data_FI8
# 
_chem_comp.id                                    FI8 
_chem_comp.name                                  Fidaxomicin 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C52 H74 Cl2 O18" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-12-20 
_chem_comp.pdbx_modified_date                    2018-02-23 
_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                        1058.039 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FI8 
_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        6FBV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
FI8 C1  C1  C  0 1 N N N 75.544 91.434  103.957 -0.496  3.055  -0.238 C1  FI8 1   
FI8 C10 C2  C  0 1 N N N 78.240 97.193  103.668 4.287   2.694  3.168  C10 FI8 2   
FI8 C11 C3  C  0 1 N N S 79.040 98.205  104.490 4.056   1.210  3.298  C11 FI8 3   
FI8 C12 C4  C  0 1 N N R 79.823 97.506  105.594 4.516   0.511  2.017  C12 FI8 4   
FI8 C13 C5  C  0 1 N N N 78.880 96.676  106.467 3.296   -0.047 1.298  C13 FI8 5   
FI8 C14 C6  C  0 1 N N N 79.372 95.527  106.989 2.986   0.481  0.135  C14 FI8 6   
FI8 C15 C7  C  0 1 N N N 78.554 94.589  107.883 1.890   0.181  -0.777 C15 FI8 7   
FI8 C16 C8  C  0 1 N N N 79.199 93.484  108.319 1.885   0.787  -1.976 C16 FI8 8   
FI8 C17 C9  C  0 1 N N N 78.427 92.517  109.212 0.767   0.500  -2.942 C17 FI8 9   
FI8 C18 C10 C  0 1 N N S 77.709 91.430  108.393 0.508   1.732  -3.812 C18 FI8 10  
FI8 C19 C11 C  0 1 N N R 77.107 90.382  109.329 -0.376  1.342  -4.998 C19 FI8 11  
FI8 C2  C12 C  0 1 N N N 76.282 91.379  106.496 0.639   3.640  -2.419 C2  FI8 12  
FI8 C20 C13 C  0 1 N N N 78.167 89.901  110.326 -0.635  2.574  -5.867 C20 FI8 13  
FI8 C21 C14 C  0 1 N N N 77.437 99.175  102.348 2.323   3.018  4.579  C21 FI8 14  
FI8 C22 C15 C  0 1 N N N 79.993 98.913  103.592 4.854   0.672  4.487  C22 FI8 15  
FI8 C23 C16 C  0 1 N N N 80.604 100.131 104.248 4.307   1.275  5.783  C23 FI8 16  
FI8 C24 C17 C  0 1 N N N 77.470 97.196  106.686 2.553   -1.167 1.971  C24 FI8 17  
FI8 C25 C18 C  0 1 N N N 77.114 94.859  108.266 0.755   -0.757 -0.477 C25 FI8 18  
FI8 C26 C19 C  0 1 N N R 73.532 90.746  102.906 -2.853  2.625  -0.149 C26 FI8 19  
FI8 C27 C20 C  0 1 N N S 72.445 89.722  103.246 -4.198  3.187  -0.617 C27 FI8 20  
FI8 C28 C21 C  0 1 N N S 71.613 89.359  102.075 -5.330  2.356  -0.005 C28 FI8 21  
FI8 C29 C22 C  0 1 N N S 71.170 90.526  101.293 -5.143  0.888  -0.403 C29 FI8 22  
FI8 C3  C23 C  0 1 N N N 75.959 92.166  105.229 0.549   3.815  -1.011 C3  FI8 23  
FI8 C30 C24 C  0 1 N N R 72.297 91.526  101.038 -3.761  0.415  0.056  C30 FI8 24  
FI8 C31 C25 C  0 1 N N N 71.717 92.754  100.428 -3.543  -1.032 -0.391 C31 FI8 25  
