data_RU6 # _chem_comp.id RU6 _chem_comp.name "(3AS,4R,7R,8S,9S,10R,11R,13R,15R,15AR)-4-ETHYL-11-METHOXY-3A,7,9,11,13,15-HEXAMETHYL-2,6,14-TRIOXO-1-[4-(4-PYRIDIN-3-YL-1H-IMIDAZOL-1-YL)BUTYL]-10-{[3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}TETRADECAHYDRO-2H-OXACYCLOTETRADECINO[4,3-D][1,3]OXAZOL-8-YL 2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-ALPHA-L-RIBO-HEXOPYRANOSIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C51 H81 N5 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-DIMETHYLAMINO-3-HYDROXY-6-METHYL-OXAN-2-YL]OXY-13-ETHYL-9-[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYL-OXAN-2-YL]OXY-6-METHOXY-2,4,6,8,10,14-HEXAMETHYL-17-[4-(4-PYRIDIN-3-YLIMIDAZOL-1-YL)BUTYL]-12,15-DIOXA-17-AZABICYCLO[12.3.0]HEPTADECANE-3,11,16-TRIONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-17 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 972.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RU6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 RU6 O9 O9 O 0 1 N N N 47.009 126.785 119.445 7.390 -1.266 2.042 O9 RU6 1 RU6 O7 O7 O 0 1 N N N 45.274 126.086 120.656 6.238 -1.443 4.063 O7 RU6 2 RU6 O8 O8 O 0 1 N N N 45.487 123.504 119.941 8.048 0.378 5.240 O8 RU6 3 RU6 O2 O2 O 0 1 N N N 43.541 126.976 125.999 0.290 -2.708 5.063 O2 RU6 4 RU6 O1 O1 O 0 1 N N N 44.954 128.718 125.613 -0.861 -1.522 3.451 O1 RU6 5 RU6 O12 O12 O 0 1 N N N 39.971 131.182 125.955 -1.748 -7.504 3.731 O12 RU6 6 RU6 O13 O13 O 0 1 N N N 40.268 128.868 126.282 -0.883 -6.190 5.388 O13 RU6 7 RU6 O10 O10 O 0 1 N N N 44.282 129.151 122.327 3.862 -3.563 2.249 O10 RU6 8 RU6 O11 O11 O 0 1 N N N 40.601 130.000 121.862 3.437 -6.547 2.637 O11 RU6 9 RU6 O3 O3 O 0 1 N N N 47.273 125.886 123.798 2.427 -0.662 2.206 O3 RU6 10 RU6 O5 O5 O 0 1 N N N 51.877 125.703 122.455 2.456 1.718 0.571 O5 RU6 11 RU6 O6 O6 O 0 1 N N N 50.836 127.707 120.966 2.199 0.906 -2.095 O6 RU6 12 RU6 O4 O4 O 0 1 N N N 48.260 127.766 122.787 1.317 -1.668 0.368 O4 RU6 13 RU6 N1 N1 N 0 1 N N N 47.095 122.858 117.572 10.717 0.414 3.938 N1 RU6 14 RU6 N2 N2 N 0 1 N N N 41.730 129.796 125.016 0.227 -6.282 3.446 N2 RU6 15 RU6 N3 N3 N 0 1 Y N N 40.052 134.599 123.712 1.149 -4.594 -2.512 N3 RU6 16 RU6 N4 N4 N 0 1 Y N N 39.702 136.647 124.447 2.266 -4.903 -4.389 N4 RU6 17 RU6 N5 N5 N 0 1 Y N N 36.489 139.633 123.137 -1.641 -5.675 -7.230 N5 RU6 18 RU6 