 136 AP8 H392 2H39 H 0 0 N N N -6.078 7.432 22.018 -1.340 -1.028 -1.354 H392 AP8 137 AP8 H391 1H39 H 0 0 N N N -5.095 6.584 20.777 -1.830 0.337 -0.341 H391 AP8 138 AP8 H25 H25 H 0 1 N N N -5.908 6.600 18.438 0.210 -2.256 0.221 H25 AP8 139 AP8 HO7 HO7 H 0 1 N N N -8.053 8.323 18.293 0.362 -3.563 1.801 HO7 AP8 140 AP8 H26 H26 H 0 1 N N N -4.459 8.048 19.792 -1.164 -3.187 -1.623 H26 AP8 141 AP8 H403 3H40 H 0 0 N N N -3.622 7.702 17.624 0.037 -5.409 0.123 H403 AP8 142 AP8 H402 2H40 H 0 0 N N N -3.677 9.496 17.713 -0.287 -5.527 -1.616 H402 AP8 143 AP8 H401 1H40 H 0 0 N N N -4.971 8.599 16.848 0.934 -4.419 -1.044 H401 AP8 144 AP8 H271 1H27 H 0 0 N N N -6.221 9.761 20.312 -2.503 -4.930 0.494 H271 AP8 145 AP8 H272 2H27 H 0 0 N N N -5.904 10.453 18.664 -3.229 -3.528 -0.271 H272 AP8 146 AP8 H281 1H28 H 0 0 N N N -3.455 10.569 19.341 -2.301 -6.043 -1.698 H281 AP8 147 AP8 H282 2H28 H 0 0 N N N -4.001 10.205 21.034 -3.002 -4.671 -2.531 H282 AP8 148 AP8 H29 H29 H 0 1 N N N -4.829 12.552 19.286 -4.306 -6.515 -0.480 H29 AP8 149 AP8 H48 H48 H 0 1 N N N -7.702 13.635 22.450 -6.814 -2.241 -2.373 H48 AP8 150 AP8 H493 3H49 H 0 0 N N N -9.442 11.722 22.555 -6.820 -2.322 0.537 H493 AP8 151 AP8 H492 2H49 H 0 0 N N N -7.724 11.222 22.716 -5.157 -2.555 -0.016 H492 AP8 152 AP8 H491 1H49 H 0 0 N N N -8.583 10.996 21.155 -6.058 -1.118 -0.518 H491 AP8 153 AP8 H513 3H51 H 0 0 N N N -9.653 12.164 19.771 -7.887 -5.067 -2.705 H513 AP8 154 AP8 H512 2H51 H 0 0 N N N -10.238 13.768 19.213 -8.492 -3.505 -3.298 H512 AP8 155 AP8 H511 1H51 H 0 0 N N N -11.019 12.966 20.618 -9.517 -4.517 -2.258 H511 AP8 156 AP8 H503 3H50 H 0 0 N N N -10.196 15.586 20.852 -9.550 -2.975 -0.012 H503 AP8 157 AP8 H502 2H50 H 0 0 N N N -8.408 15.758 20.890 -9.506 -2.151 -1.587 H502 AP8 158 AP8 H501 1H50 H 0 0 N N N -9.302 15.341 22.391 -8.360 -1.689 -0.310 H501 AP8 159 AP8 H30 H30 H 0 1 N N N -2.511 12.530 20.356 -5.128 -6.103 -3.378 H30 AP8 160 AP8 H413 3H41 H 0 0 N N N -4.042 13.036 22.926 -6.638 -8.073 -2.999 H413 AP8 161 AP8 H412 2H41 H 0 0 N N N -2.263 13.082 22.684 -6.312 -7.914 -1.258 H412 AP8 162 AP8 H411 1H41 H 0 0 N N N -3.152 11.531 22.517 -7.082 -6.601 -2.146 H411 AP8 163 AP8 H31 H31 H 0 1 N N N -4.429 14.799 21.110 -2.985 -7.416 -3.205 H31 AP8 164 AP8 H46 H46 H 0 1 N N N -5.561 14.797 16.698 -6.642 -7.999 -5.577 H46 AP8 165 AP8 H462 2H46 H 0 0 N N N -3.765 14.796 16.707 -5.451 -8.882 -6.592 H462 AP8 166 AP8 H461 1H46 H 0 0 N N N -4.663 16.352 16.727 -5.840 -7.185 -6.935 H461 AP8 167 