data_FK5
# 
_chem_comp.id                                    FK5 
_chem_comp.name                                  8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H69 N O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         K506 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        804.018 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FK5 
_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        1BKF 
_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 
FK5 C1   C1   C 0 1 N N N 20.129 28.996 22.050 2.456  -0.849 0.894  C1   FK5 1   
FK5 C2   C2   C 0 1 N N S 18.679 29.468 22.442 3.758  -1.369 0.345  C2   FK5 2   
FK5 C3   C3   C 0 1 N N N 17.917 29.449 21.091 4.919  -0.734 1.126  C3   FK5 3   
FK5 C4   C4   C 0 1 N N N 18.380 30.641 20.268 6.236  -1.274 0.560  C4   FK5 4   
FK5 C5   C5   C 0 1 N N N 18.306 32.067 20.894 6.354  -0.855 -0.907 C5   FK5 5   
FK5 C6   C6   C 0 1 N N N 19.076 31.952 22.182 5.195  -1.464 -1.705 C6   FK5 6   
FK5 C8   C8   C 0 1 N N N 18.271 30.875 24.316 2.973  -0.418 -1.786 C8   FK5 7   
FK5 C9   C9   C 0 1 N N N 17.791 32.150 24.988 3.004  -0.352 -3.277 C9   FK5 8   
FK5 C10  C10  C 0 1 N N R 18.868 32.677 25.976 2.056  0.584  -3.995 C10  FK5 9   
FK5 C11  C11  C 0 1 N N R 19.318 31.559 26.896 2.708  1.077  -5.287 C11  FK5 10  
FK5 C12  C12  C 0 1 N N N 20.560 32.043 27.659 1.724  2.014  -6.004 C12  FK5 11  
FK5 C13  C13  C 0 1 N N S 21.603 32.419 26.653 0.410  1.251  -6.217 C13  FK5 12  
FK5 C14  C14  C 0 1 N N R 21.074 33.591 25.819 -0.098 0.748  -4.863 C14  FK5 13  
FK5 C15  C15  C 0 1 N N S 22.111 34.147 24.863 -1.398 -0.038 -5.085 C15  FK5 14  
FK5 C16  C16  C 0 1 N N N 22.310 35.615 25.197 -2.127 -0.227 -3.768 C16  FK5 15  
FK5 C17  C17  C 0 1 N N S 23.747 35.990 25.525 -3.244 0.755  -3.472 C17  FK5 16  
FK5 C18  C18  C 0 1 N N N 24.954 35.030 25.353 -4.432 -0.006 -2.868 C18  FK5 17  
FK5 C19  C19  C 0 1 N N N 25.709 34.527 24.094 -4.682 0.441  -1.449 C19  FK5 18  
FK5 C20  C20  C 0 1 N N N 26.376 33.458 24.368 -4.551 -0.424 -0.475 C20  FK5 19  
FK5 C21  C21  C 0 1 N N R 27.279 32.566 23.588 -4.791 -0.073 0.963  C21  FK5 20  
FK5 C22  C22  C 0 1 N N N 26.577 31.204 23.493 -4.115 -1.093 1.851  C22  FK5 21  
FK5 C23  C23  C 0 1 N N N 25.690 31.165 22.255 -2.655 -0.953 2.199  C23  FK5 22  
FK5 C24  C24  C 0 1 N N S 24.750 29.927 22.188 -2.052 -2.344 2.388  C24  FK5 23  
FK5 C25  C25  C 0 1 N N R 23.327 30.319 22.369 -0.755 -2.520 1.621  C25  FK5 24  
FK5 C26  C26  C 0 1 N N S 22.440 29.148 22.590 0.204  -1.337 1.751  C26  FK5 25  