C1 C1 C 0 1 N N N 44.716 127.518 125.711 0.086 -1.656 4.215 C1 RU6 19 RU6 C2 C2 C 0 1 N N R 45.692 126.470 125.555 1.253 -0.683 4.337 C2 RU6 20 RU6 C30 C30 C 0 1 N N N 46.689 126.753 126.688 0.771 0.713 3.929 C30 RU6 21 RU6 C4 C4 C 0 1 N N R 44.955 126.347 123.113 3.832 -1.066 4.178 C4 RU6 22 RU6 C31 C31 C 0 1 N N N 44.717 124.880 123.111 4.138 0.420 4.450 C31 RU6 23 RU6 C5 C5 C 0 1 N N R 45.275 127.093 121.649 5.010 -1.707 3.369 C5 RU6 24 RU6 C22 C22 C 0 1 N N S 46.433 125.688 120.070 7.102 -0.620 3.280 C22 RU6 25 RU6 C23 C23 C 0 1 N N R 46.109 124.557 119.130 8.386 -0.387 4.084 C23 RU6 26 RU6 C24 C24 C 0 1 N N S 47.406 124.038 118.435 9.428 0.367 3.245 C24 RU6 27 RU6 C25 C25 C 0 1 N N N 47.952 125.333 117.711 9.604 -0.305 1.881 C25 RU6 28 RU6 C26 C26 C 0 1 N N R 48.233 126.425 118.782 8.247 -0.488 1.202 C26 RU6 29 RU6 C27 C27 C 0 1 N N N 48.732 127.711 118.221 8.391 -1.224 -0.123 C27 RU6 30 RU6 C28 C28 C 0 1 N N N 48.198 122.349 116.855 11.688 1.176 3.155 C28 RU6 31 RU6 C29 C29 C 0 1 N N N 46.623 121.621 118.250 11.210 -0.939 4.190 C29 RU6 32 RU6 C6 C6 C 0 1 N N R 44.178 128.153 121.175 4.961 -3.250 3.103 C6 RU6 33 RU6 C32 C32 C 0 1 N N N 44.526 128.776 119.811 6.237 -3.661 2.338 C32 RU6 34 RU6 C7 C7 C 0 1 N N N 42.802 127.412 121.182 4.818 -4.055 4.425 C7 RU6 35 RU6 C8 C8 C 0 1 N N R 41.435 128.019 120.845 4.868 -5.592 4.298 C8 RU6 36 RU6 C33 C33 C 0 1 N N N 40.506 126.815 120.565 5.329 -6.239 5.606 C33 RU6 37 RU6 C9 C9 C 0 1 N N N 40.745 128.867 122.016 3.538 -6.178 3.809 C9 RU6 38 RU6 C10 C10 C 0 1 N N R 40.382 128.201 123.225 2.362 -6.292 4.794 C10 RU6 39 RU6 C11 C11 C 0 1 N N R 41.422 128.479 124.380 1.106 -5.510 4.312 C11 RU6 40 RU6 C39 C39 C 0 1 N N N 40.626 130.140 125.732 -0.883 -6.738 4.131 C39 RU6 41 RU6 C13 C13 C 0 1 N N R 42.573 127.952 126.561 -0.662 -3.793 5.027 C13 RU6 42 RU6 C12 C12 C 0 1 N N S 41.229 127.856 125.810 0.083 -5.109 5.422 C12 RU6 43 RU6 C35 C35 C 0 1 N N N 40.519 126.491 125.928 0.641 -5.027 6.846 C35 RU6 44 RU6 C38 C38 C 0 1 N N N 45.361 130.131 122.187 3.942 -2.853 1.023 C38 RU6 45 RU6 C40 C40 C 0 1 N N N 42.143 131.080 124.203 0.510 -6.572 2.056 C40 RU6 46 RU6 C41 C41 C 0 1 N N N 42.473 132.322 125.136 0.599 -5.309 1.206 C41 RU6 47 RU6 C42 C42 C 0 1 N N N 41.918 133.404 124.258 0.875 -5.612 -0.269 C42 RU6 48 RU6 C43 C43 C 0 1 N N N 40.592 133.228 123.502 0.899 -4.329 -1.100 C43 RU6 49 RU6 C44 C44 C 0 1 Y N N 40.536 135.585 124.558 2.370 -4.643 -3.104 C44 RU6 50 RU6 C45 C45 C 0 1 Y N N 38.665 136.386 123.520 0.917 -5.020 -4.614 C45 RU6 51 RU6 C46 C46 C 0 1 Y N N 37.492 137.351 123.122 0.342 -5.304 -5.891 C46 RU6 52 RU6 C47 C47 C 0 1 Y N N 36.297 136.891 122.395 1.140 -5.482 -7.018 C47 RU6 53 RU6 C48 C48 C 0 1 Y N N 35.230 137.821 122.073 0.551 -5.756 -8.247 C48 RU6 54 RU6 C49 C49 C 0 1 Y N N 35.365 139.209 122.460 -0.831 -5.841 -8.300 C49 RU6 55 RU6 C50 C50 C 0 1 Y N N 37.540 138.772 123.465 -1.032 -5.410 -6.052 C50 RU6 56 RU6 C51 C51 C 0 1 Y N N 38.887 135.099 123.066 0.202 -4.831 -3.454 C51 RU6 57 RU6 C34 C34 C 0 1 N N N 38.859 128.578 123.432 2.126 -7.769 5.113 C34 RU6 58 RU6 C36 C36 C 0 1 N N N 42.671 127.670 128.103 -1.840 -3.441 5.938 C36 RU6 59 RU6 C37 C37 C 0 1 N N N 43.686 128.468 128.883 -2.522 -2.182 5.468 C37 RU6 60 RU6 C3 C3 C 0 1 N N S 46.102 126.695 124.149 2.440 -1.241 3.509 C3 RU6 61 RU6 C14 C14 C 0 1 N N R 48.458 126.700 123.728 1.182 -0.882 1.551 C14 RU6 62 RU6 C15 C15 C 0 1 N N N 49.639 125.791 123.347 0.501 0.457 1.249 C15 RU6 63 RU6 C16 C16 C 0 1 N N R 50.952 126.593 123.236 1.195 1.225 0.110 C16 RU6 64 RU6 C20 C20 C 0 1 N N N 53.231 126.238 122.213 2.291 2.591 1.675 C20 RU6 65 RU6 C19 C19 C 0 1 N N N 51.479 126.838 124.659 0.372 2.459 -0.272 C19 RU6 66 RU6 C17 C17 C 0 1 N N S 50.744 127.967 122.419 1.405 0.281 -1.091 C17 RU6 67 RU6 C18 C18 C 0 1 N N S 49.357 128.668 122.615 2.074 -1.034 -0.666 C18 RU6 68 RU6 C21 C21 C 0 1 N N N 49.378 129.714 123.806 2.164 -2.019 -1.828 C21 RU6 69 RU6 HO8 HO8 H 0 1 N N N 45.353 122.730 119.407 7.395 1.034 4.954 HO8 RU6 70 RU6 HO6 HO6 H 0 1 N N N 50.856 128.533 120.497 2.843 1.464 -1.631 HO6 RU6 71 RU6 H2 H2 H 0 1 N N N 45.443 125.404 125.658 1.513 -0.646 5.402 H2 RU6 72 RU6 H301 1H30 H 0 0 N N N 47.706 126.821 126.274 0.634 1.346 4.812 H301 RU6 73 RU6 H302 2H30 H 0 0 N N N 46.428 127.703 127.177 1.501 1.195 3.271 H302 RU6 74 RU6 H303 3H30 H 0 0 N N N 46.647 125.938 127.425 -0.183 0.651 3.398 H303 RU6 75 RU6 H4 H4 H 0 1 N N N 43.978 126.763 123.400 3.801 -1.538 5.167 H4 RU6 76 RU6 H311 1H31 H 0 0 N N N 44.658 124.519 122.074 4.970 0.518 5.154 H311 RU6 77 RU6 H312 2H31 H 0 0 N N N 45.545 124.374 123.629 4.410 0.933 3.523 H312 RU6 78 RU6 H313 3H31 H 0 0 N N N 43.772 124.662 123.629 3.264 0.921 4.878 H313 