data_858
# 
_chem_comp.id                                    858 
_chem_comp.name                                  C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C53 H78 N2 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         L-709,858 
_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                        935.193 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     858 
_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        1QPF 
_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 
858 C1   C1   C 0 1 N N N 4.035   45.828 107.773 2.324  -0.605 1.022   C1   858 1   
858 C2   C2   C 0 1 N N S 5.021   44.684 107.958 3.500  0.194  1.511   C2   858 2   
858 C3   C3   C 0 1 N N N 6.297   45.202 108.616 4.804  -0.466 1.035   C3   858 3   
858 C4   C4   C 0 1 N N N 7.088   46.142 107.730 5.991  0.362  1.533   C4   858 4   
858 C5   C5   C 0 1 N N N 7.455   45.448 106.435 5.972  0.437  3.059   C5   858 5   
858 C6   C6   C 0 1 N N N 6.209   44.928 105.738 4.671  1.107  3.532   C6   858 6   
858 C8   C8   C 0 1 N N N 5.235   42.804 106.459 2.610  -0.185 3.787   C8   858 7   
858 C9   C9   C 0 1 N N N 5.662   42.147 105.297 2.455  0.329  5.172   C9   858 8   
858 C10  C10  C 0 1 N N R 4.894   42.032 103.976 1.867  -0.528 6.272   C10  858 9   
858 C11  C11  C 0 1 N N R 3.358   41.901 104.253 2.532  -0.128 7.587   C11  858 10  
858 C12  C12  C 0 1 N N N 2.589   42.321 103.000 1.572  0.748  8.401   C12  858 11  
858 C13  C13  C 0 1 N N S 3.094   43.632 102.402 0.365  -0.153 8.707   C13  858 12  
858 C14  C14  C 0 1 N N R 4.577   43.495 102.074 -0.254 -0.641 7.403   C14  858 13  
858 C15  C15  C 0 1 N N S 5.355   44.608 101.373 -1.646 0.008  7.251   C15  858 14  
858 C16  C16  C 0 1 N N N 4.994   45.975 101.958 -2.355 -0.656 6.070   C16  858 15  
858 C17  C17  C 0 1 N N S 5.696   47.195 101.360 -3.519 0.210  5.580   C17  858 16  
858 C18  C18  C 0 1 N N N 5.134   47.757 100.047 -4.606 -0.692 5.010   C18  858 17  
858 C19  C19  C 0 1 N N N 3.965   48.679 100.356 -5.254 -0.135 3.764   C19  858 18  
858 C20  C20  C 0 1 N N N 2.701   48.248 100.316 -4.634 -0.257 2.623   C20  858 19  
858 C21  C21  C 0 1 N N R 1.540   49.062 100.839 -5.117 0.241  1.296   C21  858 20  
858 C22  C22  C 0 1 N N N 1.212   48.663 102.278 -4.048 -0.031 0.258   C22  858 21  
858 C23  C23  C 0 1 N N N 1.640   49.603 103.393 -3.510 -1.416 0.052   C23  858 22  
858 C24  C24  C 0 1 N N S 1.571   48.953 104.779 -2.113 -1.364 -0.559  C24  858 23  
858 C25  C25  C 0 1 N N R 2.710   47.913 104.978 -1.131 -0.634 0.347   C25  858 24  
858 C26  C26  C 0 1 N N S 2.575   47.188 106.341 0.259  -0.578 -0.282  C26  858 25  