FK5 C27  C27  C 0 1 N N N 22.931 28.254 23.649 0.539  -1.093 3.200  C27  FK5 26  
FK5 C28  C28  C 0 1 N N N 23.154 26.985 23.257 0.293  0.073  3.742  C28  FK5 27  
FK5 C29  C29  C 0 1 N N R 23.692 25.889 24.048 0.475  0.269  5.225  C29  FK5 28  
FK5 C30  C30  C 0 1 N N N 22.724 24.708 24.156 1.640  1.229  5.473  C30  FK5 29  
FK5 C31  C31  C 0 1 N N R 23.467 23.511 24.843 1.825  1.428  6.979  C31  FK5 30  
FK5 C32  C32  C 0 1 N N R 24.750 23.147 24.151 0.544  2.015  7.577  C32  FK5 31  
FK5 C33  C33  C 0 1 N N N 25.683 24.282 24.023 -0.620 1.055  7.328  C33  FK5 32  
FK5 C34  C34  C 0 1 N N N 25.043 25.561 23.426 -0.805 0.856  5.823  C34  FK5 33  
FK5 C35  C35  C 0 1 N N N 18.219 31.071 27.853 3.986  1.859  -4.962 C35  FK5 34  
FK5 C36  C36  C 0 1 N N N 23.608 36.290 26.997 -3.733 1.516  -4.698 C36  FK5 35  
FK5 C37  C37  C 0 1 N N N 25.741 35.127 22.724 -5.082 1.869  -1.188 C37  FK5 36  
FK5 C38  C38  C 0 1 N N N 28.653 32.491 24.431 -6.295 -0.103 1.259  C38  FK5 37  
FK5 C39  C39  C 0 1 N N N 28.790 32.982 25.762 -6.537 0.346  2.677  C39  FK5 38  
FK5 C40  C40  C 0 1 N N N 29.355 33.810 26.237 -7.358 1.338  2.918  C40  FK5 39  
FK5 C41  C41  C 0 1 N N N 22.907 31.246 21.170 -1.062 -2.749 0.135  C41  FK5 40  
FK5 C42  C42  C 0 1 N N N 22.717 28.773 25.090 1.158  -2.191 4.026  C42  FK5 41  
FK5 C43  C43  C 0 1 N N N 23.769 31.740 27.275 -0.433 1.996  -8.217 C43  FK5 42  
FK5 C44  C44  C 0 1 N N N 21.782 35.094 22.413 -2.096 -1.788 -6.416 C44  FK5 43  
FK5 C45  C45  C 0 1 N N N 21.982 22.180 26.071 3.493  1.955  8.463  C45  FK5 44  
FK5 N7   N7   N 0 1 N N N 18.800 30.801 23.120 3.926  -1.044 -1.079 N7   FK5 45  
FK5 O1   O1   O 0 1 N N N 21.042 29.716 22.602 1.424  -1.684 1.042  O1   FK5 46  
FK5 O2   O2   O 0 1 N N N 20.322 28.000 21.519 2.363  0.314  1.216  O2   FK5 47  
FK5 O3   O3   O 0 1 N N N 17.855 29.812 24.904 2.023  0.091  -1.220 O3   FK5 48  
FK5 O4   O4   O 0 1 N N N 16.844 32.886 24.764 3.752  -1.038 -3.921 O4   FK5 49  
FK5 O5   O5   O 0 1 N N N 19.883 33.150 25.084 0.857  -0.126 -4.278 O5   FK5 50  
FK5 O6   O6   O 0 1 N N N 18.321 33.828 26.547 1.777  1.706  -3.154 O6   FK5 51  
FK5 O7   O7   O 0 1 N N N 22.848 32.836 27.263 -0.561 2.122  -6.799 O7   FK5 52  
FK5 O8   O8   O 0 1 N N N 21.824 34.055 23.408 -1.027 -1.343 -5.579 O8   FK5 53  
FK5 O9   O9   O 0 1 N N N 26.358 30.409 24.389 -4.753 -2.024 2.282  O9   FK5 54  
FK5 O10  O10  O 0 1 N N N 25.115 29.299 20.902 -1.873 -2.623 3.775  O10  FK5 55  
FK5 O11  O11  O 0 1 N N N 22.530 22.458 24.898 2.913  2.325  7.211  O11  FK5 56  
