data_FKA
# 
_chem_comp.id                                    FKA 
_chem_comp.name                                  "BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C51 H76 N2 O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        941.154 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FKA 
_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        1A7X 
_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 
FKA O1   O1   O 0 1 N N N 14.479 12.414 26.578 1.895  1.760  2.518   O1   FKA 1   
FKA C1   C1   C 0 1 N N N 15.550 12.969 27.131 2.323  0.863  3.410   C1   FKA 2   
FKA O2   O2   O 0 1 N N N 15.566 14.161 27.468 2.549  -0.280 3.080   O2   FKA 3   
FKA C2   C2   C 0 1 N N S 16.763 12.080 27.320 2.554  1.287  4.836   C2   FKA 4   
FKA C3   C3   C 0 1 N N N 17.895 12.564 26.452 3.837  0.618  5.356   C3   FKA 5   
FKA C4   C4   C 0 1 N N N 17.793 12.159 24.986 4.060  1.060  6.805   C4   FKA 6   
FKA C5   C5   C 0 1 N N N 17.554 10.681 24.857 2.883  0.578  7.658   C5   FKA 7   
FKA C6   C6   C 0 1 N N N 16.245 10.450 25.541 1.588  1.220  7.147   C6   FKA 8   
FKA N1   N1   N 0 1 N N N 16.503 10.688 26.949 1.440  0.897  5.715   N1   FKA 9   
FKA C7   C7   C 0 1 N N N 16.340 9.736  27.856 0.335  0.298  5.245   C7   FKA 10  
FKA O3   O3   O 0 1 N N N 16.397 10.078 29.041 0.307  -0.133 4.107   O3   FKA 11  
FKA C8   C8   C 0 1 N N N 16.118 8.389  27.484 -0.908 0.173  6.060   C8   FKA 12  
FKA O4   O4   O 0 1 N N N 17.058 7.635  27.219 -1.054 0.790  7.082   O4   FKA 13  
FKA C9   C9   C 0 1 N N R 14.721 7.802  27.373 -2.018 -0.736 5.579   C9   FKA 14  
FKA C10  C10  C 0 1 N N R 13.692 8.483  28.290 -2.761 -1.314 6.784   C10  FKA 15  
FKA C11  C11  C 0 1 N N N 12.308 8.188  27.750 -3.890 -2.222 6.272   C11  FKA 16  
FKA C12  C12  C 0 1 N N S 12.119 8.372  26.248 -4.774 -1.394 5.330   C12  FKA 17  
FKA C13  C13  C 0 1 N N R 13.190 7.541  25.502 -3.903 -0.812 4.214   C13  FKA 18  
FKA O5   O5   O 0 1 N N N 14.453 8.018  25.985 -2.900 0.030  4.768   O5   FKA 19  
FKA O6   O6   O 0 1 N N N 14.706 6.419  27.680 -1.454 -1.806 4.819   O6   FKA 20  
FKA C34  C34  C 0 1 N N N 13.800 8.004  29.730 -1.801 -2.154 7.635   C34  FKA 21  
FKA O7   O7   O 0 1 N N N 10.767 8.036  25.881 -5.783 -2.232 4.761   O7   FKA 22  
FKA C42  C42  C 0 1 N N N 9.834  9.072  26.279 -6.913 -2.168 5.633   C42  FKA 23  
FKA C14  C14  C 0 1 N N S 13.249 7.712  23.968 -4.788 0.038  3.289   C14  FKA 24  
FKA O8   O8   O 0 1 N N N 12.228 6.950  23.315 -5.011 1.300  3.955   O8   FKA 25  