FI8 C32 C26 C  0 1 N N N 71.290 89.358  105.333 -3.926  4.342  -2.699 C32 FI8 26  
FI8 C33 C27 C  0 1 N N N 69.385 89.757  99.827  -6.565  -1.030 -0.425 C33 FI8 27  
FI8 C34 C28 C  0 1 Y N N 68.667 90.226  98.565  -7.602  -1.898 0.156  C34 FI8 28  
FI8 C35 C29 C  0 1 Y N N 68.213 91.546  98.466  -7.240  -2.956 1.005  C35 FI8 29  
FI8 C36 C30 C  0 1 Y N N 67.556 91.974  97.309  -8.222  -3.768 1.548  C36 FI8 30  
FI8 C37 C31 C  0 1 Y N N 67.354 91.089  96.257  -9.557  -3.534 1.254  C37 FI8 31  
FI8 C38 C32 C  0 1 Y N N 67.809 89.767  96.355  -9.918  -2.485 0.412  C38 FI8 32  
FI8 C39 C33 C  0 1 Y N N 68.466 89.339  97.512  -8.952  -1.668 -0.130 C39 FI8 33  
FI8 C4  C34 C  0 1 N N N 76.046 93.605  105.269 1.415   4.645  -0.392 C4  FI8 34  
FI8 C40 C35 C  0 1 N N N 68.962 87.903  97.621  -9.347  -0.534 -1.040 C40 FI8 35  
FI8 C41 C36 C  0 1 N N N 70.435 87.828  98.002  -9.585  0.728  -0.208 C41 FI8 36  
FI8 C42 C37 C  0 1 N N R 81.243 97.950  107.437 6.386   -0.827 1.341  C42 FI8 37  
FI8 C43 C38 C  0 1 N N S 82.654 98.534  107.369 7.357   -1.896 1.849  C43 FI8 38  
FI8 C44 C39 C  0 1 N N R 83.483 98.135  108.543 8.365   -2.225 0.744  C44 FI8 39  
FI8 C45 C40 C  0 1 N N S 82.799 98.386  109.812 7.606   -2.677 -0.507 C45 FI8 40  
FI8 C46 C41 C  0 1 N N N 81.363 97.826  109.819 6.625   -1.578 -0.924 C46 FI8 41  
FI8 C47 C42 C  0 1 N N N 80.666 98.292  111.079 5.820   -2.046 -2.138 C47 FI8 42  
FI8 C48 C43 C  0 1 N N N 81.429 96.298  109.815 7.403   -0.310 -1.285 C48 FI8 43  
FI8 C49 C44 C  0 1 N N N 83.371 98.315  112.187 9.047   -4.162 -1.689 C49 FI8 44  
FI8 C5  C45 C  0 1 N N N 75.702 94.284  103.951 1.441   4.799  1.059  C5  FI8 45  
FI8 C50 C46 C  0 1 N N N 83.899 97.577  113.397 10.030  -4.490 -2.783 C50 FI8 46  
FI8 C51 C47 C  0 1 N N N 85.392 97.859  113.603 11.269  -3.605 -2.637 C51 FI8 47  
FI8 C52 C48 C  0 1 N N N 83.631 96.077  113.286 10.439  -5.961 -2.677 C52 FI8 48  
FI8 C6  C49 C  0 1 N N N 75.752 95.629  103.875 2.383   5.565  1.624  C6  FI8 49  
FI8 C7  C50 C  0 1 N N N 75.415 96.339  102.568 2.442   5.696  3.123  C7  FI8 50  
FI8 C8  C51 C  0 1 N N S 76.684 96.737  101.817 3.711   5.020  3.642  C8  FI8 51  
FI8 C9  C52 C  0 1 N N N 77.499 97.690  102.669 3.481   3.536  3.765  C9  FI8 52  
FI8 O1  O1  O  0 1 N N N 76.643 92.053  107.624 -0.152  2.734  -3.033 O1  FI8 53  
FI8 O10 O2  O  0 1 N N N 70.689 90.061  100.009 -6.169  0.079  0.230  O10 FI8 54  
FI8 O11 O3  O  0 1 N N N 68.786 89.111  100.662 -6.066  -1.314 -1.497 O11 FI8 55  
FI8 O12 O4  O  0 1 N N N 66.718 91.505  95.137  -10.516 -4.335 1.784  O12 FI8 56  
FI8 O13 O5  O  0 1 N N N 68.410 92.409  99.493  -5.933  -3.183 1.291  O13 FI8 57  