RU6 79 RU6 H5 H5 H 0 1 N N N 46.227 127.628 121.784 5.075 -1.191 2.403 H5 RU6 80 RU6 H22 H22 H 0 1 N N N 47.170 125.313 120.795 6.566 0.318 3.096 H22 RU6 81 RU6 H23 H23 H 0 1 N N N 45.428 124.884 118.330 8.788 -1.348 4.427 H23 RU6 82 RU6 H24 H24 H 0 1 N N N 48.185 123.631 119.097 9.097 1.403 3.103 H24 RU6 83 RU6 H251 1H25 H 0 0 N N N 48.881 125.093 117.173 10.270 0.290 1.244 H251 RU6 84 RU6 H252 2H25 H 0 0 N N N 47.207 125.700 116.990 10.074 -1.288 2.019 H252 RU6 85 RU6 H26 H26 H 0 1 N N N 48.992 125.977 119.440 7.775 0.482 1.009 H26 RU6 86 RU6 H271 1H27 H 0 0 N N N 48.855 128.443 119.033 8.843 -0.573 -0.877 H271 RU6 87 RU6 H272 2H27 H 0 0 N N N 49.701 127.544 117.728 9.026 -2.107 -0.005 H272 RU6 88 RU6 H273 3H27 H 0 0 N N N 48.008 128.096 117.487 7.414 -1.550 -0.490 H273 RU6 89 RU6 H281 1H28 H 0 0 N N N 47.920 122.216 115.799 11.217 2.071 2.739 H281 RU6 90 RU6 H282 2H28 H 0 0 N N N 49.039 123.054 116.927 12.073 0.567 2.333 H282 RU6 91 RU6 H283 3H28 H 0 0 N N N 48.495 121.379 117.280 12.527 1.482 3.787 H283 RU6 92 RU6 H291 1H29 H 0 0 N N N 46.506 120.817 117.508 10.991 -1.233 5.220 H291 RU6 93 RU6 H292 2H29 H 0 0 N N N 47.358 121.316 119.009 12.292 -0.981 4.035 H292 RU6 94 RU6 H293 3H29 H 0 0 N N N 45.655 121.815 118.735 10.730 -1.649 3.511 H293 RU6 95 RU6 H321 1H32 H 0 0 N N N 44.609 129.868 119.916 6.308 -3.120 1.390 H321 RU6 96 RU6 H322 2H32 H 0 0 N N N 45.484 128.368 119.456 7.129 -3.437 2.931 H322 RU6 97 RU6 H323 3H32 H 0 0 N N N 43.734 128.537 119.086 6.227 -4.734 2.123 H323 RU6 98 RU6 H71 1H7 H 0 1 N N N 42.692 127.061 122.219 3.868 -3.788 4.903 H71 RU6 99 RU6 H72 2H7 H 0 1 N N N 42.937 126.747 120.316 5.618 -3.741 5.108 H72 RU6 100 RU6 H8 H8 H 0 1 N N N 41.587 128.719 120.010 5.624 -5.872 3.554 H8 RU6 101 RU6 H331 1H33 H 0 0 N N N 40.285 126.764 119.489 6.314 -6.697 5.482 H331 RU6 102 RU6 H332 2H33 H 0 0 N N N 41.004 125.887 120.882 5.394 -5.491 6.403 H332 RU6 103 RU6 H333 3H33 H 0 0 N N N 39.568 126.938 121.126 4.625 -7.016 5.920 H333 RU6 104 RU6 H10 H10 H 0 1 N N N 40.444 127.103 123.206 2.714 -5.815 5.714 H10 RU6 105 RU6 H11 H11 H 0 1 N N N 42.134 128.097 123.633 1.435 -4.623 3.759 H11 RU6 106 RU6 H13 H13 H 0 1 N N N 42.761 129.027 126.422 -1.063 -3.901 4.012 H13 RU6 107 RU6 H351 1H35 H 0 0 N N N 40.350 126.077 124.923 1.619 -5.512 6.904 H351 RU6 108 RU6 H352 2H35 H 0 0 N N N 41.148 125.800 