858 C27  C27  C 0 1 N N N 1.245   46.462 106.438 0.229  0.264  -1.532  C27  858 26  
858 C28  C28  C 0 1 N N N 0.458   46.785 107.465 0.555  -0.262 -2.686  C28  858 27  
858 C29  C29  C 0 1 N N R -0.935  46.289 107.587 0.695  0.614  -3.903  C29  858 28  
858 C30  C30  C 0 1 N N N -1.479  46.048 108.997 2.062  0.377  -4.548  C30  858 29  
858 C31  C31  C 0 1 N N R -2.919  45.532 109.042 2.205  1.268  -5.783  C31  858 30  
858 C32  C32  C 0 1 N N R -3.857  46.491 108.271 1.102  0.928  -6.787  C32  858 31  
858 C33  C33  C 0 1 N N N -3.301  46.799 106.881 -0.265 1.165  -6.143  C33  858 32  
858 C34  C34  C 0 1 N N N -1.873  47.275 106.901 -0.407 0.274  -4.907  C34  858 33  
858 C35  C35  C 0 1 N N N 2.981   40.469 104.613 3.049  -1.342 8.347   C35  858 34  
858 C36  C36  C 0 1 N N N 7.184   46.898 101.195 -3.004 1.199  4.536   C36  858 35  
858 C37  C37  C 0 1 N N N 4.313   50.108 100.771 -6.611 0.513  3.892   C37  858 36  
858 C38  C38  C 0 1 N N N 0.332   48.832 99.926  -5.358 1.749  1.314   C38  858 37  
858 C39  C39  C 0 1 N N N -0.848  49.741 100.204 -6.017 2.176  0.001   C39  858 38  
858 C41  C41  C 0 1 N N N 4.064   48.595 104.895 -1.029 -1.358 1.695   C41  858 39  
858 C42  C42  C 0 1 N N N 0.878   45.378 105.428 -0.175 1.714  -1.454  C42  858 40  
858 C43  C43  C 0 1 N N N 1.224   44.658 101.455 0.418  -0.749 10.917  C43  858 41  
858 C44  C44  C 0 1 N N N 5.879   43.433 99.457  -2.262 2.081  8.013   C44  858 42  
858 C45  C45  C 0 1 N N N -2.832  44.560 111.288 4.388  1.973  -5.784  C45  858 43  
858 C58  C58  C 0 1 Y N N -6.205  46.418 108.511 0.665  1.089  -8.978  C58  858 44  
858 C59  C59  C 0 1 Y N N -6.429  46.449 109.886 -0.658 1.342  -9.325  C59  858 45  
858 C60  C60  C 0 1 Y N N -7.166  46.860 107.606 1.405  0.162  -9.686  C60  858 46  
858 C61  C61  C 0 1 Y N N -8.394  47.345 108.079 0.814  -0.527 -10.746 C61  858 47  
858 C62  C62  C 0 1 Y N N -7.614  46.921 110.375 -1.250 0.671  -10.372 C62  858 48  
858 C63  C63  C 0 1 Y N N -8.577  47.358 109.457 -0.523 -0.269 -11.094 C63  858 49  
858 C64  C64  C 0 1 Y N N -9.504  47.799 107.410 1.286  -1.550 -11.682 C64  858 50  
858 N65  N65  N 0 1 Y N N -9.921  47.857 109.638 -0.829 -1.082 -12.165 N65  858 51  
858 C66  C66  C 0 1 Y N N -10.557 48.159 108.255 0.261  -1.837 -12.500 C66  858 52  
858 C67  C67  C 0 1 N N N -10.618 48.026 110.946 -2.127 -1.130 -12.843 C67  858 53  
858 C68  C68  C 0 1 N N N -10.919 46.698 111.634 -3.015 -2.179 -12.170 C68  858 54  
858 N7   N7   N 0 1 N N N 5.465   44.099 106.695 3.543  0.332  2.968   N7   858 55  
858 O1   O1   O 0 1 N N N 3.607   46.207 106.533 1.201  0.021  0.640   O1   858 56  
858 O2   O2   O 0 1 N N N 3.628   46.448 108.752 2.395  -1.813 0.969   O2   858 57  