FK5 O12  O12  O 0 1 N N N 25.413 22.071 24.950 0.717  2.200  8.983  O12  FK5 57  
FK5 H2   H2   H 0 1 N N N 18.120 28.837 23.172 3.798  -2.452 0.469  H2   FK5 58  
FK5 H31A 1H3  H 0 0 N N N 18.029 28.481 20.547 4.889  0.349  1.004  H31A FK5 59  
FK5 H32A 2H3  H 0 0 N N N 16.810 29.420 21.222 4.837  -0.992 2.178  H32A FK5 60  
FK5 H41  1H4  H 0 1 N N N 19.423 30.454 19.922 7.071  -0.859 1.125  H41  FK5 61  
FK5 H42  2H4  H 0 1 N N N 17.827 30.645 19.299 6.246  -2.360 0.633  H42  FK5 62  
FK5 H51  1H5  H 0 1 N N N 18.664 32.879 20.219 6.307  0.233  -0.978 H51  FK5 63  
FK5 H52  2H5  H 0 1 N N N 17.268 32.457 21.016 7.302  -1.205 -1.313 H52  FK5 64  
FK5 H61  1H6  H 0 1 N N N 20.165 31.962 21.945 5.256  -1.106 -2.731 H61  FK5 65  
FK5 H62  2H6  H 0 1 N N N 18.962 32.905 22.748 5.267  -2.551 -1.690 H62  FK5 66  
FK5 H11  H11  H 0 1 N N N 19.564 30.667 26.273 2.947  0.235  -5.933 H11  FK5 67  
FK5 H121 1H12 H 0 0 N N N 20.332 32.868 28.373 2.133  2.311  -6.969 H121 FK5 68  
FK5 H122 2H12 H 0 0 N N N 20.926 31.297 28.402 1.541  2.898  -5.394 H122 FK5 69  
FK5 H13  H13  H 0 1 N N N 21.808 31.514 26.033 0.582  0.401  -6.877 H13  FK5 70  
FK5 H14  H14  H 0 1 N N N 20.815 34.421 26.517 -0.296 1.589  -4.207 H14  FK5 71  
FK5 H15  H15  H 0 1 N N N 23.006 33.501 25.017 -1.975 0.429  -5.863 H15  FK5 72  
FK5 H161 1H16 H 0 0 N N N 21.916 36.258 24.376 -2.534 -1.250 -3.731 H161 FK5 73  
FK5 H162 2H16 H 0 0 N N N 21.627 35.923 26.023 -1.388 -0.165 -2.949 H162 FK5 74  
FK5 H17  H17  H 0 1 N N N 24.046 36.759 24.775 -2.887 1.482  -2.731 H17  FK5 75  
FK5 H181 1H18 H 0 0 N N N 25.751 35.467 25.998 -5.321 0.183  -3.468 H181 FK5 76  
FK5 H182 2H18 H 0 0 N N N 24.645 34.098 25.882 -4.216 -1.073 -2.878 H182 FK5 77  
FK5 H20  H20  H 0 1 N N N 26.138 33.279 25.430 -4.252 -1.439 -0.726 H20  FK5 78  
FK5 H21  H21  H 0 1 N N N 27.501 32.918 22.553 -4.391 0.907  1.200  H21  FK5 79  
FK5 H231 1H23 H 0 0 N N N 25.102 32.108 22.165 -2.147 -0.424 1.396  H231 FK5 80  
FK5 H232 2H23 H 0 0 N N N 26.307 31.238 21.329 -2.564 -0.385 3.125  H232 FK5 81  
FK5 H24  H24  H 0 1 N N N 24.873 29.186 23.012 -2.778 -3.079 1.997  H24  FK5 82  
FK5 H25  H25  H 0 1 N N N 23.208 30.909 23.307 -0.240 -3.414 1.995  H25  FK5 83  
FK5 H26  H26  H 0 1 N N N 22.433 28.375 21.785 -0.230 -0.443 1.315  H26  FK5 84  
FK5 H28  H28  H 0 1 N N N 22.873 26.830 22.201 -0.040 0.895  3.125  H28  FK5 85  
FK5 H29  H29  H 0 1 N N N 23.831 26.172 25.117 0.688  -0.690 5.695  H29  FK5 86  
FK5 H301 1H30 H 0 0 N N N 21.777 24.978 24.678 1.426  2.189  5.003  H301 FK5 87  
FK5 H302 2H30 H 0 0 N N N 22.281 24.427 23.171 2.552  0.811  5.047  H302 FK5 88  