FI8 O14 O6  O  0 1 N N N 80.597 98.263  108.676 5.736   -1.299 0.159  O14 FI8 58  
FI8 O15 O7  O  0 1 N N N 82.566 99.957  107.337 6.629   -3.076 2.198  O15 FI8 59  
FI8 O16 O8  O  0 1 N N N 84.699 98.888  108.524 9.230   -3.274 1.183  O16 FI8 60  
FI8 O17 O9  O  0 1 N N N 83.553 97.752  110.878 8.548   -2.921 -1.585 O17 FI8 61  
FI8 O18 O10 O  0 1 N N N 82.814 99.353  112.334 8.708   -5.017 -0.905 O18 FI8 62  
FI8 O2  O11 O  0 1 N N N 76.216 90.187  106.497 1.425   4.305  -3.068 O2  FI8 63  
FI8 O3  O12 O  0 1 N N N 77.453 95.573  101.548 4.785   5.261  2.730  O3  FI8 64  
FI8 O4  O13 O  0 1 N N N 80.475 98.474  106.381 5.407   -0.555 2.347  O4  FI8 65  
FI8 O5A O14 O  0 1 N N N 76.020 90.954  110.035 0.283   0.340  -5.775 O5A FI8 66  
FI8 O6  O15 O  0 1 N N N 74.129 91.146  104.067 -1.791  3.361  -0.760 O6  FI8 67  
FI8 O7  O16 O  0 1 N N N 72.992 91.888  102.244 -2.757  1.249  -0.524 O7  FI8 68  
FI8 O8  O17 O  0 1 N N N 70.440 88.654  102.552 -6.587  2.827  -0.494 O8  FI8 69  
FI8 O9  O18 O  0 1 N N N 71.586 90.275  104.275 -4.274  3.122  -2.042 O9  FI8 70  
FI8 CL1 CL1 CL 0 0 N N N 66.994 93.605  97.188  -7.780  -5.078 2.598  CL1 FI8 71  
FI8 CL2 CL2 CL 0 0 N N N 67.558 88.665  95.043  -11.592 -2.202 0.051  CL2 FI8 72  
FI8 H1  H1  H  0 1 N N N 76.112 90.497  103.860 -0.311  1.985  -0.331 H1  FI8 73  
FI8 H2  H2  H  0 1 N N N 75.731 92.070  103.079 -0.451  3.342  0.813  H2  FI8 74  
FI8 H3  H3  H  0 1 N N N 78.271 96.135  103.882 5.113   3.060  2.579  H3  FI8 75  
FI8 H4  H4  H  0 1 N N N 78.347 98.931  104.941 2.995   1.019  3.455  H4  FI8 76  
FI8 H5  H5  H  0 1 N N N 80.559 96.831  105.132 5.025   1.228  1.373  H5  FI8 77  
FI8 H6  H6  H  0 1 N N N 80.393 95.258  106.764 3.678   1.279  -0.204 H6  FI8 78  
FI8 H7  H7  H  0 1 N N N 80.226 93.292  108.045 2.676   1.468  -2.234 H7  FI8 79  
FI8 H8  H8  H  0 1 N N N 79.131 92.033  109.905 1.044   -0.341 -3.578 H8  FI8 80  
FI8 H9  H9  H  0 1 N N N 77.678 93.083  109.786 -0.138  0.253  -2.387 H9  FI8 81  
FI8 H10 H10 H  0 1 N N N 78.433 90.946  107.721 1.457   2.123  -4.179 H10 FI8 82  
FI8 H11 H11 H  0 1 N N N 76.767 89.524  108.731 -1.325  0.951  -4.630 H11 FI8 83  
FI8 H12 H12 H  0 1 N N N 77.726 89.148  110.996 0.314   2.965  -6.235 H12 FI8 84  
FI8 H13 H13 H  0 1 N N N 79.010 89.456  109.778 -1.265  2.296  -6.712 H13 FI8 85  
FI8 H14 H14 H  0 1 N N N 78.525 90.755  110.920 -1.138  3.338  -5.274 H14 FI8 86  
FI8 H15 H15 H  0 1 N N N 78.078 99.729  103.050 1.528   3.764  4.597  H15 FI8 87  
FI8 H16 H16 H  0 1 N N N 77.789 99.343  101.319 1.948   2.098  4.132  H16 FI8 88  
FI8 H17 H17 H  0 1 N N N 76.399 99.527  102.442 2.656   2.818  5.598  H17 FI8 89  