FKA C43  C43  C 0 1 N N N 12.605 5.571  23.152 -6.291 1.771  3.530   C43  FKA 26  
FKA C15  C15  C 0 1 N N N 13.163 9.195  23.575 -4.065 0.319  1.986   C15  FKA 27  
FKA C16  C16  C 0 1 N N S 13.344 9.553  22.085 -4.408 -0.587 0.819   C16  FKA 28  
FKA C35  C35  C 0 1 N N N 14.533 8.794  21.508 -5.704 -1.366 1.007   C35  FKA 29  
FKA C17  C17  C 0 1 N N N 12.030 9.244  21.317 -4.535 0.263  -0.452  C17  FKA 30  
FKA C18  C18  C 0 1 N N N 10.973 10.346 21.499 -3.467 -0.113 -1.450  C18  FKA 31  
FKA C36  C36  C 0 1 N N N 11.071 11.475 20.469 -3.456 -1.505 -2.024  C36  FKA 32  
FKA C19  C19  C 0 1 N N N 10.081 10.301 22.478 -2.576 0.781  -1.799  C19  FKA 33  
FKA C20  C20  C 0 1 N N R 9.121  11.418 22.788 -1.487 0.500  -2.793  C20  FKA 34  
FKA C37  C37  C 0 1 N N N 7.764  10.888 23.169 -2.041 0.626  -4.217  C37  FKA 35  
FKA C21  C21  C 0 1 N N N 9.680  12.169 23.972 -0.378 1.515  -2.626  C21  FKA 36  
FKA O9   O9   O 0 1 N N N 9.427  11.856 25.139 -0.358 2.496  -3.329  O9   FKA 37  
FKA C22  C22  C 0 1 N N N 10.591 13.321 23.616 0.695  1.305  -1.589  C22  FKA 38  
FKA C23  C23  C 0 1 N N S 11.472 13.778 24.754 1.173  2.666  -1.086  C23  FKA 39  
FKA O10  O10  O 0 1 N N N 11.973 15.022 24.298 2.441  2.989  -1.655  O10  FKA 40  
FKA C24  C24  C 0 1 N N R 12.706 12.854 25.037 1.217  2.739  0.428   C24  FKA 41  
FKA C40  C40  C 0 1 N N N 13.763 12.882 23.936 -0.203 2.927  0.977   C40  FKA 42  
FKA C25  C25  C 0 1 N N S 13.431 13.346 26.287 1.844  1.510  1.087   C25  FKA 43  
FKA C26  C26  C 0 1 N N N 12.529 13.386 27.494 3.248  1.304  0.581   C26  FKA 44  
FKA C41  C41  C 0 1 N N N 11.939 12.077 28.018 4.273  2.397  0.738   C41  FKA 45  
FKA C27  C27  C 0 1 N N N 12.301 14.550 28.033 3.578  0.175  0.004   C27  FKA 46  
FKA C28  C28  C 0 1 N N R 11.406 14.692 29.233 5.020  -0.109 -0.325  C28  FKA 47  
FKA C29  C29  C 0 1 N N N 12.113 15.514 30.294 5.419  -1.466 0.257   C29  FKA 48  
FKA C30  C30  C 0 1 N N R 11.243 15.818 31.474 6.883  -1.755 -0.077  C30  FKA 49  
FKA C31  C31  C 0 1 N N R 10.016 16.573 30.986 7.063  -1.780 -1.596  C31  FKA 50  
FKA C32  C32  C 0 1 N N N 9.271  15.779 29.939 6.665  -0.423 -2.179  C32  FKA 51  
FKA C33  C33  C 0 1 N N N 10.150 15.404 28.772 5.200  -0.134 -1.844  C33  FKA 52  
FKA O11  O11  O 0 1 N N N 11.858 16.551 32.535 7.255  -3.023 0.467   O11  FKA 53  
FKA C44  C44  C 0 1 N N N 12.649 15.747 33.430 8.650  -2.949 0.769   C44  FKA 54  
FKA O12  O12  O 0 1 N N N 9.151  16.789 32.097 8.431  -2.050 -1.909  O12  FKA 55  
FKA C51  C51  C 0 1 N N N 6.904  10.509 21.949 -0.983 0.159  -5.218  C51  FKA 56  