858 O3   O3   O 0 1 N N N 4.612   42.125 107.284 1.938  -1.132 3.416   O3   858 58  
858 O4   O4   O 0 1 N N N 6.780   41.622 105.282 2.765  1.470  5.428   O4   858 59  
858 O5   O5   O 0 1 N N N 5.242   43.217 103.277 0.490  -0.453 6.261   O5   858 60  
858 O6   O6   O 0 1 N N N 5.399   40.978 103.176 2.269  -1.892 6.001   O6   858 61  
858 O7   O7   O 0 1 N N N 2.406   43.906 101.214 0.656  -1.229 9.592   O7   858 62  
858 O8   O8   O 0 1 N N N 5.069   44.493 99.984  -1.481 1.407  7.024   O8   858 63  
858 O9   O9   O 0 1 N N N 0.611   47.617 102.522 -3.626 0.890  -0.409  O9   858 64  
858 O10  O10  O 0 1 N N N 1.700   50.018 105.733 -1.655 -2.693 -0.804  O10  858 65  
858 O11  O11  O 0 1 N N N -3.403  45.521 110.382 3.482  1.047  -6.386  O11  858 66  
858 O12  O12  O 0 1 N N N -5.079  45.876 108.033 1.235  1.760  -7.942  O12  858 67  
858 H2   H2   H 0 1 N N N 4.479   43.924 108.568 3.444  1.195  1.062   H2   858 68  
858 H31A 1H3  H 0 0 N N N 6.070   45.679 109.597 4.817  -0.508 -0.051  H31A 858 69  
858 H32A 2H3  H 0 0 N N N 6.934   44.356 108.965 4.871  -1.475 1.442   H32A 858 70  
858 H41  1H4  H 0 1 N N N 6.548   47.101 107.551 5.932  1.367  1.118   H41  858 71  
858 H42  2H4  H 0 1 N N N 7.983   46.553 108.251 6.918  -0.105 1.206   H42  858 72  
858 H51  1H5  H 0 1 N N N 8.058   46.107 105.768 6.828  1.024  3.405   H51  858 73  
858 H52  2H5  H 0 1 N N N 8.207   44.640 106.596 6.034  -0.569 3.473   H52  858 74  
858 H61  1H6  H 0 1 N N N 5.587   45.743 105.300 4.634  2.132  3.170   H61  858 75  
858 H62A 2H6  H 0 0 N N N 6.438   44.389 104.789 4.637  1.089  4.619   H62A 858 76  
858 H11  H11  H 0 1 N N N 3.097   42.559 105.114 3.419  0.495  7.335   H11  858 77  
858 H121 1H12 H 0 0 N N N 2.595   41.507 102.237 2.048  1.079  9.336   H121 858 78  
858 H122 2H12 H 0 0 N N N 1.493   42.371 103.203 1.267  1.634  7.835   H122 858 79  
858 H13  H13  H 0 1 N N N 2.929   44.454 103.136 -0.397 0.475  9.220   H13  858 80  
858 H14  H14  H 0 1 N N N 4.563   42.703 101.289 -0.448 -1.730 7.532   H14  858 81  
858 H15  H15  H 0 1 N N N 6.454   44.510 101.530 -2.212 -0.150 8.167   H15  858 82  
858 H161 1H16 H 0 0 N N N 3.889   46.120 101.908 -2.729 -1.631 6.379   H161 858 83  
858 H162 2H16 H 0 0 N N N 5.151   45.960 103.061 -1.637 -0.793 5.257   H162 858 84  
858 H17  H17  H 0 1 N N N 5.502   48.005 102.101 -3.918 0.769  6.431   H17  858 85  
858 H18  H18  H 0 1 N N N 5.917   48.258 99.432  -5.385 -0.838 5.766   H18  858 86  
858 H182 2H18 H 0 0 N N N 4.858   46.952 99.326  -4.180 -1.669 4.761   H182 858 87  
858 H20  H20  H 0 1 N N N 2.618   47.245 99.862  -3.693 -0.822 2.645   H20  858 88  