FI8 H18 H18 H  0 1 N N N 79.456 99.231  102.686 4.763   -0.414 4.524  H18 FI8 90  
FI8 H19 H19 H  0 1 N N N 80.800 98.219  103.315 5.904   0.945  4.374  H19 FI8 91  
FI8 H20 H20 H  0 1 N N N 81.298 100.617 103.546 3.234   1.092  5.844  H20 FI8 92  
FI8 H21 H21 H  0 1 N N N 79.807 100.837 104.524 4.804   0.812  6.636  H21 FI8 93  
FI8 H22 H22 H  0 1 N N N 81.151 99.825  105.152 4.494   2.348  5.792  H22 FI8 94  
FI8 H23 H23 H  0 1 N N N 76.916 96.496  107.329 3.032   -1.401 2.922  H23 FI8 95  
FI8 H24 H24 H  0 1 N N N 77.514 98.183  107.170 1.521   -0.863 2.149  H24 FI8 96  
FI8 H25 H25 H  0 1 N N N 76.958 97.286  105.717 2.567   -2.049 1.331  H25 FI8 97  
FI8 H26 H26 H  0 1 N N N 76.747 94.046  108.910 -0.089  -0.192 -0.082 H26 FI8 98  
FI8 H27 H27 H  0 1 N N N 77.052 95.814  108.809 0.455   -1.267 -1.392 H27 FI8 99  
FI8 H28 H28 H  0 1 N N N 76.497 94.914  107.357 1.077   -1.492 0.260  H28 FI8 100 
FI8 H29 H29 H  0 1 N N N 74.266 90.257  102.249 -2.779  2.713  0.935  H29 FI8 101 
FI8 H30 H30 H  0 1 N N N 72.935 88.815  103.630 -4.291  4.224  -0.294 H30 FI8 102 
FI8 H31 H31 H  0 1 N N N 72.194 88.692  101.421 -5.304  2.447  1.081  H31 FI8 103 
FI8 H32 H32 H  0 1 N N N 70.359 91.039  101.830 -5.220  0.792  -1.486 H32 FI8 104 
FI8 H34 H34 H  0 1 N N N 73.005 91.076  100.326 -3.700  0.474  1.143  H34 FI8 105 
FI8 H35 H35 H  0 1 N N N 72.518 93.484  100.239 -3.605  -1.090 -1.477 H35 FI8 106 
FI8 H36 H36 H  0 1 N N N 71.226 92.495  99.479  -2.560  -1.369 -0.064 H36 FI8 107 
FI8 H37 H37 H  0 1 N N N 70.978 93.191  101.116 -4.311  -1.668 0.051  H37 FI8 108 
FI8 H38 H38 H  0 1 N N N 70.637 89.847  106.071 -4.560  5.148  -2.329 H38 FI8 109 
FI8 H39 H39 H  0 1 N N N 70.780 88.475  104.921 -2.882  4.579  -2.496 H39 FI8 110 
FI8 H40 H40 H  0 1 N N N 72.226 89.047  105.821 -4.071  4.230  -3.774 H40 FI8 111 
FI8 H41 H41 H  0 1 N N N 76.330 94.152  106.156 2.128   5.201  -0.994 H41 FI8 112 
FI8 H43 H43 H  0 1 N N N 68.371 87.382  98.389  -8.549  -0.350 -1.759 H43 FI8 113 
FI8 H44 H44 H  0 1 N N N 68.822 87.406  96.650  -10.262 -0.796 -1.571 H44 FI8 114 
FI8 H45 H45 H  0 1 N N N 70.744 86.774  98.068  -10.382 0.545  0.512  H45 FI8 115 
FI8 H46 H46 H  0 1 N N N 71.038 88.340  97.237  -8.670  0.991  0.323  H46 FI8 116 
FI8 H47 H47 H  0 1 N N N 70.587 88.316  98.976  -9.871  1.549  -0.866 H47 FI8 117 
FI8 H48 H48 H  0 1 N N N 81.320 96.858  107.332 6.936   0.086  1.114  H48 FI8 118 
FI8 H49 H49 H  0 1 N N N 83.138 98.170  106.451 7.886   -1.521 2.725  H49 FI8 119 
FI8 H50 H50 H  0 1 N N N 83.713 97.062  108.464 8.955   -1.338 0.512  H50 FI8 120 
FI8 H51 H51 H  0 1 N N N 82.749 99.470  109.991 7.056   -3.592 -0.289 H51 FI8 121 