FKA O17  O17  O 0 1 N N N 5.696  10.180 22.399 -1.548 0.162  -6.556  O17  FKA 57  
FKA C50  C50  C 0 1 N N N 4.788  11.061 22.065 -0.794 -0.214 -7.606  C50  FKA 58  
FKA O23  O23  O 0 1 N N N 5.066  12.142 21.547 0.358  -0.557 -7.434  O23  FKA 59  
FKA N2   N2   N 0 1 N N N 3.552  10.661 22.375 -1.319 -0.211 -8.847  N2   FKA 60  
FKA C49  C49  C 0 1 N N N 2.460  11.481 21.903 -0.499 -0.622 -9.990  C49  FKA 61  
FKA C47  C47  C 0 1 Y N N 1.166  11.497 22.559 -1.315 -0.529 -11.253 C47  FKA 62  
FKA C46  C46  C 0 1 Y N N 1.205  11.491 23.943 -1.331 0.644  -11.982 C46  FKA 63  
FKA C45  C45  C 0 1 Y N N 0.035  11.492 24.671 -2.079 0.729  -13.141 C45  FKA 64  
FKA C39  C39  C 0 1 Y N N -1.181 11.490 24.027 -2.813 -0.360 -13.571 C39  FKA 65  
FKA C38  C38  C 0 1 Y N N -1.218 11.498 22.648 -2.796 -1.535 -12.843 C38  FKA 66  
FKA C48  C48  C 0 1 Y N N -0.050 11.496 21.906 -2.044 -1.621 -11.687 C48  FKA 67  
FKA H2   H2   H 0 1 N N N 17.020 12.128 28.403 2.676  2.370  4.878   H2   FKA 68  
FKA H31A 1H3  H 0 0 N N N 18.004 13.670 26.540 3.720  -0.465 5.321   H31A FKA 69  
FKA H32  2H3  H 0 1 N N N 18.873 12.238 26.875 4.681  0.921  4.744   H32  FKA 70  
FKA H41  1H4  H 0 1 N N N 17.017 12.751 24.447 4.985  0.622  7.179   H41  FKA 71  
FKA H42  2H4  H 0 1 N N N 18.686 12.484 24.404 4.124  2.147  6.849   H42  FKA 72  
FKA H51  1H5  H 0 1 N N N 17.591 10.304 23.808 2.802  -0.507 7.582   H51  FKA 73  
FKA H52  2H5  H 0 1 N N N 18.387 10.050 25.245 3.046  0.858  8.697   H52  FKA 74  
FKA H61  1H6  H 0 1 N N N 15.407 11.059 25.127 0.754  0.820  7.721   H61  FKA 75  
FKA H62  2H6  H 0 1 N N N 15.796 9.451  25.328 1.636  2.302  7.274   H62  FKA 76  
FKA H10  H10  H 0 1 N N N 13.891 9.579  28.297 -3.181 -0.513 7.388   H10  FKA 77  
FKA H111 1H11 H 0 0 N N N 11.999 7.158  28.045 -4.486 -2.579 7.112   H111 FKA 78  
FKA H112 2H11 H 0 0 N N N 11.550 8.791  28.302 -3.469 -3.070 5.732   H112 FKA 79  
FKA H12  H12  H 0 1 N N N 12.265 9.436  25.951 -5.243 -0.583 5.885   H12  FKA 80  
FKA H13  H13  H 0 1 N N N 12.942 6.470  25.692 -3.452 -1.614 3.639   H13  FKA 81  
FKA HO6  HO6  H 0 1 N N N 15.547 6.133  28.040 -0.743 -2.184 5.355   HO6  FKA 82  
FKA H341 1H34 H 0 0 N N N 13.053 8.497  30.395 -2.343 -2.582 8.479   H341 FKA 83  
FKA H342 2H34 H 0 0 N N N 13.723 6.893  29.792 -1.383 -2.956 7.027   H342 FKA 84  
FKA H343 3H34 H 0 0 N N N 14.836 8.132  30.121 -0.995 -1.521 8.005   H343 FKA 85  
FKA H421 1H42 H 0 0 N N N 8.787  8.812  25.995 -7.713 -2.794 5.238   H421 FKA 86  
FKA H422 2H42 H 0 0 N N N 9.916  9.298  27.367 -6.628 -2.524 6.623   H422 FKA 87  