858 H21  H21  H 0 1 N N N 1.807   50.144 100.840 -6.026 -0.277 1.011   H21  858 89  
858 H231 1H23 H 0 0 N N N 2.656   50.017 103.197 -4.180 -1.936 -0.658  H231 858 90  
858 H232 2H23 H 0 0 N N N 1.049   50.548 103.366 -3.517 -1.971 0.982   H232 858 91  
858 H24  H24  H 0 1 N N N 0.609   48.401 104.903 -2.188 -0.840 -1.522  H24  858 92  
858 H25  H25  H 0 1 N N N 2.625   47.154 104.165 -1.482 0.387  0.524   H25  858 93  
858 H26  H26  H 0 1 N N N 2.655   47.980 107.121 0.587  -1.582 -0.536  H26  858 94  
858 H28  H28  H 0 1 N N N 0.948   47.447 108.197 0.723  -1.326 -2.765  H28  858 95  
858 H29  H29  H 0 1 N N N -0.895  45.281 107.111 0.609  1.660  -3.609  H29  858 96  
858 H301 1H30 H 0 0 N N N -0.803  45.363 109.561 2.848  0.620  -3.833  H301 858 97  
858 H302 2H30 H 0 0 N N N -1.377  46.970 109.615 2.149  -0.668 -4.842  H302 858 98  
858 H31  H31  H 0 1 N N N -2.913  44.509 108.597 2.118  2.314  -5.489  H31  858 99  
858 H32  H32  H 0 1 N N N -3.953  47.411 108.893 1.188  -0.117 -7.082  H32  858 100 
858 H331 1H33 H 0 0 N N N -3.415  45.919 106.205 -1.051 0.922  -6.858  H331 858 101 
858 H332 2H33 H 0 0 N N N -3.953  47.528 106.346 -0.351 2.211  -5.848  H332 858 102 
858 H341 1H34 H 0 0 N N N -1.795  48.287 107.360 -0.320 -0.771 -5.201  H341 858 103 
858 H342 2H34 H 0 0 N N N -1.517  47.516 105.872 -1.381 0.443  -4.448  H342 858 104 
858 H351 1H35 H 0 0 N N N 1.887   40.375 104.810 3.515  -1.017 9.277   H351 858 105 
858 H352 2H35 H 0 0 N N N 3.319   39.748 103.832 2.218  -2.011 8.571   H352 858 106 
858 H353 3H35 H 0 0 N N N 3.585   40.089 105.469 3.783  -1.867 7.736   H353 858 107 
858 H361 1H36 H 0 0 N N N 7.695   47.787 100.759 -3.827 1.826  4.193   H361 858 108 
858 H362 2H36 H 0 0 N N N 7.655   46.566 102.149 -2.231 1.826  4.980   H362 858 109 
858 H363 3H36 H 0 0 N N N 7.365   45.973 100.598 -2.588 0.652  3.691   H363 858 110 
858 H371 1H37 H 0 0 N N N 3.455   50.784 100.997 -6.995 0.752  2.901   H371 858 111 
858 H372 2H37 H 0 0 N N N 5.012   50.086 101.638 -7.296 -0.172 4.391   H372 858 112 
858 H373 3H37 H 0 0 N N N 4.964   50.575 99.995  -6.522 1.428  4.478   H373 858 113 
858 H381 1H38 H 0 0 N N N 0.635   48.905 98.855  -4.406 2.268  1.429   H381 858 114 
858 H382 2H38 H 0 0 N N N 0.015   47.763 99.962  -6.012 2.003  2.149   H382 858 115 
858 H391 1H39 H 0 0 N N N -1.727  49.573 99.539  -6.274 3.234  0.051   H391 858 116 
858 H392 2H39 H 0 0 N N N -1.151  49.667 101.274 -5.325 2.009  -0.823  H392 858 117 
858 H393 3H39 H 0 0 N N N -0.531  50.809 100.167 -6.922 1.590  -0.157  H393 858 118 
858 H411 1H41 H 0 0 N N N 4.880   47.849 105.037 -2.014 -1.407 2.158   H411 858 119 
858 H412 2H41 H 0 0 N N N 4.184   49.167 103.945 -0.651 -2.368 1.537   H412 858 120 