126.508 0.755 -3.983 7.155 H352 RU6 109 RU6 H353 3H35 H 0 0 N N N 39.553 126.623 126.437 -0.032 -5.523 7.552 H353 RU6 110 RU6 H381 1H38 H 0 0 N N N 45.498 130.377 121.124 4.675 -3.334 0.370 H381 RU6 111 RU6 H382 2H38 H 0 0 N N N 45.102 131.044 122.744 4.236 -1.818 1.218 H382 RU6 112 RU6 H383 3H38 H 0 0 N N N 46.294 129.709 122.589 2.962 -2.866 0.540 H383 RU6 113 RU6 H401 1H40 H 0 0 N N N 43.040 130.842 123.613 -0.301 -7.211 1.692 H401 RU6 114 RU6 H402 2H40 H 0 0 N N N 41.290 131.359 123.567 1.441 -7.146 2.015 H402 RU6 115 RU6 H411 1H41 H 0 0 N N N 41.989 132.268 126.122 1.385 -4.653 1.599 H411 RU6 116 RU6 H412 2H41 H 0 0 N N N 43.529 132.436 125.423 -0.349 -4.765 1.289 H412 RU6 117 RU6 H421 1H42 H 0 0 N N N 42.680 133.576 123.483 0.105 -6.291 -0.657 H421 RU6 118 RU6 H422 2H42 H 0 0 N N N 41.683 134.203 124.977 1.834 -6.134 -0.373 H422 RU6 119 RU6 H431 1H43 H 0 0 N N N 39.952 132.436 123.917 1.680 -3.646 -0.745 H431 RU6 120 RU6 H432 2H43 H 0 0 N N N 40.677 132.901 122.455 -0.056 -3.795 -1.025 H432 RU6 121 RU6 H44 H44 H 0 1 N N N 41.412 135.519 125.186 3.294 -4.486 -2.564 H44 RU6 122 RU6 H47 H47 H 0 1 N N N 36.214 135.856 122.100 2.223 -5.412 -6.950 H47 RU6 123 RU6 H48 H48 H 0 1 N N N 34.347 137.482 121.552 1.155 -5.899 -9.136 H48 RU6 124 RU6 H49 H49 H 0 1 N N N 34.584 139.914 122.218 -1.339 -6.052 -9.235 H49 RU6 125 RU6 H50 H50 H 0 1 N N N 38.404 139.163 123.982 -1.712 -5.280 -5.214 H50 RU6 126 RU6 H51 H51 H 0 1 N N N 38.282 134.567 122.347 -0.856 -4.845 -3.231 H51 RU6 127 RU6 H341 1H34 H 0 0 N N N 38.645 128.665 124.507 3.072 -8.319 5.107 H341 RU6 128 RU6 H342 2H34 H 0 0 N N N 38.648 129.538 122.937 1.669 -7.881 6.100 H342 RU6 129 RU6 H343 3H34 H 0 0 N N N 38.225 127.793 122.995 1.460 -8.220 4.371 H343 RU6 130 RU6 H361 1H36 H 0 0 N N N 41.684 127.894 128.535 -1.452 -3.320 6.944 H361 RU6 131 RU6 H362 2H36 H 0 0 N N N 43.000 126.623 128.186 -2.526 -4.282 5.925 H362 RU6 132 RU6 H371 1H37 H 0 0 N N N 44.565 128.662 128.251 -1.837 -1.328 5.472 H371 RU6 133 RU6 H372 2H37 H 0 0 N N N 43.240 129.424 129.194 -2.914 -2.291 4.452 H372 RU6 134 RU6 H373 3H37 H 0 0 N N N 43.993 127.899 129.773 -3.358 -1.953 6.136 H373 RU6 135 RU6 H3 H3 H 0 1 N N N 46.337 127.768 124.084 2.272 -2.311 3.371 H3 RU6 136 RU6 H14 H14 H 0 1 N N N 48.678 127.170 124.698 0.557 -1.451 2.247 H14 RU6 137 RU6 H151 1H15 H 0 0 N N N 49.427 125.321 