AP8 H32 H32 H 0 1 N N N -2.374 15.181 22.217 -4.718 -9.489 -1.769 H32 AP8 168 AP8 H423 3H42 H 0 0 N N N -3.446 16.841 20.150 -3.820 -7.747 -0.242 H423 AP8 169 AP8 H422 2H42 H 0 0 N N N -1.658 17.010 20.105 -3.157 -9.352 0.086 H422 AP8 170 AP8 H421 1H42 H 0 0 N N N -2.552 17.331 21.629 -2.167 -8.148 -0.745 H421 AP8 171 AP8 H33 H33 H 0 1 N N N -0.887 14.512 19.562 -1.800 -9.800 -2.785 H33 AP8 172 AP8 H34 H34 H 0 1 N N N -0.251 14.576 22.536 -4.162 -11.748 -2.458 H34 AP8 173 AP8 H443 3H44 H 0 0 N N N 1.972 12.659 19.707 -3.630 -13.904 -2.701 H443 AP8 174 AP8 H442 2H44 H 0 0 N N N 2.042 14.428 19.399 -1.969 -14.406 -3.087 H442 AP8 175 AP8 H441 1H44 H 0 0 N N N 0.491 13.543 19.205 -3.067 -13.893 -4.387 H441 AP8 176 AP8 H43 H43 H 0 1 N N N 1.635 13.783 23.148 -0.814 -10.912 -3.359 H43 AP8 177 # # 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 AP8 O13 C54 DOUB N N 1 AP8 C54 C55 SING N N 2 AP8 C54 O3 SING N N 3 AP8 C55 C56 SING N N 4 AP8 C55 N3 SING N N 5 AP8 C55 H55 SING N N 6 AP8 C56 O14 SING N N 7 AP8 C56 H561 SING N N 8 AP8 C56 H562 SING N N 9 AP8 O14 C57 SING N N 10 AP8 C57 H573 SING N N 11 AP8 C57 H572 SING N N 12 AP8 C57 H571 SING N N 13 AP8 N3 C59 SING N N 14 AP8 N3 C58 SING N N 15 AP8 C59 H593 SING N N 16 AP8 C59 H592 SING N N 17 AP8 C59 H591 SING N N 18 AP8 C58 H583 SING N N 19 AP8 C58 H582 SING N N 20 AP8 C58 H581 SING N N 21 AP8 O3 C7 SING N N 22 AP8 C7 C6 SING N N 23 AP8 C7 C8 SING N N 24 AP8 C7 H7 SING N N 25 AP8 C6 C5 SING N N 26 AP8 C6 H62 SING N N 27 AP8 C6 H61 SING N N 28 AP8 C5 C4 DOUB N E 29 AP8 C5 H5 SING N N 30 AP8 C4 C3 SING N N 31 AP8 C4 H4 SING N N 32 AP8 C3 C2 DOUB N E 33 AP8 C3 H3 SING N N 34 AP8 C2 C1 SING N N 35 AP8 C2 H2 SING N N 36 AP8 C1 O1 DOUB N N 37 AP8 C1 O2 SING N N 38 AP8 O2 C23 SING N N 39 AP8 C8 C35 SING N N 40 AP8 C8 C9 SING N N 41 AP8 C8 H8 SING N N 42 AP8 C35 H353 SING N N 43 AP8 C35 H352 SING N N 44 AP8 C35 H351 SING N N 45 AP8 C9 O4 SING N N 46 AP8 C9 C10 SING N N 47 AP8 C9 H9 SING N N 48 AP8 O4 HO4 SING N N 49 AP8 C10 C36 SING N N 50 AP8 C10 C11 SING N N 51 AP8 C10 H10 SING N N 52 AP8 C36 H363 SING N N 53 AP8 C36 H362 SING N N 54 AP8 C36 H361 SING N N 55 AP8 C11 C12 SING N N 56 AP8 C11 H111 SING N N 57 AP8 C11 H112 SING N N 58 AP8 C12 C13 SING N N 59 AP8 C12 H121 SING N N 60 AP8 C12 H122 SING N N 61 AP8 C13 O5 SING N N 62 AP8 C13 C14 SING N N 63 AP8 C13 H13 SING N N 64 AP8 O5 C53 SING N N 65 AP8 C53 H533 SING N N 66 AP8 C53 H532 SING N N 67 AP8 C53 H531 SING N N 68 AP8 C14 C37 SING N N 69 