FKA H423 3H42 H 0 0 N N N 10.131 10.066 25.872 -7.260 -1.137 5.704   H423 FKA 88  
FKA H14  H14  H 0 1 N N N 14.234 7.318  23.624 -5.752 -0.426 3.185   H14  FKA 89  
FKA H431 1H43 H 0 0 N N N 11.809 4.977  22.643 -6.504 2.726  4.009   H431 FKA 90  
FKA H432 2H43 H 0 0 N N N 13.580 5.478  22.620 -6.289 1.900  2.447   H432 FKA 91  
FKA H433 3H43 H 0 0 N N N 12.891 5.112  24.127 -7.056 1.046  3.808   H433 FKA 92  
FKA H151 1H15 H 0 0 N N N 12.197 9.616  23.939 -4.253 1.364  1.693   H151 FKA 93  
FKA H152 2H15 H 0 0 N N N 13.890 9.779  24.184 -2.977 0.247  2.169   H152 FKA 94  
FKA H16  H16  H 0 1 N N N 13.558 10.641 21.976 -3.588 -1.303 0.675   H16  FKA 95  
FKA H351 1H35 H 0 0 N N N 14.663 9.052  20.431 -5.882 -1.991 0.133   H351 FKA 96  
FKA H352 2H35 H 0 0 N N N 15.464 8.967  22.095 -5.624 -1.995 1.894   H352 FKA 97  
FKA H353 3H35 H 0 0 N N N 14.443 7.693  21.665 -6.532 -0.668 1.130   H353 FKA 98  
FKA H171 1H17 H 0 0 N N N 12.230 9.053  20.236 -5.517 0.101  -0.895  H171 FKA 99  
FKA H172 2H17 H 0 0 N N N 11.623 8.245  21.601 -4.430 1.315  -0.191  H172 FKA 100 
FKA H361 1H36 H 0 0 N N N 10.304 12.274 20.601 -2.579 -1.628 -2.660  H361 FKA 101 
FKA H362 2H36 H 0 0 N N N 12.096 11.912 20.462 -3.422 -2.232 -1.213  H362 FKA 102 
FKA H363 3H36 H 0 0 N N N 11.035 11.064 19.432 -4.358 -1.661 -2.615  H363 FKA 103 
FKA H19  H19  H 0 1 N N N 10.136 9.346  23.027 -2.632 1.767  -1.344  H19  FKA 104 
FKA H20  H20  H 0 1 N N N 9.005  12.064 21.887 -1.070 -0.491 -2.648  H20  FKA 105 
FKA H371 1H37 H 0 0 N N N 7.855  10.029 23.874 -2.933 0.008  -4.316  H371 FKA 106 
FKA H372 2H37 H 0 0 N N N 7.225  11.608 23.828 -2.296 1.667  -4.417  H372 FKA 107 
FKA H221 1H22 H 0 0 N N N 11.205 13.072 22.719 0.289  0.718  -0.769  H221 FKA 108 
FKA H222 2H22 H 0 0 N N N 10.001 14.175 23.208 1.528  0.771  -2.045  H222 FKA 109 
FKA H23  H23  H 0 1 N N N 10.882 13.792 25.700 0.453  3.426  -1.440  H23  FKA 110 
FKA HO0  HO0  H 0 1 N N N 12.140 15.582 25.069 2.320  3.008  -2.614  HO0  FKA 111 
FKA H24  H24  H 0 1 N N N 12.285 11.825 25.128 1.806  3.617  0.724   H24  FKA 112 
FKA H401 1H40 H 0 0 N N N 14.640 12.224 24.137 -0.626 3.851  0.583   H401 FKA 113 
FKA H402 2H40 H 0 0 N N N 13.307 12.637 22.948 -0.824 2.085  0.674   H402 FKA 114 
FKA H403 3H40 H 0 0 N N N 14.093 13.927 23.735 -0.167 2.979  2.065   H403 FKA 115 
FKA H25  H25  H 0 1 N N N 13.803 14.377 26.085 1.245  0.626  0.891   H25  FKA 116 
FKA H411 1H41 H 0 0 N N N 11.271 12.106 28.910 5.190  2.113  0.221   H411 FKA 117 
