data_587
# 
_chem_comp.id                                    587 
_chem_comp.name                                  "C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C52 H76 N2 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         L-709,587 
_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                        937.165 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     587 
_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        1QPL 
_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 
587 C1   C1   C 0 1 N N N 22.404 32.815 -10.168 2.387  -0.566 0.718   C1   587 1   
587 C2   C2   C 0 1 N N S 23.359 32.024 -9.283  3.578  0.218  1.182   C2   587 2   
587 C3   C3   C 0 1 N N N 24.036 32.961 -8.286  4.872  -0.458 0.699   C3   587 3   
587 C4   C4   C 0 1 N N N 24.980 33.933 -8.949  6.071  0.374  1.163   C4   587 4   
587 C5   C5   C 0 1 N N N 26.013 33.181 -9.766  6.080  0.464  2.689   C5   587 5   
587 C6   C6   C 0 1 N N N 25.344 32.276 -10.779 4.789  1.140  3.172   C6   587 6   
587 C8   C8   C 0 1 N N N 24.659 30.122 -9.984  2.737  -0.150 3.485   C8   587 7   
587 C9   C9   C 0 1 N N N 25.663 29.409 -10.637 2.626  0.375  4.875   C9   587 8   
587 C10  C10  C 0 1 N N R 25.602 28.797 -12.033 2.028  -0.459 5.990   C10  587 9   
587 C11  C11  C 0 1 N N R 24.112 28.474 -12.259 2.732  -0.064 7.288   C11  587 10  
587 C12  C12  C 0 1 N N N 23.778 28.447 -13.750 1.801  0.833  8.117   C12  587 11  
587 C13  C13  C 0 1 N N S 24.346 29.653 -14.492 0.584  -0.038 8.461   C13  587 12  
587 C14  C14  C 0 1 N N R 25.863 29.708 -14.265 -0.069 -0.526 7.175   C14  587 13  
587 C15  C15  C 0 1 N N S 26.651 30.866 -14.878 -1.470 0.111  7.054   C15  587 14  
587 C16  C16  C 0 1 N N N 25.904 32.186 -14.658 -2.216 -0.590 5.923   C16  587 15  
587 C17  C17  C 0 1 N N R 26.558 33.438 -15.248 -3.408 0.234  5.437   C17  587 16  
587 C18  C18  C 0 1 N N S 26.309 33.524 -16.761 -4.450 -0.702 4.829   C18  587 17  
587 C19  C19  C 0 1 N N N 25.000 34.224 -16.999 -5.103 -0.114 3.600   C19  587 18  
587 C20  C20  C 0 1 N N N 23.908 33.473 -17.138 -4.480 -0.173 2.455   C20  587 19  
587 C21  C21  C 0 1 N N R 22.708 34.087 -17.799 -4.989 0.351  1.146   C21  587 20  
587 C22  C22  C 0 1 N N N 21.470 34.188 -16.903 -3.970 0.046  0.068   C22  587 21  
587 C23  C23  C 0 1 N N N 21.528 35.173 -15.738 -3.464 -1.356 -0.134  C23  587 22  
587 C24  C24  C 0 1 N N S 20.961 34.596 -14.431 -2.076 -1.314 -0.775  C24  587 23  
587 C25  C25  C 0 1 N N R 22.003 33.705 -13.697 -1.072 -0.593 0.120   C25  587 24  
587 C26  C26  C 0 1 N N S 21.407 33.166 -12.375 0.303  -0.557 -0.556  C26  587 25  
587 C27  C27  C 0 1 N N N 20.455 32.024 -12.662 0.224  0.259  -1.822  C27  587 26  
587 C28  C28  C 0 1 N N N 19.193 32.161 -12.254 0.516  -0.289 -2.975  C28  587 27  
587 C29  C29  C 0 1 N N R 18.066 31.204 -12.513 0.608  0.564  -4.213  C29  587 28  
587 C30  C30  C 0 1 N N N 17.009 31.501 -11.447 1.955  0.325  -4.898  C30  587 29  