858 H413 3H41 H 0 0 N N N 4.146   49.445 105.611 -0.347 -0.814 2.349   H413 858 121 
858 H421 1H42 H 0 0 N N N -0.098  44.844 105.499 -0.234 2.129  -2.460  H421 858 122 
858 H422 2H42 H 0 0 N N N 0.965   45.810 104.404 -1.148 1.793  -0.970  H422 858 123 
858 H423 3H42 H 0 0 N N N 1.692   44.616 105.422 0.564  2.267  -0.875  H423 858 124 
858 H431 1H43 H 0 0 N N N 0.676   44.876 100.508 0.628  -1.543 11.634  H431 858 125 
858 H432 2H43 H 0 0 N N N 0.565   44.153 102.200 1.068  0.102  11.117  H432 858 126 
858 H433 3H43 H 0 0 N N N 1.444   45.592 102.022 -0.622 -0.441 11.011  H433 858 127 
858 H441 1H44 H 0 0 N N N 5.654   43.342 98.368  -2.239 3.154  7.825   H441 858 128 
858 H442 2H44 H 0 0 N N N 6.965   43.573 99.665  -3.292 1.726  7.966   H442 858 129 
858 H443 3H44 H 0 0 N N N 5.746   42.472 100.007 -1.852 1.876  9.002   H443 858 130 
858 H451 1H45 H 0 0 N N N -3.210  44.551 112.336 5.381  1.842  -6.214  H451 858 131 
858 H452 2H45 H 0 0 N N N -2.931  43.538 110.852 4.044  2.991  -5.969  H452 858 132 
858 H453 3H45 H 0 0 N N N -1.723  44.676 111.297 4.431  1.794  -4.709  H453 858 133 
858 H59  H59  H 0 1 N N N -5.660  46.096 110.594 -1.227 2.072  -8.767  H59  858 134 
858 H60  H60  H 0 1 N N N -6.956  46.826 106.523 2.434  -0.029 -9.419  H60  858 135 
858 H62  H62  H 0 1 N N N -7.785  46.948 111.464 -2.278 0.876  -10.633 H62  858 136 
858 H64  H64  H 0 1 N N N -9.545  47.867 106.309 2.272  -1.990 -11.709 H64  858 137 
858 H66  H66  H 0 1 N N N -11.541 48.544 107.941 0.292  -2.558 -13.304 H66  858 138 
858 H671 1H67 H 0 0 N N N -10.042 48.702 111.619 -2.606 -0.153 -12.779 H671 858 139 
858 H672 2H67 H 0 0 N N N -11.545 48.633 110.827 -1.980 -1.395 -13.890 H672 858 140 
858 H681 1H68 H 0 0 N N N -11.440 46.824 112.611 -3.980 -2.214 -12.674 H681 858 141 
858 H682 2H68 H 0 0 N N N -11.494 46.021 110.960 -2.535 -3.155 -12.234 H682 858 142 
858 H683 3H68 H 0 0 N N N -9.991  46.090 111.752 -3.161 -1.913 -11.123 H683 858 143 
858 HO6  HO6  H 0 1 N N N 4.922   40.906 102.357 1.918  -2.120 5.129   HO6  858 144 
858 HO10 0HO1 H 0 0 N N N 1.657   49.615 106.592 -2.308 -3.112 -1.381  HO10 858 145 
# 
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 
858 C1  C2   SING N N 1   
858 C1  O1   SING N N 2   
858 C1  O2   DOUB N N 3   
858 C2  C3   SING N N 4   
858 C2  N7   SING N N 5   
858 C2  H2   SING N N 6   
858 C3  C4   SING N N 7   
858 C3  H31A SING N N 8   
858 C3  H32A SING N N 9   
858 C4  C5   SING N N 10  
858 C4  H41  SING N N 11  
858 C4  H42  SING N N 12  
858 C5  C6   SING N N 13  
858 C5  H51  SING N N 14  
858 C5  H52  SING N N 15  
858 C6  N7   SING N N 16  
858 C6  H61  SING N N 17  
858 C6  H62A SING N N 18  