FK5 H31  H31  H 0 1 N N N 23.806 23.779 25.870 2.038  0.468  7.449  H31  FK5 89  
FK5 H32  H32  H 0 1 N N N 24.497 22.814 23.117 0.331  2.975  7.107  H32  FK5 90  
FK5 H331 1H33 H 0 0 N N N 26.163 24.506 25.004 -1.532 1.473  7.754  H331 FK5 91  
FK5 H332 2H33 H 0 0 N N N 26.583 23.984 23.436 -0.406 0.095  7.798  H332 FK5 92  
FK5 H341 1H34 H 0 0 N N N 24.964 25.488 22.316 -1.018 1.816  5.353  H341 FK5 93  
FK5 H342 2H34 H 0 0 N N N 25.739 26.428 23.501 -1.635 0.172  5.646  H342 FK5 94  
FK5 H351 1H35 H 0 0 N N N 18.549 30.248 28.529 4.432  2.227  -5.886 H351 FK5 95  
FK5 H352 2H35 H 0 0 N N N 17.801 31.921 28.440 3.741  2.702  -4.316 H352 FK5 96  
FK5 H353 3H35 H 0 0 N N N 17.306 30.772 27.286 4.693  1.204  -4.453 H353 FK5 97  
FK5 H361 1H36 H 0 0 N N N 24.661 36.564 27.237 -4.531 2.199  -4.407 H361 FK5 98  
FK5 H362 2H36 H 0 0 N N N 22.833 37.045 27.268 -2.907 2.083  -5.127 H362 FK5 99  
FK5 H363 3H36 H 0 0 N N N 23.162 35.478 27.619 -4.111 0.809  -5.437 H363 FK5 100 
FK5 H371 1H37 H 0 0 N N N 26.283 34.765 21.819 -5.134 2.040  -0.112 H371 FK5 101 
FK5 H372 2H37 H 0 0 N N N 24.674 35.221 22.414 -4.344 2.539  -1.627 H372 FK5 102 
FK5 H373 3H37 H 0 0 N N N 26.070 36.182 22.867 -6.058 2.060  -1.633 H373 FK5 103 
FK5 H381 1H38 H 0 0 N N N 28.977 31.424 24.438 -6.814 0.564  0.572  H381 FK5 104 
FK5 H382 2H38 H 0 0 N N N 29.444 32.980 23.816 -6.671 -1.118 1.131  H382 FK5 105 
FK5 H39  H39  H 0 1 N N N 28.324 32.615 26.692 -6.034 -0.149 3.494  H39  FK5 106 
FK5 H401 1H40 H 0 0 N N N 29.820 34.176 25.306 -7.531 1.661  3.934  H401 FK5 107 
FK5 H402 2H40 H 0 0 N N N 29.461 34.190 27.267 -7.861 1.834  2.101  H402 FK5 108 
FK5 H411 1H41 H 0 0 N N N 21.840 31.539 21.305 -1.672 -3.645 0.023  H411 FK5 109 
FK5 H412 2H41 H 0 0 N N N 23.581 32.126 21.053 -1.602 -1.890 -0.261 H412 FK5 110 
FK5 H413 3H41 H 0 0 N N N 23.097 30.774 20.177 -0.128 -2.875 -0.413 H413 FK5 111 
FK5 H421 1H42 H 0 0 N N N 23.089 28.095 25.893 1.403  -1.807 5.016  H421 FK5 112 
FK5 H422 2H42 H 0 0 N N N 23.163 29.788 25.204 0.452  -3.016 4.121  H422 FK5 113 
FK5 H423 3H42 H 0 0 N N N 21.641 29.014 25.257 2.066  -2.545 3.538  H423 FK5 114 
FK5 H431 1H43 H 0 0 N N N 24.727 32.061 27.744 -1.158 2.645  -8.707 H431 FK5 115 
FK5 H432 2H43 H 0 0 N N N 23.340 30.836 27.768 0.574  2.284  -8.517 H432 FK5 116 
FK5 H433 3H43 H 0 0 N N N 23.922 31.309 26.258 -0.617 0.962  -8.508 H433 FK5 117 
FK5 H441 1H44 H 0 0 N N N 21.566 35.025 21.321 -1.860 -2.774 -6.814 H441 FK5 118 
FK5 H442 2H44 H 0 0 N N N 21.058 35.846 22.806 -3.016 -1.842 -5.833 H442 FK5 119 