FI8 H52 H52 H  0 1 N N N 81.240 97.965  111.959 5.266   -2.948 -1.880 H52 FI8 122 
FI8 H53 H53 H  0 1 N N N 80.596 99.390  111.074 5.122   -1.263 -2.434 H53 FI8 123 
FI8 H54 H54 H  0 1 N N N 79.655 97.860  111.120 6.498   -2.259 -2.964 H54 FI8 124 
FI8 H55 H55 H  0 1 N N N 82.011 95.953  110.682 8.081   -0.523 -2.111 H55 FI8 125 
FI8 H56 H56 H  0 1 N N N 80.410 95.887  109.870 6.704   0.472  -1.582 H56 FI8 126 
FI8 H57 H57 H  0 1 N N N 81.913 95.954  108.889 7.976   0.023  -0.420 H57 FI8 127 
FI8 H58 H58 H  0 1 N N N 75.422 93.697  103.089 0.724   4.308  1.695  H58 FI8 128 
FI8 H59 H59 H  0 1 N N N 83.363 97.949  114.282 9.567   -4.311 -3.753 H59 FI8 129 
FI8 H60 H60 H  0 1 N N N 85.750 97.312  114.487 11.732  -3.785 -1.667 H60 FI8 130 
FI8 H61 H61 H  0 1 N N N 85.953 97.530  112.716 11.981  -3.842 -3.428 H61 FI8 131 
FI8 H62 H62 H  0 1 N N N 85.544 98.938  113.753 10.978  -2.557 -2.712 H62 FI8 132 
FI8 H63 H63 H  0 1 N N N 84.025 95.567  114.177 9.556   -6.592 -2.781 H63 FI8 133 
FI8 H64 H64 H  0 1 N N N 82.547 95.903  113.212 11.150  -6.198 -3.469 H64 FI8 134 
FI8 H65 H65 H  0 1 N N N 84.128 95.681  112.388 10.901  -6.141 -1.707 H65 FI8 135 
FI8 H66 H66 H  0 1 N N N 76.032 96.206  104.744 3.104   6.076  1.004  H66 FI8 136 
FI8 H67 H67 H  0 1 N N N 74.830 97.244  102.791 2.454   6.752  3.396  H67 FI8 137 
FI8 H68 H68 H  0 1 N N N 74.820 95.664  101.935 1.568   5.217  3.565  H68 FI8 138 
FI8 H69 H69 H  0 1 N N N 76.404 97.240  100.880 3.967   5.429  4.619  H69 FI8 139 
FI8 H70 H70 H  0 1 N N N 66.476 92.419  95.230  -10.731 -5.105 1.240  H70 FI8 140 
FI8 H71 H71 H  0 1 N N N 68.867 91.965  100.197 -5.613  -2.710 2.071  H71 FI8 141 
FI8 H72 H72 H  0 1 N N N 83.440 100.328 107.295 5.968   -2.939 2.890  H72 FI8 142 
FI8 H73 H73 H  0 1 N N N 85.236 98.642  109.268 9.738   -3.059 1.977  H73 FI8 143 
FI8 H74 H74 H  0 1 N N N 78.244 95.816  101.081 4.991   6.197  2.604  H74 FI8 144 
FI8 H75 H75 H  0 1 N N N 75.644 90.305  110.618 1.136   0.620  -6.135 H75 FI8 145 
FI8 H76 H76 H  0 1 N N N 69.735 88.749  101.922 -6.769  3.753  -0.284 H76 FI8 146 
# 
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 
FI8 CL2 C38 SING N N 1   
FI8 O12 C37 SING N N 2   
FI8 C37 C38 DOUB Y N 3   
FI8 C37 C36 SING Y N 4   
FI8 C38 C39 SING Y N 5   
FI8 CL1 C36 SING N N 6   
FI8 C36 C35 DOUB Y N 7   
FI8 C39 C40 SING N N 8   
FI8 C39 C34 DOUB Y N 9   
FI8 C40 C41 SING N N 10  
FI8 C35 C34 SING Y N 11  
FI8 C35 O13 SING N N 12  
FI8 C34 C33 SING N N 13  
FI8 C33 O10 SING N N 14  
FI8 C33 O11 DOUB N N 15  
FI8 O10 C29 SING N N 16  
FI8 C31 C30 SING N N 17  
FI8 C30 C29 SING N N 18  
FI8 C30 O7  SING N N 19  