587 C31  C31  C 0 1 N N R 15.707 30.703 -11.569 2.048  1.191  -6.156  C31  587 30  
587 C32  C32  C 0 1 N N R 15.077 30.938 -12.955 0.916  0.821  -7.116  C32  587 31  
587 C33  C33  C 0 1 N N N 16.103 30.629 -14.051 -0.430 1.060  -6.431  C33  587 32  
587 C34  C34  C 0 1 N N N 17.403 31.403 -13.883 -0.524 0.193  -5.173  C34  587 33  
587 C35  C35  C 0 1 N N N 23.777 27.127 -11.624 3.256  -1.276 8.039   C35  587 34  
587 C36  C36  C 0 1 N N N 28.053 33.427 -14.936 -2.932 1.268  4.417   C36  587 35  
587 C37  C37  C 0 1 N N N 24.945 35.765 -16.981 -6.477 0.491  3.746   C37  587 36  
587 C38  C38  C 0 1 N N N 22.425 33.268 -19.067 -5.167 1.872  1.199   C38  587 37  
587 C39  C39  C 0 1 N N N 23.634 33.120 -20.005 -5.854 2.351  -0.080  C39  587 38  
587 C41  C41  C 0 1 N N N 23.269 34.502 -13.404 -0.934 -1.331 1.455   C41  587 39  
587 C42  C42  C 0 1 N N N 20.980 30.808 -13.388 -0.190 1.706  -1.760  C42  587 40  
587 C43  C43  C 0 1 N N N 24.514 28.341 -16.533 0.679  -0.613 10.674  C43  587 41  
587 C44  C44  C 0 1 N N N 27.980 29.666 -16.383 -2.067 2.199  7.785   C44  587 42  
587 C45  C45  C 0 1 N N N 15.054 30.442 -9.337  4.224  1.913  -6.243  C45  587 43  
587 C58  C58  C 0 1 Y N N 12.951 30.626 -13.922 0.406  0.932  -9.293  C58  587 44  
587 C59  C59  C 0 1 Y N N 12.481 31.922 -13.671 -0.930 1.168  -9.601  C59  587 45  
587 C60  C60  C 0 1 Y N N 12.597 29.939 -15.075 1.130  -0.002 -10.006 C60  587 46  
587 C61  C61  C 0 1 Y N N 11.762 30.549 -16.026 0.510  -0.718 -11.032 C61  587 47  
587 C62  C62  C 0 1 Y N N 11.664 32.542 -14.572 -1.550 0.471  -10.614 C62  587 48  
587 C63  C63  C 0 1 Y N N 11.322 31.848 -15.734 -0.840 -0.478 -11.340 C63  587 49  
587 C64  C64  C 0 1 Y N N 11.312 30.095 -17.247 0.960  -1.757 -11.962 C64  587 50  
587 N65  N65  N 0 1 Y N N 10.520 32.247 -16.884 -1.174 -1.316 -12.384 N65  587 51  
587 C66  C66  C 0 1 Y N N 10.522 30.988 -17.952 -0.088 -2.069 -12.740 C66  587 52  
587 C67  C67  C 0 1 N N N 9.853  33.534 -17.064 -2.493 -1.388 -13.017 C67  587 53  
587 N7   N7   N 0 1 N N N 24.447 31.420 -10.046 3.648  0.363  2.639   N7   587 54  
587 O1   O1   O 0 1 N N N 22.408 32.594 -11.527 1.269  0.062  0.331   O1   587 55  
587 O2   O2   O 0 1 N N N 21.652 33.660 -9.671  2.431  -1.778 0.683   O2   587 56  
587 O3   O3   O 0 1 N N N 23.919 29.433 -9.287  2.047  -1.088 3.137   O3   587 57  
587 O4   O4   O 0 1 N N N 26.734 29.241 -10.049 2.982  1.499  5.126   O4   587 58  
587 O5   O5   O 0 1 N N N 26.124 29.775 -12.882 0.652  -0.330 6.017   O5   587 59  
587 O6   O6   O 0 1 N N N 26.511 27.727 -12.231 2.380  -1.835 5.718   O6   587 60  
587 O7   O7   O 0 1 N N N 23.996 29.505 -15.874 0.873  -1.110 9.349   O7   587 61  
587 O8   O8   O 0 1 N N N 26.862 30.557 -16.260 -1.317 1.504  6.788   O8   587 62  
587 O9   O9   O 0 1 N N N 20.443 33.546 -17.146 -3.560 0.944  -0.629  O9   587 63  
587 O10  O10  O 0 1 N N N 20.625 35.729 -13.622 -1.623 -2.648 -1.015  O10  587 64  
587 O11  O11  O 0 1 N N N 14.811 31.154 -10.563 3.307  0.968  -6.796  O11  587 65  