122.376 -0.538 0.257 0.955 H151 RU6 138 RU6 H152 2H15 H 0 0 N N N 49.761 125.031 124.133 0.492 1.071 2.157 H152 RU6 139 RU6 H201 1H20 H 0 0 N N N 53.385 126.371 121.132 2.631 2.095 2.587 H201 RU6 140 RU6 H202 2H20 H 0 0 N N N 53.338 127.208 122.721 1.238 2.868 1.768 H202 RU6 141 RU6 H203 3H20 H 0 0 N N N 53.979 125.534 122.606 2.889 3.491 1.508 H203 RU6 142 RU6 H191 1H19 H 0 0 N N N 52.577 126.897 124.639 1.030 3.296 -0.525 H191 RU6 143 RU6 H192 2H19 H 0 0 N N N 51.069 127.783 125.044 -0.263 2.245 -1.137 H192 RU6 144 RU6 H193 3H19 H 0 0 N N N 51.168 126.010 125.312 -0.270 2.765 0.560 H193 RU6 145 RU6 H17 H17 H 0 1 N N N 51.531 128.625 122.816 0.427 0.055 -1.534 H17 RU6 146 RU6 H18 H18 H 0 1 N N N 49.189 129.199 121.667 3.097 -0.854 -0.315 H18 RU6 147 RU6 H211 1H21 H 0 0 N N N 49.383 129.177 124.766 2.487 -3.003 -1.474 H211 RU6 148 RU6 H212 2H21 H 0 0 N N N 50.281 130.338 123.730 1.190 -2.131 -2.314 H212 RU6 149 RU6 H213 3H21 H 0 0 N N N 48.485 130.353 123.748 2.883 -1.669 -2.575 H213 RU6 150 # # 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 RU6 O9 C26 SING N N 1 RU6 O9 C22 SING N N 2 RU6 O7 C22 SING N N 3 RU6 O7 C5 SING N N 4 RU6 O8 C23 SING N N 5 RU6 O8 HO8 SING N N 6 RU6 O2 C1 SING N N 7 RU6 O2 C13 SING N N 8 RU6 O1 C1 DOUB N N 9 RU6 O12 C39 DOUB N N 10 RU6 O13 C39 SING N N 11 RU6 O13 C12 SING N N 12 RU6 O10 C6 SING N N 13 RU6 O10 C38 SING N N 14 RU6 O11 C9 DOUB N N 15 RU6 O3 C14 SING N N 16 RU6 O3 C3 SING N N 17 RU6 O5 C20 SING N N 18 RU6 O5 C16 SING N N 19 RU6 O6 C17 SING N N 20 RU6 O6 HO6 SING N N 21 RU6 O4 C18 SING N N 22 RU6 O4 C14 SING N N 23 RU6 N1 C28 SING N N 24 RU6 N1 C29 SING N N 25 RU6 N1 C24 SING N N 26 RU6 N2 C40 SING N N 27 RU6 N2 C11 SING N N 28 RU6 N2 C39 SING N N 29 RU6 N3 C51 SING Y N 30 RU6 N3 C43 SING N N 31 RU6 N3 C44 SING Y N 32 RU6 N4 C45 SING Y N 33 RU6 N4 C44 DOUB Y N 34 RU6 N5 C49 DOUB Y N 35 RU6 N5 C50 SING Y N 36 RU6 C1 C2 SING N N 37 RU6 C2 C3 SING N N 38 RU6 C2 C30 SING N N 39 RU6 C2 H2 SING N N 40 RU6 C30 H301 SING N N 41 RU6 C30 H302 SING N N 42 RU6 C30 H303 SING N N 43 RU6 C4 C5 SING N N 44 RU6 C4 C31 SING N N 45 RU6 C4 C3 SING N N 46 RU6 C4 H4 SING N N 47 RU6 C31 H311 SING N N 48 RU6 C31 H312 SING N N 49 RU6 C31 H313 SING N N 50 RU6 C5 C6 SING N N 51 RU6 C5 H5 SING N N 52 RU6 C22 C23 SING N N 53 RU6 C22 H22 SING N N 54 RU6 C23 C24 SING N N 55 RU6 C23 