858 C8  C9   SING N N 19  
858 C8  N7   SING N N 20  
858 C8  O3   DOUB N N 21  
858 C9  C10  SING N N 22  
858 C9  O4   DOUB N N 23  
858 C10 C11  SING N N 24  
858 C10 O5   SING N N 25  
858 C10 O6   SING N N 26  
858 C11 C12  SING N N 27  
858 C11 C35  SING N N 28  
858 C11 H11  SING N N 29  
858 C12 C13  SING N N 30  
858 C12 H121 SING N N 31  
858 C12 H122 SING N N 32  
858 C13 C14  SING N N 33  
858 C13 O7   SING N N 34  
858 C13 H13  SING N N 35  
858 C14 C15  SING N N 36  
858 C14 O5   SING N N 37  
858 C14 H14  SING N N 38  
858 C15 C16  SING N N 39  
858 C15 O8   SING N N 40  
858 C15 H15  SING N N 41  
858 C16 C17  SING N N 42  
858 C16 H161 SING N N 43  
858 C16 H162 SING N N 44  
858 C17 C18  SING N N 45  
858 C17 C36  SING N N 46  
858 C17 H17  SING N N 47  
858 C18 C19  SING N N 48  
858 C18 H18  SING N N 49  
858 C18 H182 SING N N 50  
858 C19 C20  DOUB N E 51  
858 C19 C37  SING N N 52  
858 C20 C21  SING N N 53  
858 C20 H20  SING N N 54  
858 C21 C22  SING N N 55  
858 C21 C38  SING N N 56  
858 C21 H21  SING N N 57  
858 C22 C23  SING N N 58  
858 C22 O9   DOUB N N 59  
858 C23 C24  SING N N 60  
858 C23 H231 SING N N 61  
858 C23 H232 SING N N 62  
858 C24 C25  SING N N 63  
858 C24 O10  SING N N 64  
858 C24 H24  SING N N 65  
858 C25 C26  SING N N 66  
858 C25 C41  SING N N 67  
858 C25 H25  SING N N 68  
858 C26 C27  SING N N 69  
858 C26 O1   SING N N 70  
858 C26 H26  SING N N 71  
858 C27 C28  DOUB N E 72  
858 C27 C42  SING N N 73  
858 C28 C29  SING N N 74  
858 C28 H28  SING N N 75  
858 C29 C30  SING N N 76  
858 C29 C34  SING N N 77  
858 C29 H29  SING N N 78  
858 C30 C31  SING N N 79  
858 C30 H301 SING N N 80  
858 C30 H302 SING N N 81  
858 C31 C32  SING N N 82  
858 C31 O11  SING N N 83  
858 C31 H31  SING N N 84  
858 C32 C33  SING N N 85  
858 C32 O12  SING N N 86  
858 C32 H32  SING N N 87  
858 C33 C34  SING N N 88  
858 C33 H331 SING N N 89  
858 C33 H332 SING N N 90  
858 C34 H341 SING N N 91  
858 C34 H342 SING N N 92  
858 C35 H351 SING N N 93  
858 C35 H352 SING N N 94  
858 C35 H353 SING N N 95  
858 C36 H361 SING N N 96  
858 C36 H362 SING N N 97  
858 C36 H363 SING N N 98  
858 C37 H371 SING N N 99  
858 C37 H372 SING N N 100 
858 C37 H373 SING N N 101 
858 C38 C39  SING N N 102 
858 C38 H381 SING N N 103 
858 C38 H382 SING N N 104 
858 C39 H391 SING N N 105 
858 C39 H392 SING N N 106 
858 C39 H393 SING N N 107 
858 C41 H411 SING N N 108 
858 C41 H412 SING N N 109 
858 C41 H413 SING N N 110 
858 C42 H421 SING N N 111 
858 C42 H422 SING N N 112 
858 C42 H423 SING N N 113 
858 C43 O7   SING N N 114 
858 C43 H431 SING N N 115 
858 C43 H432 SING N N 116 
858 C43 H433 SING N N 117 