AP8 C14 C15 DOUB N E 70 AP8 C37 H373 SING N N 71 AP8 C37 H372 SING N N 72 AP8 C37 H371 SING N N 73 AP8 C15 C16 SING N N 74 AP8 C15 H15 SING N N 75 AP8 C16 C17 SING N N 76 AP8 C16 H161 SING N N 77 AP8 C16 H162 SING N N 78 AP8 C17 C38 SING N N 79 AP8 C17 C18 SING N N 80 AP8 C17 H17 SING N N 81 AP8 C38 H383 SING N N 82 AP8 C38 H382 SING N N 83 AP8 C38 H381 SING N N 84 AP8 C18 C19 SING N N 85 AP8 C18 H181 SING N N 86 AP8 C18 H182 SING N N 87 AP8 C19 O6 SING N N 88 AP8 C19 C20 SING N N 89 AP8 C19 H19 SING N N 90 AP8 O6 C52 SING N N 91 AP8 C52 H523 SING N N 92 AP8 C52 H522 SING N N 93 AP8 C52 H521 SING N N 94 AP8 C20 C21 DOUB N E 95 AP8 C20 H20 SING N N 96 AP8 C21 C22 SING N N 97 AP8 C21 H21 SING N N 98 AP8 C22 C23 SING N N 99 AP8 C22 H221 SING N N 100 AP8 C22 H222 SING N N 101 AP8 C23 C24 SING N N 102 AP8 C23 H23 SING N N 103 AP8 C24 C39 SING N N 104 AP8 C24 C25 SING N N 105 AP8 C24 H24 SING N N 106 AP8 C39 H393 SING N N 107 AP8 C39 H392 SING N N 108 AP8 C39 H391 SING N N 109 AP8 C25 O7 SING N N 110 AP8 C25 C26 SING N N 111 AP8 C25 H25 SING N N 112 AP8 O7 HO7 SING N N 113 AP8 C26 C40 SING N N 114 AP8 C26 C27 SING N N 115 AP8 C26 H26 SING N N 116 AP8 C40 H403 SING N N 117 AP8 C40 H402 SING N N 118 AP8 C40 H401 SING N N 119 AP8 C27 C28 SING N N 120 AP8 C27 H271 SING N N 121 AP8 C27 H272 SING N N 122 AP8 C28 C29 SING N N 123 AP8 C28 H281 SING N N 124 AP8 C28 H282 SING N N 125 AP8 C29 O8 SING N N 126 AP8 C29 C30 SING N N 127 AP8 C29 H29 SING N N 128 AP8 O8 C47 SING N N 129 AP8 C47 C48 SING N N 130 AP8 C47 O12 DOUB N N 131 AP8 C48 C49 SING N N 132 AP8 C48 N2 SING N N 133 AP8 C48 H48 SING N N 134 AP8 C49 H493 SING N N 135 AP8 C49 H492 SING N N 136 AP8 C49 H491 SING N N 137 AP8 N2 C51 SING N N 138 AP8 N2 C50 SING N N 139 AP8 C51 H513 SING N N 140 AP8 C51 H512 SING N N 141 AP8 C51 H511 SING N N 142 AP8 C50 H503 SING N N 143 AP8 C50 H502 SING N N 144 AP8 C50 H501 SING N N 145 AP8 C30 C41 SING N N 146 AP8 C30 C31 SING N N 147 AP8 C30 H30 SING N N 148 AP8 C41 H413 SING N N 149 AP8 C41 H412 SING N N 150 AP8 C41 H411 SING N N 151 AP8 C31 O9 SING N N 152 AP8 C31 C32 SING N N 153 AP8 C31 H31 SING N N 154 AP8 O9 C45 SING N N 155 AP8 C45 O11 DOUB N N 156 AP8 C45 C46 SING N N 157 AP8 C46 H46 SING N N 158 AP8 C46 H462 SING N N 159 AP8 C46 H461 SING N N 160 AP8 C32 C42 SING N N 161 AP8 C32 C33 SING N N 162 AP8 C32 H32 SING N N 163 AP8 C42 H423 SING N N 164 AP8 C42 H422 SING N N 165 AP8 C42 H421 SING N N 166 AP8 C33 C34 DOUB N E 167 AP8 C33 H33 SING N N 168 