FK5 H443 3H44 H 0 0 N N N 22.769 35.606 22.484 -2.229 -1.086 -7.239 H443 FK5 120 
FK5 H451 1H45 H 0 0 N N N 21.241 21.347 26.114 4.332  2.615  8.684  H451 FK5 121 
FK5 H452 2H45 H 0 0 N N N 22.788 21.992 26.817 2.744  2.043  9.251  H452 FK5 122 
FK5 H453 3H45 H 0 0 N N N 21.519 23.104 26.488 3.845  0.925  8.411  H453 FK5 123 
FK5 HO6  HO6  H 0 1 N N N 18.979 34.150 27.151 2.629  2.098  -2.919 HO6  FK5 124 
FK5 HO10 0HO1 H 0 0 N N N 24.541 28.543 20.861 -2.747 -2.577 4.185  HO10 FK5 125 
FK5 HO12 2HO1 H 0 0 N N N 26.224 21.840 24.512 -0.110 2.571  9.320  HO12 FK5 126 
# 
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 
FK5 C1  C2   SING N N 1   
FK5 C1  O1   SING N N 2   
FK5 C1  O2   DOUB N N 3   
FK5 C2  C3   SING N N 4   
FK5 C2  N7   SING N N 5   
FK5 C2  H2   SING N N 6   
FK5 C3  C4   SING N N 7   
FK5 C3  H31A SING N N 8   
FK5 C3  H32A SING N N 9   
FK5 C4  C5   SING N N 10  
FK5 C4  H41  SING N N 11  
FK5 C4  H42  SING N N 12  
FK5 C5  C6   SING N N 13  
FK5 C5  H51  SING N N 14  
FK5 C5  H52  SING N N 15  
FK5 C6  N7   SING N N 16  
FK5 C6  H61  SING N N 17  
FK5 C6  H62  SING N N 18  
FK5 C8  C9   SING N N 19  
FK5 C8  N7   SING N N 20  
FK5 C8  O3   DOUB N N 21  
FK5 C9  C10  SING N N 22  
FK5 C9  O4   DOUB N N 23  
FK5 C10 C11  SING N N 24  
FK5 C10 O5   SING N N 25  
FK5 C10 O6   SING N N 26  
FK5 C11 C12  SING N N 27  
FK5 C11 C35  SING N N 28  
FK5 C11 H11  SING N N 29  
FK5 C12 C13  SING N N 30  
FK5 C12 H121 SING N N 31  
FK5 C12 H122 SING N N 32  
FK5 C13 C14  SING N N 33  
FK5 C13 O7   SING N N 34  
FK5 C13 H13  SING N N 35  
FK5 C14 C15  SING N N 36  
FK5 C14 O5   SING N N 37  
FK5 C14 H14  SING N N 38  
FK5 C15 C16  SING N N 39  
FK5 C15 O8   SING N N 40  
FK5 C15 H15  SING N N 41  
FK5 C16 C17  SING N N 42  
FK5 C16 H161 SING N N 43  
FK5 C16 H162 SING N N 44  
FK5 C17 C18  SING N N 45  
FK5 C17 C36  SING N N 46  
FK5 C17 H17  SING N N 47  
FK5 C18 C19  SING N N 48  
FK5 C18 H181 SING N N 49  
FK5 C18 H182 SING N N 50  
FK5 C19 C20  DOUB N E 51  
FK5 C19 C37  SING N N 52  
FK5 C20 C21  SING N N 53  
FK5 C20 H20  SING N N 54  
FK5 C21 C22  SING N N 55  
FK5 C21 C38  SING N N 56  
FK5 C21 H21  SING N N 57  
FK5 C22 C23  SING N N 58  
FK5 C22 O9   DOUB N N 59  
FK5 C23 C24  SING N N 60  
FK5 C23 H231 SING N N 61  
FK5 C23 H232 SING N N 62  
FK5 C24 C25  SING N N 63  
FK5 C24 O10  SING N N 64  
FK5 C24 H24  SING N N 65  
FK5 C25 C26  SING N N 66  
FK5 C25 C41  SING N N 67  
FK5 C25 H25  SING N N 68  
FK5 C26 C27  SING N N 69  
FK5 C26 O1   SING N N 70  