FI8 C29 C28 SING N N 20  
FI8 O3  C8  SING N N 21  
FI8 C8  C7  SING N N 22  
FI8 C8  C9  SING N N 23  
FI8 C28 O8  SING N N 24  
FI8 C28 C27 SING N N 25  
FI8 O7  C26 SING N N 26  
FI8 C21 C9  SING N N 27  
FI8 C7  C6  SING N N 28  
FI8 C9  C10 DOUB N E 29  
FI8 C26 C27 SING N N 30  
FI8 C26 O6  SING N N 31  
FI8 C27 O9  SING N N 32  
FI8 C22 C23 SING N N 33  
FI8 C22 C11 SING N N 34  
FI8 C10 C11 SING N N 35  
FI8 C6  C5  DOUB N E 36  
FI8 C5  C4  SING N N 37  
FI8 C1  O6  SING N N 38  
FI8 C1  C3  SING N N 39  
FI8 O9  C32 SING N N 40  
FI8 C11 C12 SING N N 41  
FI8 C3  C4  DOUB N E 42  
FI8 C3  C2  SING N N 43  
FI8 C12 O4  SING N N 44  
FI8 C12 C13 SING N N 45  
FI8 O4  C42 SING N N 46  
FI8 C13 C24 SING N N 47  
FI8 C13 C14 DOUB N E 48  
FI8 C2  O2  DOUB N N 49  
FI8 C2  O1  SING N N 50  
FI8 C14 C15 SING N N 51  
FI8 O15 C43 SING N N 52  
FI8 C43 C42 SING N N 53  
FI8 C43 C44 SING N N 54  
FI8 C42 O14 SING N N 55  
FI8 O1  C18 SING N N 56  
FI8 C15 C25 SING N N 57  
FI8 C15 C16 DOUB N E 58  
FI8 C16 C17 SING N N 59  
FI8 C18 C17 SING N N 60  
FI8 C18 C19 SING N N 61  
FI8 O16 C44 SING N N 62  
FI8 C44 C45 SING N N 63  
FI8 O14 C46 SING N N 64  
FI8 C19 O5A SING N N 65  
FI8 C19 C20 SING N N 66  
FI8 C45 C46 SING N N 67  
FI8 C45 O17 SING N N 68  
FI8 C48 C46 SING N N 69  
FI8 C46 C47 SING N N 70  
FI8 O17 C49 SING N N 71  
FI8 C49 O18 DOUB N N 72  
FI8 C49 C50 SING N N 73  
FI8 C52 C50 SING N N 74  
FI8 C50 C51 SING N N 75  
FI8 C1  H1  SING N N 76  
FI8 C1  H2  SING N N 77  
FI8 C10 H3  SING N N 78  
FI8 C11 H4  SING N N 79  
FI8 C12 H5  SING N N 80  
FI8 C14 H6  SING N N 81  
FI8 C16 H7  SING N N 82  
FI8 C17 H8  SING N N 83  
FI8 C17 H9  SING N N 84  
FI8 C18 H10 SING N N 85  
FI8 C19 H11 SING N N 86  
FI8 C20 H12 SING N N 87  
FI8 C20 H13 SING N N 88  
FI8 C20 H14 SING N N 89  
FI8 C21 H15 SING N N 90  
FI8 C21 H16 SING N N 91  
FI8 C21 H17 SING N N 92  
FI8 C22 H18 SING N N 93  
FI8 C22 H19 SING N N 94  
FI8 C23 H20 SING N N 95  
FI8 C23 H21 SING N N 96  
FI8 C23 H22 SING N N 97  
FI8 C24 H23 SING N N 98  
FI8 C24 H24 SING N N 99  
FI8 C24 H25 SING N N 100 
FI8 C25 H26 SING N N 101 
FI8 C25 H27 SING N N 102 
FI8 C25 H28 SING N N 103 
FI8 C26 H29 SING N N 104 
FI8 C27 H30 SING N N 105 
FI8 C28 H31 SING N N 106 
FI8 C29 H32 SING N N 107 
FI8 C30 H34 SING N N 108 
FI8 C31 H35 SING N N 109 
FI8 C31 H36 SING N N 110 
FI8 C31 H37 SING N N 111 
FI8 C32 H38 SING N N 112 
FI8 C32 H39 SING N N 113 
FI8 C32 H40 SING N N 114 
FI8 C4  H41 SING N N 115 
FI8 C40 H43 SING N N 116 
FI8 C40 H44 SING N N 117 
FI8 C41 H45 SING N N 118 
FI8 C41 H46 SING N N 119 
FI8 C41 H47 SING N N 120 
FI8 C42 H48 SING N N 121 