AP8 C34 N1 SING N N 169 AP8 C34 H34 SING N N 170 AP8 N1 C44 SING N N 171 AP8 N1 C43 SING N N 172 AP8 C44 H443 SING N N 173 AP8 C44 H442 SING N N 174 AP8 C44 H441 SING N N 175 AP8 C43 O10 DOUB N N 176 AP8 C43 H43 SING N N 177 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor AP8 SMILES ACDLabs 10.04 "O=CN(\C=C\C(C)C(OC(=O)C)C(C)C(OC(=O)C(N(C)C)C)CCC(C)C(O)C(C)C1OC(=O)C=CC=CCC(OC(=O)C(N(C)C)COC)C(C)C(O)C(C)CCC(OC)C(=CCC(CC(OC)C=CC1)C)C)C" AP8 SMILES_CANONICAL CACTVS 3.341 "COC[C@H](N(C)C)C(=O)O[C@@H]1C\C=C\C=C\C(=O)O[C@@H](C/C=C/[C@@H](C[C@H](C)C/C=C(C)/[C@H](CC[C@@H](C)[C@@H](O)[C@@H]1C)OC)OC)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O" AP8 SMILES CACTVS 3.341 "COC[CH](N(C)C)C(=O)O[CH]1CC=CC=CC(=O)O[CH](CC=C[CH](C[CH](C)CC=C(C)[CH](CC[CH](C)[CH](O)[CH]1C)OC)OC)[CH](C)[CH](O)[CH](C)CC[CH](OC(=O)[CH](C)N(C)C)[CH](C)[CH](OC(C)=O)[CH](C)C=CN(C)C=O" AP8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1CC[C@@H](/C(=C/C[C@H](C[C@H](\C=C\C[C@H](OC(=O)\C=C\C=C\C[C@H]([C@H]([C@@H]1O)C)OC(=O)[C@H](COC)N(C)C)[C@@H](C)[C@H]([C@@H](C)CC[C@H]([C@H](C)[C@@H]([C@H](C)\C=C\N(C)C=O)OC(=O)C)OC(=O)[C@H](C)N(C)C)O)OC)C)/C)OC" AP8 SMILES "OpenEye OEToolkits" 1.5.0 "CC1CCC(C(=CCC(CC(C=CCC(OC(=O)C=CC=CCC(C(C1O)C)OC(=O)C(COC)N(C)C)C(C)C(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(C)N(C)C)O)OC)C)C)OC" AP8 InChI InChI 1.03 "InChI=1S/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50+,51+,52-,53-,55+,56-,57-/m1/s1" AP8 InChIKey InChI 1.03 JMXMEKJLQWJRHY-GDEZZODWSA-N # # 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 AP8 "SYSTEMATIC NAME" ACDLabs 10.04 "(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-{(1S,2S,3S,6R,7S,8R,9R,10E)-8-(acetyloxy)-6-[(N,N-dimethyl-L-alanyl)oxy]-11-[formyl(methyl)amino]-2-hydroxy-1,3,7,9-tetramethylundec-10-en-1-yl}-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxooxacyclotetracosa-3,5,15,21-tetraen-8-yl N,N,O-trimethyl-L-serinate" AP8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(E,2S,3S,4S,7R,8S,9R,10R)-9-acetyloxy-7-[(2S)-2-dimethylaminopropanoyl]oxy-3-hydroxy-12-(methanoyl-methyl-amino)-4,8,10-trimethyl-dodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-dimethylamino-3-methoxy-propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AP8 "Create component" 2004-12-17 RCSB AP8 "Modify descriptor" 2011-06-04 RCSB AP8 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AP8 _pdbx_chem_comp_synonyms.name "APLYRONINE A" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##