FKA H412 2H41 H 0 0 N N N 11.403 11.565 27.185 3.887  3.322  0.309   H412 FKA 118 
FKA H413 3H41 H 0 0 N N N 12.770 11.360 28.213 4.485  2.548  1.796   H413 FKA 119 
FKA H27  H27  H 0 1 N N N 12.831 15.362 27.507 2.815  -0.551 -0.233  H27  FKA 120 
FKA H28  H28  H 0 1 N N N 11.153 13.697 29.669 5.651  0.669  0.102   H28  FKA 121 
FKA H291 1H29 H 0 0 N N N 13.060 15.020 30.614 4.788  -2.245 -0.170  H291 FKA 122 
FKA H292 2H29 H 0 0 N N N 12.533 16.450 29.857 5.290  -1.448 1.340   H292 FKA 123 
FKA H30  H30  H 0 1 N N N 10.991 14.829 31.923 7.514  -0.976 0.350   H30  FKA 124 
FKA H31  H31  H 0 1 N N N 10.341 17.538 30.533 6.432  -2.559 -2.024  H31  FKA 125 
FKA H321 1H32 H 0 0 N N N 8.787  14.878 30.384 6.793  -0.440 -3.262  H321 FKA 126 
FKA H322 2H32 H 0 0 N N N 8.357  16.320 29.597 7.296  0.355  -1.751  H322 FKA 127 
FKA H331 1H33 H 0 0 N N N 10.391 16.290 28.140 4.569  -0.912 -2.272  H331 FKA 128 
FKA H332 2H33 H 0 0 N N N 9.592  14.801 28.017 4.916  0.832  -2.260  H332 FKA 129 
FKA H441 1H44 H 0 0 N N N 13.129 16.319 34.258 8.981  -3.898 1.190   H441 FKA 130 
FKA H442 2H44 H 0 0 N N N 12.041 14.906 33.838 9.209  -2.740 -0.142  H442 FKA 131 
FKA H443 3H44 H 0 0 N N N 13.414 15.169 32.861 8.823  -2.151 1.492   H443 FKA 132 
FKA HO2  HO2  H 0 1 N N N 9.652  17.160 32.829 8.501  -2.057 -2.874  HO2  FKA 133 
FKA H511 1H51 H 0 0 N N N 6.875  11.307 21.171 -0.127 0.833  -5.184  H511 FKA 134 
FKA H512 2H51 H 0 0 N N N 7.366  9.711  21.321 -0.661 -0.849 -4.962  H512 FKA 135 
FKA HN2  HN2  H 0 1 N N N 3.409  9.759  22.754 -2.239 0.061  -8.984  HN2  FKA 136 
FKA H491 1H49 H 0 0 N N N 2.825  12.533 21.848 0.368  0.033  -10.069 H491 FKA 137 
FKA H492 2H49 H 0 0 N N N 2.292  11.235 20.828 -0.165 -1.650 -9.847  H492 FKA 138 
FKA H46  H46  H 0 1 N N N 2.174  11.485 24.469 -0.758 1.496  -11.645 H46  FKA 139 
FKA H45  H45  H 0 1 N N N 0.072  11.494 25.773 -2.092 1.647  -13.709 H45  FKA 140 
FKA H39  H39  H 0 1 N N N -2.117 11.482 24.610 -3.398 -0.293 -14.476 H39  FKA 141 
FKA H38  H38  H 0 1 N N N -2.193 11.506 22.132 -3.369 -2.386 -13.179 H38  FKA 142 
FKA H48  H48  H 0 1 N N N -0.087 11.493 20.803 -2.031 -2.539 -11.118 H48  FKA 143 
# 
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 
FKA O1  C1   SING N N 1   
FKA O1  C25  SING N N 2   
FKA C1  O2   DOUB N N 3   
FKA C1  C2   SING N N 4   
FKA C2  C3   SING N N 5   
FKA C2  N1   SING N N 6   
FKA C2  H2   SING N N 7   
FKA C3  C4   SING N N 8   
FKA C3  H31A SING N N 9   
FKA C3  H32  SING N N 10  
FKA C4  C5   SING N N 11  
FKA C4  H41  SING N N 12  