FI8 C43 H49 SING N N 122 
FI8 C44 H50 SING N N 123 
FI8 C45 H51 SING N N 124 
FI8 C47 H52 SING N N 125 
FI8 C47 H53 SING N N 126 
FI8 C47 H54 SING N N 127 
FI8 C48 H55 SING N N 128 
FI8 C48 H56 SING N N 129 
FI8 C48 H57 SING N N 130 
FI8 C5  H58 SING N N 131 
FI8 C50 H59 SING N N 132 
FI8 C51 H60 SING N N 133 
FI8 C51 H61 SING N N 134 
FI8 C51 H62 SING N N 135 
FI8 C52 H63 SING N N 136 
FI8 C52 H64 SING N N 137 
FI8 C52 H65 SING N N 138 
FI8 C6  H66 SING N N 139 
FI8 C7  H67 SING N N 140 
FI8 C7  H68 SING N N 141 
FI8 C8  H69 SING N N 142 
FI8 O12 H70 SING N N 143 
FI8 O13 H71 SING N N 144 
FI8 O15 H72 SING N N 145 
FI8 O16 H73 SING N N 146 
FI8 O3  H74 SING N N 147 
FI8 O5A H75 SING N N 148 
FI8 O8  H76 SING N N 149 
# 
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 
FI8 InChI            InChI                1.03  
;InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
;
FI8 InChIKey         InChI                1.03  ZVGNESXIJDCBKN-UUEYKCAUSA-N 
FI8 SMILES_CANONICAL CACTVS               3.385 
"CC[C@H]1\C=C(/C)[C@@H](O)C\C=C\C=C(/CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[C@H](O)[C@@H]2OC)C(=O)O[C@@H](C/C=C(C)/C=C(C)/[C@@H]1O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)[C@@H](C)O" 
FI8 SMILES           CACTVS               3.385 "CC[CH]1C=C(C)[CH](O)CC=CC=C(CO[CH]2O[CH](C)[CH](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[CH](O)[CH]2OC)C(=O)O[CH](CC=C(C)C=C(C)[CH]1O[CH]4OC(C)(C)[CH](OC(=O)C(C)C)[CH](O)[CH]4O)[CH](C)O" 
FI8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 
"CCc1c(c(c(c(c1Cl)O)Cl)O)C(=O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)OC)OC/C/3=C\C=C\C[C@@H](/C(=C/[C@@H]([C@H](/C(=C/C(=C/C[C@H](OC3=O)[C@@H](C)O)/C)/C)O[C@H]4[C@H]([C@H]([C@@H](C(O4)(C)C)OC(=O)C(C)C)O)O)CC)/C)O)C" 
FI8 SMILES           "OpenEye OEToolkits" 2.0.6 "CCc1c(c(c(c(c1Cl)O)Cl)O)C(=O)OC2C(OC(C(C2O)OC)OCC3=CC=CCC(C(=CC(C(C(=CC(=CCC(OC3=O)C(C)O)C)C)OC4C(C(C(C(O4)(C)C)OC(=O)C(C)C)O)O)CC)C)O)C" 
# 
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 
FI8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{E},5~{E},8~{S},9~{E},11~{S},12~{R},13~{E},15~{E},18~{S})-12-[(2~{R},3~{S},4~{R},5~{S})-6,6-dimethyl-5-(2-methylpropanoyloxy)-3,4-bis(oxidanyl)oxan-2-yl]oxy-11-ethyl-9,13,15-trimethyl-8-oxidanyl-18-[(1~{R})-1-oxidanylethyl]-2-oxidanylidene-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-5-methoxy-2-methyl-4-oxidanyl-oxan-3-yl] 3,5-bis(chloranyl)-2-ethyl-4,6-bis(oxidanyl)benzoate
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FI8 "Create component"   2017-12-20 EBI  
FI8 "Other modification" 2017-12-20 EBI  
FI8 "Initial release"    2018-02-28 RCSB 
# 
