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 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 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 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" 858 InChI InChI 1.03 "InChI=1S/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 1.03 CXVGRMOIFTUTMT-IUQQQLKSSA-N # _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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 858 "Create component" 1999-07-08 RCSB 858 "Modify descriptor" 2011-06-04 RCSB 858 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 858 _pdbx_chem_comp_synonyms.name "L-709,858" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##