587 O12  O12  O 0 1 N N N 13.924 30.078 -13.134 1.003  1.630  -8.290  O12  587 66  
587 O13  O13  O 0 1 N N N 27.352 34.208 -17.442 -3.851 -1.953 4.480   O13  587 67  
587 H2   H2   H 0 1 N N N 22.743 31.236 -8.789  3.531  1.222  0.730   H2   587 68  
587 H31A 1H3  H 0 0 N N N 23.281 33.497 -7.664  4.870  -0.518 -0.388  H31A 587 69  
587 H32A 2H3  H 0 0 N N N 24.553 32.385 -7.483  4.938  -1.458 1.128   H32A 587 70  
587 H41  1H4  H 0 1 N N N 24.436 34.691 -9.559  6.007  1.371  0.734   H41  587 71  
587 H42  2H4  H 0 1 N N N 25.452 34.623 -8.212  6.990  -0.105 0.822   H42  587 72  
587 H51  1H5  H 0 1 N N N 26.740 33.874 -10.249 6.939  1.048  3.016   H51  587 73  
587 H52  2H5  H 0 1 N N N 26.722 32.618 -9.115  6.145  -0.537 3.115   H52  587 74  
587 H61  1H6  H 0 1 N N N 24.842 32.834 -11.603 4.744  2.162  2.800   H61  587 75  
587 H62A 2H6  H 0 0 N N N 26.069 31.713 -11.411 4.779  1.137  4.259   H62A 587 76  
587 H11  H11  H 0 1 N N N 23.499 29.273 -11.780 3.616  0.548  7.006   H11  587 77  
587 H121 1H12 H 0 0 N N N 24.110 27.492 -14.219 2.308  1.164  9.034   H121 587 78  
587 H122 2H12 H 0 0 N N N 22.679 28.353 -13.915 1.497  1.711  7.533   H122 587 79  
587 H13  H13  H 0 1 N N N 23.927 30.617 -14.120 -0.158 0.611  8.982   H13  587 80  
587 H14  H14  H 0 1 N N N 26.208 28.784 -14.784 -0.253 -1.618 7.310   H14  587 81  
587 H15  H15  H 0 1 N N N 27.644 30.996 -14.389 -2.004 -0.033 7.992   H15  587 82  
587 H161 1H16 H 0 0 N N N 24.857 32.094 -15.032 -2.585 -1.554 6.293   H161 587 83  
587 H162 2H16 H 0 0 N N N 25.715 32.336 -13.569 -1.535 -0.776 5.094   H162 587 84  
587 H17  H17  H 0 1 N N N 26.100 34.342 -14.783 -3.861 0.751  6.287   H17  587 85  
587 H18  H18  H 0 1 N N N 26.279 32.485 -17.166 -5.229 -0.898 5.577   H18  587 86  
587 H20  H20  H 0 1 N N N 23.989 32.445 -16.745 -3.501 -0.668 2.453   H20  587 87  
587 H21  H21  H 0 1 N N N 22.942 35.149 -18.041 -5.930 -0.123 0.877   H21  587 88  
587 H231 1H23 H 0 0 N N N 22.566 35.550 -15.588 -4.144 -1.880 -0.824  H231 587 89  
587 H232 2H23 H 0 0 N N N 21.021 36.130 -16.002 -3.451 -1.902 0.798   H232 587 90  
587 H24  H24  H 0 1 N N N 20.079 33.945 -14.635 -2.163 -0.790 -1.732  H24  587 91  
587 H25  H25  H 0 1 N N N 22.261 32.845 -14.358 -1.412 0.426  0.301   H25  587 92  
587 H26  H26  H 0 1 N N N 20.913 34.038 -11.886 0.622  -1.570 -0.787  H26  587 93  
587 H28  H28  H 0 1 N N N 19.077 33.097 -11.683 0.690  -1.353 -3.038  H28  587 94  
587 H29  H29  H 0 1 N N N 18.468 30.164 -12.487 0.522  1.615  -3.938  H29  587 95  
587 H301 1H30 H 0 0 N N N 17.444 31.366 -10.429 2.762  0.588  -4.215  H301 587 96  
587 H302 2H30 H 0 0 N N N 16.786 32.593 -11.424 2.041  -0.726 -5.174  H302 587 97  
587 H31  H31  H 0 1 N N N 15.915 29.614 -11.446 1.962  2.242  -5.880  H31  587 98  
587 H32  H32  H 0 1 N N N 14.758 32.004 -13.023 1.002  -0.229 -7.391  H32  587 99  
587 H331 1H33 H 0 0 N N N 16.297 29.533 -14.116 -1.237 0.796  -7.114  H331 587 100 
587 H332 2H33 H 0 0 N N N 15.667 30.797 -15.063 -0.517 2.111  -6.155  H332 587 101 
