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 2021-03-13 _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 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" 587 InChI InChI 1.03 "InChI=1S/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 1.03 APSPCHLQXFEUHG-CPBVNLROSA-N # _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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 587 "Create component" 1999-07-08 RCSB 587 "Modify descriptor" 2011-06-04 RCSB 587 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 587 _pdbx_chem_comp_synonyms.name "L-709,587" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##