FK5 C26 H26  SING N N 71  
FK5 C27 C28  DOUB N E 72  
FK5 C27 C42  SING N N 73  
FK5 C28 C29  SING N N 74  
FK5 C28 H28  SING N N 75  
FK5 C29 C30  SING N N 76  
FK5 C29 C34  SING N N 77  
FK5 C29 H29  SING N N 78  
FK5 C30 C31  SING N N 79  
FK5 C30 H301 SING N N 80  
FK5 C30 H302 SING N N 81  
FK5 C31 C32  SING N N 82  
FK5 C31 O11  SING N N 83  
FK5 C31 H31  SING N N 84  
FK5 C32 C33  SING N N 85  
FK5 C32 O12  SING N N 86  
FK5 C32 H32  SING N N 87  
FK5 C33 C34  SING N N 88  
FK5 C33 H331 SING N N 89  
FK5 C33 H332 SING N N 90  
FK5 C34 H341 SING N N 91  
FK5 C34 H342 SING N N 92  
FK5 C35 H351 SING N N 93  
FK5 C35 H352 SING N N 94  
FK5 C35 H353 SING N N 95  
FK5 C36 H361 SING N N 96  
FK5 C36 H362 SING N N 97  
FK5 C36 H363 SING N N 98  
FK5 C37 H371 SING N N 99  
FK5 C37 H372 SING N N 100 
FK5 C37 H373 SING N N 101 
FK5 C38 C39  SING N N 102 
FK5 C38 H381 SING N N 103 
FK5 C38 H382 SING N N 104 
FK5 C39 C40  DOUB N N 105 
FK5 C39 H39  SING N N 106 
FK5 C40 H401 SING N N 107 
FK5 C40 H402 SING N N 108 
FK5 C41 H411 SING N N 109 
FK5 C41 H412 SING N N 110 
FK5 C41 H413 SING N N 111 
FK5 C42 H421 SING N N 112 
FK5 C42 H422 SING N N 113 
FK5 C42 H423 SING N N 114 
FK5 C43 O7   SING N N 115 
FK5 C43 H431 SING N N 116 
FK5 C43 H432 SING N N 117 
FK5 C43 H433 SING N N 118 
FK5 C44 O8   SING N N 119 
FK5 C44 H441 SING N N 120 
FK5 C44 H442 SING N N 121 
FK5 C44 H443 SING N N 122 
FK5 C45 O11  SING N N 123 
FK5 C45 H451 SING N N 124 
FK5 C45 H452 SING N N 125 
FK5 C45 H453 SING N N 126 
FK5 O6  HO6  SING N N 127 
FK5 O10 HO10 SING N N 128 
FK5 O12 HO12 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 
FK5 SMILES           ACDLabs              10.04 O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)C\C=C 
FK5 InChI            InChI                1.02b 
;InChI=1/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
;
FK5 InChIKey         InChI                1.02b QJJXYPPXXYFBGM-LFZNUXCKBG 
FK5 SMILES_CANONICAL CACTVS               3.341 CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC 
FK5 SMILES           CACTVS               3.341 CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[CH](C)CC(=C[CH](CC=C)C(=O)C[CH](O)[CH]2C)C)OC)[CH](C[CH]4C)OC 
FK5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](\C=C(\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC 
FK5 SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC 
# 
_pdbx_chem_comp_identifier.comp_id           FK5 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-prop-2-en-1-yl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone
;
# 