587 H341 1H34 H 0 0 N N N 17.245 32.487 -14.090 -0.438 -0.857 -5.449  H341 587 102 
587 H342 2H34 H 0 0 N N N 18.115 31.158 -14.704 -1.484 0.364  -4.685  H342 587 103 
587 H351 1H35 H 0 0 N N N 22.699 26.893 -11.787 3.750  -0.951 8.955   H351 587 104 
587 H352 2H35 H 0 0 N N N 24.444 26.312 -11.990 2.426  -1.937 8.288   H352 587 105 
587 H353 3H35 H 0 0 N N N 24.056 27.089 -10.545 3.970  -1.811 7.412   H353 587 106 
587 H361 1H36 H 0 0 N N N 28.529 34.338 -15.365 -3.781 1.863  4.081   H361 587 107 
587 H362 2H36 H 0 0 N N N 28.254 33.320 -13.844 -2.191 1.920  4.879   H362 587 108 
587 H363 3H36 H 0 0 N N N 28.548 32.490 -15.281 -2.486 0.757  3.564   H363 587 109 
587 H371 1H37 H 0 0 N N N 23.974 36.284 -17.157 -6.862 0.760  2.763   H371 587 110 
587 H372 2H37 H 0 0 N N N 25.368 36.124 -16.014 -7.145 -0.233 4.213   H372 587 111 
587 H373 3H37 H 0 0 N N N 25.693 36.155 -17.709 -6.416 1.383  4.369   H373 587 112 
587 H381 1H38 H 0 0 N N N 22.013 32.266 -18.800 -4.190 2.349  1.288   H381 587 113 
587 H382 2H38 H 0 0 N N N 21.553 33.691 -19.618 -5.780 2.137  2.061   H382 587 114 
587 H391 1H39 H 0 0 N N N 23.428 32.525 -20.925 -6.064 3.417  -0.003  H391 587 115 
587 H392 2H39 H 0 0 N N N 24.045 34.121 -20.271 -5.199 2.171  -0.933  H392 587 116 
587 H393 3H39 H 0 0 N N N 24.505 32.696 -19.453 -6.787 1.805  -0.217  H393 587 117 
587 H411 1H41 H 0 0 N N N 24.016 33.863 -12.877 -1.903 -1.367 1.952   H411 587 118 
587 H412 2H41 H 0 0 N N N 23.692 34.963 -14.326 -0.580 -2.346 1.273   H412 587 119 
587 H413 3H41 H 0 0 N N N 23.049 35.437 -12.837 -0.219 -0.806 2.088   H413 587 120 
587 H421 1H42 H 0 0 N N N 20.279 29.967 -13.599 -0.287 2.101  -2.771  H421 587 121 
587 H422 2H42 H 0 0 N N N 21.451 31.134 -14.344 -1.148 1.788  -1.245  H422 587 122 
587 H423 3H42 H 0 0 N N N 21.863 30.411 -12.835 0.562  2.277  -1.217  H423 587 123 
587 H431 1H43 H 0 0 N N N 24.241 28.225 -17.608 0.890  -1.404 11.393  H431 587 124 
587 H432 2H43 H 0 0 N N N 25.622 28.302 -16.417 1.353  0.225  10.849  H432 587 125 
587 H433 3H43 H 0 0 N N N 24.221 27.425 -15.968 -0.352 -0.281 10.791  H433 587 126 
587 H441 1H44 H 0 0 N N N 28.144 29.425 -17.459 -2.054 3.268  7.571   H441 587 127 
587 H442 2H44 H 0 0 N N N 28.897 30.070 -15.896 -3.097 1.841  7.781   H442 587 128 
587 H443 3H44 H 0 0 N N N 27.860 28.749 -15.759 -1.624 2.020  8.765   H443 587 129 
587 H451 1H45 H 0 0 N N N 14.350 30.796 -8.547  5.204  1.781  -6.703  H451 587 130 
587 H452 2H45 H 0 0 N N N 15.004 29.337 -9.477  3.865  2.924  -6.438  H452 587 131 
587 H453 3H45 H 0 0 N N N 16.118 30.516 -9.013  4.304  1.757  -5.168  H453 587 132 
587 H59  H59  H 0 1 N N N 12.758 32.462 -12.750 -1.487 1.904  -9.040  H59  587 133 
587 H60  H60  H 0 1 N N N 12.976 28.915 -15.234 2.169  -0.180 -9.770  H60  587 134 
587 H62  H62  H 0 1 N N N 11.295 33.561 -14.369 -2.588 0.661  -10.844 H62  587 135 
587 H64  H64  H 0 1 N N N 11.565 29.092 -17.631 1.948  -2.189 -12.013 H64  587 136 
587 H66  H66  H 0 1 N N N 10.081 30.783 -18.942 -0.077 -2.806 -13.529 H66  587 137 