858 C44 O8   SING N N 118 
858 C44 H441 SING N N 119 
858 C44 H442 SING N N 120 
858 C44 H443 SING N N 121 
858 C45 O11  SING N N 122 
858 C45 H451 SING N N 123 
858 C45 H452 SING N N 124 
858 C45 H453 SING N N 125 
858 C58 C59  DOUB Y N 126 
858 C58 C60  SING Y N 127 
858 C58 O12  SING N N 128 
858 C59 C62  SING Y N 129 
858 C59 H59  SING N N 130 
858 C60 C61  DOUB Y N 131 
858 C60 H60  SING N N 132 
858 C61 C63  SING Y N 133 
858 C61 C64  SING Y N 134 
858 C62 C63  DOUB Y N 135 
858 C62 H62  SING N N 136 
858 C63 N65  SING Y N 137 
858 C64 C66  DOUB Y N 138 
858 C64 H64  SING N N 139 
858 N65 C66  SING Y N 140 
858 N65 C67  SING N N 141 
858 C66 H66  SING N N 142 
858 C67 C68  SING N N 143 
858 C67 H671 SING N N 144 
858 C67 H672 SING N N 145 
858 C68 H681 SING N N 146 
858 C68 H682 SING N N 147 
858 C68 H683 SING N N 148 
858 O6  HO6  SING N N 149 
858 O10 HO10 SING N N 150 
# 
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 
858 SMILES           ACDLabs              10.04 O=C5C(=O)N1CCCCC1C(=O)OC(C(=C/C4CCC(Oc3cc2ccn(c2cc3)CC)C(OC)C4)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C6OC5(O)C(C)CC6OC)C)C)CC 
858 InChI            InChI                1.02b 
;InChI=1/C53H78N2O12/c1-11-37-24-31(3)23-32(4)25-46(63-9)49-47(64-10)27-34(6)53(61,67-49)50(58)51(59)55-21-14-13-15-41(55)52(60)66-48(35(7)42(56)30-43(37)57)33(5)26-36-16-19-44(45(28-36)62-8)65-39-17-18-40-38(29-39)20-22-54(40)12-2/h17-18,20,22,24,26,29,32,34-37,41-42,44-49,56,61H,11-16,19,21,23,25,27-28,30H2,1-10H3/b31-24+,33-26+/t32-,34+,35+,36-,37+,41-,42-,44+,45+,46-,47-,48+,49+,53+/m0/s1
;
858 InChIKey         InChI                1.02b CXVGRMOIFTUTMT-IUQQQLKSBE 
858 SMILES_CANONICAL CACTVS               3.341 CC[C@@H]1/C=C(C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](Oc5ccc6n(CC)ccc6c5)[C@@H](C4)OC 
858 SMILES           CACTVS               3.341 CC[CH]1C=C(C)C[CH](C)C[CH](OC)[CH]2O[C](O)([CH](C)C[CH]2OC)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH]([CH](C)[CH](O)CC1=O)C(C)=C[CH]4CC[CH](Oc5ccc6n(CC)ccc6c5)[CH](C4)OC 
858 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]1\C=C(\C[C@@H](C[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](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)Oc5ccc6c(c5)ccn6CC)/C)O)C)OC)OC)C)/C 
858 SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Oc5ccc6c(c5)ccn6CC)C)O)C)OC)OC)C)C 
# 
_pdbx_chem_comp_identifier.comp_id           858 
_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)-8-ethyl-3-[(E)-2-{(1R,3R,4R)-4-[(1-ethyl-1H-indol-5-yl)oxy]-3-methoxycyclohexyl}-1-methylethenyl]-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-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
;
# 