FKA C4  H42  SING N N 13  
FKA C5  C6   SING N N 14  
FKA C5  H51  SING N N 15  
FKA C5  H52  SING N N 16  
FKA C6  N1   SING N N 17  
FKA C6  H61  SING N N 18  
FKA C6  H62  SING N N 19  
FKA N1  C7   SING N N 20  
FKA C7  O3   DOUB N N 21  
FKA C7  C8   SING N N 22  
FKA C8  O4   DOUB N N 23  
FKA C8  C9   SING N N 24  
FKA C9  C10  SING N N 25  
FKA C9  O5   SING N N 26  
FKA C9  O6   SING N N 27  
FKA C10 C11  SING N N 28  
FKA C10 C34  SING N N 29  
FKA C10 H10  SING N N 30  
FKA C11 C12  SING N N 31  
FKA C11 H111 SING N N 32  
FKA C11 H112 SING N N 33  
FKA C12 C13  SING N N 34  
FKA C12 O7   SING N N 35  
FKA C12 H12  SING N N 36  
FKA C13 O5   SING N N 37  
FKA C13 C14  SING N N 38  
FKA C13 H13  SING N N 39  
FKA O6  HO6  SING N N 40  
FKA C34 H341 SING N N 41  
FKA C34 H342 SING N N 42  
FKA C34 H343 SING N N 43  
FKA O7  C42  SING N N 44  
FKA C42 H421 SING N N 45  
FKA C42 H422 SING N N 46  
FKA C42 H423 SING N N 47  
FKA C14 O8   SING N N 48  
FKA C14 C15  SING N N 49  
FKA C14 H14  SING N N 50  
FKA O8  C43  SING N N 51  
FKA C43 H431 SING N N 52  
FKA C43 H432 SING N N 53  
FKA C43 H433 SING N N 54  
FKA C15 C16  SING N N 55  
FKA C15 H151 SING N N 56  
FKA C15 H152 SING N N 57  
FKA C16 C35  SING N N 58  
FKA C16 C17  SING N N 59  
FKA C16 H16  SING N N 60  
FKA C35 H351 SING N N 61  
FKA C35 H352 SING N N 62  
FKA C35 H353 SING N N 63  
FKA C17 C18  SING N N 64  
FKA C17 H171 SING N N 65  
FKA C17 H172 SING N N 66  
FKA C18 C36  SING N N 67  
FKA C18 C19  DOUB N E 68  
FKA C36 H361 SING N N 69  
FKA C36 H362 SING N N 70  
FKA C36 H363 SING N N 71  
FKA C19 C20  SING N N 72  
FKA C19 H19  SING N N 73  
FKA C20 C37  SING N N 74  
FKA C20 C21  SING N N 75  
FKA C20 H20  SING N N 76  
FKA C37 C51  SING N N 77  
FKA C37 H371 SING N N 78  
FKA C37 H372 SING N N 79  
FKA C21 O9   DOUB N N 80  
FKA C21 C22  SING N N 81  
FKA C22 C23  SING N N 82  
FKA C22 H221 SING N N 83  
FKA C22 H222 SING N N 84  
FKA C23 O10  SING N N 85  
FKA C23 C24  SING N N 86  
FKA C23 H23  SING N N 87  
FKA O10 HO0  SING N N 88  
FKA C24 C40  SING N N 89  
FKA C24 C25  SING N N 90  
FKA C24 H24  SING N N 91  
FKA C40 H401 SING N N 92  
FKA C40 H402 SING N N 93  
FKA C40 H403 SING N N 94  
FKA C25 C26  SING N N 95  
FKA C25 H25  SING N N 96  
FKA C26 C41  SING N N 97  
FKA C26 C27  DOUB N E 98  
FKA C41 H411 SING N N 99  
FKA C41 H412 SING N N 100 
FKA C41 H413 SING N N 101 
FKA C27 C28  SING N N 102 
FKA C27 H27  SING N N 103 
FKA C28 C29  SING N N 104 
FKA C28 C33  SING N N 105 
FKA C28 H28  SING N N 106 