587 H671 1H67 H 0 0 N N N 9.239  33.839 -17.943 -2.537 -0.682 -13.846 H671 587 138 
587 H672 2H67 H 0 0 N N N 9.209  33.682 -16.165 -2.661 -2.398 -13.390 H672 587 139 
587 H673 3H67 H 0 0 N N N 10.639 34.314 -16.944 -3.261 -1.139 -12.285 H673 587 140 
587 HO6  HO6  H 0 1 N N N 26.473 27.345 -13.100 1.998  -2.056 4.857   HO6  587 141 
587 HO10 0HO1 H 0 0 N N N 20.274 35.372 -12.814 -2.282 -3.070 -1.583  HO10 587 142 
587 HO13 3HO1 H 0 0 N N N 27.198 34.261 -18.377 -4.562 -2.523 4.158   HO13 587 143 
# 
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 
587 C1  C2   SING N N 1   
587 C1  O1   SING N N 2   
587 C1  O2   DOUB N N 3   
587 C2  C3   SING N N 4   
587 C2  N7   SING N N 5   
587 C2  H2   SING N N 6   
587 C3  C4   SING N N 7   
587 C3  H31A SING N N 8   
587 C3  H32A SING N N 9   
587 C4  C5   SING N N 10  
587 C4  H41  SING N N 11  
587 C4  H42  SING N N 12  
587 C5  C6   SING N N 13  
587 C5  H51  SING N N 14  
587 C5  H52  SING N N 15  
587 C6  N7   SING N N 16  
587 C6  H61  SING N N 17  
587 C6  H62A SING N N 18  
587 C8  C9   SING N N 19  
587 C8  N7   SING N N 20  
587 C8  O3   DOUB N N 21  
587 C9  C10  SING N N 22  
587 C9  O4   DOUB N N 23  
587 C10 C11  SING N N 24  
587 C10 O5   SING N N 25  
587 C10 O6   SING N N 26  
587 C11 C12  SING N N 27  
587 C11 C35  SING N N 28  
587 C11 H11  SING N N 29  
587 C12 C13  SING N N 30  
587 C12 H121 SING N N 31  
587 C12 H122 SING N N 32  
587 C13 C14  SING N N 33  
587 C13 O7   SING N N 34  
587 C13 H13  SING N N 35  
587 C14 C15  SING N N 36  
587 C14 O5   SING N N 37  
587 C14 H14  SING N N 38  
587 C15 C16  SING N N 39  
587 C15 O8   SING N N 40  
587 C15 H15  SING N N 41  
587 C16 C17  SING N N 42  
587 C16 H161 SING N N 43  
587 C16 H162 SING N N 44  
587 C17 C18  SING N N 45  
587 C17 C36  SING N N 46  
587 C17 H17  SING N N 47  
587 C18 C19  SING N N 48  
587 C18 O13  SING N N 49  
587 C18 H18  SING N N 50  
587 C19 C20  DOUB N E 51  
587 C19 C37  SING N N 52  
587 C20 C21  SING N N 53  
587 C20 H20  SING N N 54  
587 C21 C22  SING N N 55  
587 C21 C38  SING N N 56  
587 C21 H21  SING N N 57  
587 C22 C23  SING N N 58  
587 C22 O9   DOUB N N 59  
587 C23 C24  SING N N 60  
587 C23 H231 SING N N 61  
587 C23 H232 SING N N 62  
587 C24 C25  SING N N 63  
587 C24 O10  SING N N 64  
587 C24 H24  SING N N 65  
587 C25 C26  SING N N 66  
587 C25 C41  SING N N 67  
587 C25 H25  SING N N 68  
587 C26 C27  SING N N 69  
587 C26 O1   SING N N 70  
587 C26 H26  SING N N 71  
587 C27 C28  DOUB N E 72  
587 C27 C42  SING N N 73  
587 C28 C29  SING N N 74  
587 C28 H28  SING N N 75  
587 C29 C30  SING N N 76  
587 C29 C34  SING N N 77  
587 C29 H29  SING N N 78  
587 C30 C31  SING N N 79  
587 C30 H301 SING N N 80  
587 C30 H302 SING N N 81  
587 C31 C32  SING N N 82  
587 C31 O11  SING N N 83  
587 C31 H31  SING N N 84  
587 C32 C33  SING N N 85  
587 C32 O12  SING N N 86  
587 C32 H32  SING N N 87  
587 C33 C34  SING N N 88  
587 C33 H331 SING N N 89  
587 C33 H332 SING N N 90  
587 C34 H341 SING N N 91  
587 C34 H342 SING N N 92  
587 C35 H351 SING N N 93  
587 C35 H352 SING N N 94  
587 C35 H353 SING N N 95  
587 C36 H361 SING N N 96  
587 C36 H362 SING N N 97  
587 C36 H363 SING N N 98  
587 C37 H371 SING N N 99  
587 C37 H372 SING N N 100 
587 C37 H373 SING N N 101 
587 C38 C39  SING N N 102 
587 C38 H381 SING N N 103 
587 C38 H382 SING N N 104 
587 C39 H391 SING N N 105 
587 C39 H392 SING N N 106 
587 C39 H393 SING N N 107 
587 C41 H411 SING N N 108 
587 C41 H412 SING N N 109 
587 C41 H413 SING N N 110 
587 C42 H421 SING N N 111 
587 C42 H422 SING N N 112 
587 C42 H423 SING N N 113 
587 C43 O7   SING N N 114 
587 C43 H431 SING N N 115 
587 C43 H432 SING N N 116 
587 C43 H433 SING N N 117 
587 C44 O8   SING N N 118 
587 C44 H441 SING N N 119 
587 C44 H442 SING N N 120 
587 C44 H443 SING N N 121 
587 C45 O11  SING N N 122 
587 C45 H451 SING N N 123 
587 C45 H452 SING N N 124 
587 C45 H453 SING N N 125 
587 C58 C59  DOUB Y N 126 
587 C58 C60  SING Y N 127 
587 C58 O12  SING N N 128 
587 C59 C62  SING Y N 129 
587 C59 H59  SING N N 130 
587 C60 C61  DOUB Y N 131 
587 C60 H60  SING N N 132 
587 C61 C63  SING Y N 133 
587 C61 C64  SING Y N 134 
587 C62 C63  DOUB Y N 135 
587 C62 H62  SING N N 136 
587 C63 N65  SING Y N 137 
587 C64 C66  DOUB Y N 138 
587 C64 H64  SING N N 139 
587 N65 C66  SING Y N 140 
587 N65 C67  SING N N 141 
587 C66 H66  SING N N 142 
587 C67 H671 SING N N 143 
587 C67 H672 SING N N 144 
587 C67 H673 SING N N 145 
587 O6  HO6  SING N N 146 
587 O10 HO10 SING N N 147 
587 O13 HO13 SING N N 148 
# 
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 
587 SMILES           ACDLabs              10.04 O=C5C(=O)N1CCCCC1C(=O)OC(C(=C/C4CCC(Oc3cc2ccn(c2cc3)C)C(OC)C4)/C)C(C)C(O)CC(=O)C(C=C(C(O)C(CC(OC)C6OC5(O)C(C)CC6OC)C)C)CC 
587 InChI            InChI                1.02b 
;InChI=1/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23+,31-22+/t30-,32-,33-,34+,35-,39+,40+,42-,43-,44+,45+,46-,47-,48-,52-/m1/s1
;
587 InChIKey         InChI                1.02b APSPCHLQXFEUHG-CPBVNLROBT 
587 SMILES_CANONICAL CACTVS               3.341 CC[C@@H]1/C=C(C)/[C@@H](O)[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(C)ccc6c5)[C@@H](C4)OC 
587 SMILES           CACTVS               3.341 CC[CH]1C=C(C)[CH](O)[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(C)ccc6c5)[CH](C4)OC 
587 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]1C=C([C@H]([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)ccn6C)/C)O)C)OC)OC)C)O)C 
587 SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C=C(C(C(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)ccn6C)C)O)C)OC)OC)C)O)C 
# 
_pdbx_chem_comp_identifier.comp_id           587 
_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,11S,12R,14S,15R,16S,18R,19R,26aS)-8-ethyl-5,11,19-trihydroxy-14,16-dimethoxy-3-[(E)-2-{(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl}-1-methylethenyl]-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
;
# 