FKA C29 C30  SING N N 107 
FKA C29 H291 SING N N 108 
FKA C29 H292 SING N N 109 
FKA C30 C31  SING N N 110 
FKA C30 O11  SING N N 111 
FKA C30 H30  SING N N 112 
FKA C31 C32  SING N N 113 
FKA C31 O12  SING N N 114 
FKA C31 H31  SING N N 115 
FKA C32 C33  SING N N 116 
FKA C32 H321 SING N N 117 
FKA C32 H322 SING N N 118 
FKA C33 H331 SING N N 119 
FKA C33 H332 SING N N 120 
FKA O11 C44  SING N N 121 
FKA C44 H441 SING N N 122 
FKA C44 H442 SING N N 123 
FKA C44 H443 SING N N 124 
FKA O12 HO2  SING N N 125 
FKA C51 O17  SING N N 126 
FKA C51 H511 SING N N 127 
FKA C51 H512 SING N N 128 
FKA O17 C50  SING N N 129 
FKA C50 O23  DOUB N N 130 
FKA C50 N2   SING N N 131 
FKA N2  C49  SING N N 132 
FKA N2  HN2  SING N N 133 
FKA C49 C47  SING N N 134 
FKA C49 H491 SING N N 135 
FKA C49 H492 SING N N 136 
FKA C47 C46  DOUB Y N 137 
FKA C47 C48  SING Y N 138 
FKA C46 C45  SING Y N 139 
FKA C46 H46  SING N N 140 
FKA C45 C39  DOUB Y N 141 
FKA C45 H45  SING N N 142 
FKA C39 C38  SING Y N 143 
FKA C39 H39  SING N N 144 
FKA C38 C48  DOUB Y N 145 
FKA C38 H38  SING N N 146 
FKA C48 H48  SING N N 147 
# 
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 
FKA 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)CCOC(=O)NCc5ccccc5 
FKA InChI            InChI                1.02b 
;InChI=1/C51H76N2O14/c1-30-22-31(2)24-43(63-7)46-44(64-8)26-33(4)51(61,67-46)47(57)48(58)53-20-13-12-16-38(53)49(59)66-45(32(3)25-36-17-18-39(54)42(27-36)62-6)34(5)40(55)28-41(56)37(23-30)19-21-65-50(60)52-29-35-14-10-9-11-15-35/h9-11,14-15,23,25,31,33-34,36-40,42-46,54-55,61H,12-13,16-22,24,26-29H2,1-8H3,(H,52,60)/b30-23+,32-25+/t31-,33+,34+,36-,37+,38-,39+,40-,42+,43-,44-,45+,46+,51+/m0/s1/f/h52H
;
FKA InChIKey         InChI                1.02b JEQCTALUECDHLT-QBSQQNFCDM 
FKA 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](CCOC(=O)NCc5ccccc5)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC 
FKA 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](CCOC(=O)NCc5ccccc5)C(=O)C[CH](O)[CH]2C)C)OC)[CH](C[CH]4C)OC 
FKA 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)CCOC(=O)NCc4ccccc4)O)C)/C(=C/[C@@H]5CC[C@H]([C@@H](C5)OC)O)/C)O)C)OC)OC 
FKA 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)CCOC(=O)NCc4ccccc4)O)C)C(=CC5CCC(C(C5)OC)O)C)O)C)OC)OC 
# 
_pdbx_chem_comp_identifier.comp_id           FKA 
_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        
;2-[(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-1,7,20,21-tetraoxo-1,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-8-yl]ethyl benzylcarbamate
;
# 