H23 SING N N 56 RU6 C24 C25 SING N N 57 RU6 C24 H24 SING N N 58 RU6 C25 C26 SING N N 59 RU6 C25 H251 SING N N 60 RU6 C25 H252 SING N N 61 RU6 C26 C27 SING N N 62 RU6 C26 H26 SING N N 63 RU6 C27 H271 SING N N 64 RU6 C27 H272 SING N N 65 RU6 C27 H273 SING N N 66 RU6 C28 H281 SING N N 67 RU6 C28 H282 SING N N 68 RU6 C28 H283 SING N N 69 RU6 C29 H291 SING N N 70 RU6 C29 H292 SING N N 71 RU6 C29 H293 SING N N 72 RU6 C6 C32 SING N N 73 RU6 C6 C7 SING N N 74 RU6 C32 H321 SING N N 75 RU6 C32 H322 SING N N 76 RU6 C32 H323 SING N N 77 RU6 C7 C8 SING N N 78 RU6 C7 H71 SING N N 79 RU6 C7 H72 SING N N 80 RU6 C8 C33 SING N N 81 RU6 C8 C9 SING N N 82 RU6 C8 H8 SING N N 83 RU6 C33 H331 SING N N 84 RU6 C33 H332 SING N N 85 RU6 C33 H333 SING N N 86 RU6 C9 C10 SING N N 87 RU6 C10 C34 SING N N 88 RU6 C10 C11 SING N N 89 RU6 C10 H10 SING N N 90 RU6 C11 C12 SING N N 91 RU6 C11 H11 SING N N 92 RU6 C13 C12 SING N N 93 RU6 C13 C36 SING N N 94 RU6 C13 H13 SING N N 95 RU6 C12 C35 SING N N 96 RU6 C35 H351 SING N N 97 RU6 C35 H352 SING N N 98 RU6 C35 H353 SING N N 99 RU6 C38 H381 SING N N 100 RU6 C38 H382 SING N N 101 RU6 C38 H383 SING N N 102 RU6 C40 C41 SING N N 103 RU6 C40 H401 SING N N 104 RU6 C40 H402 SING N N 105 RU6 C41 C42 SING N N 106 RU6 C41 H411 SING N N 107 RU6 C41 H412 SING N N 108 RU6 C42 C43 SING N N 109 RU6 C42 H421 SING N N 110 RU6 C42 H422 SING N N 111 RU6 C43 H431 SING N N 112 RU6 C43 H432 SING N N 113 RU6 C44 H44 SING N N 114 RU6 C45 C51 DOUB Y N 115 RU6 C45 C46 SING Y N 116 RU6 C46 C47 SING Y N 117 RU6 C46 C50 DOUB Y N 118 RU6 C47 C48 DOUB Y N 119 RU6 C47 H47 SING N N 120 RU6 C48 C49 SING Y N 121 RU6 C48 H48 SING N N 122 RU6 C49 H49 SING N N 123 RU6 C50 H50 SING N N 124 RU6 C51 H51 SING N N 125 RU6 C34 H341 SING N N 126 RU6 C34 H342 SING N N 127 RU6 C34 H343 SING N N 128 RU6 C36 C37 SING N N 129 RU6 C36 H361 SING N N 130 RU6 C36 H362 SING N N 131 RU6 C37 H371 SING N N 132 RU6 C37 H372 SING N N 133 RU6 C37 H373 SING N N 134 RU6 C3 H3 SING N N 135 RU6 C14 C15 SING N N 136 RU6 C14 H14 SING N N 137 RU6 C15 C16 SING N N 138 RU6 C15 H151 SING N N 139 RU6 C15 H152 SING N N 140 RU6 C16 C17 SING N N 141 RU6 C16 C19 SING N N 142 RU6 C20 H201 SING N N 143 RU6 C20 H202 SING N N 144 RU6 C20 H203 SING N N 145 RU6 C19 H191 SING N N 146 RU6 C19 H192 SING N N 147 RU6 C19 H193 SING N N 148 RU6 C17 C18 SING N N 149 RU6 C17 H17 SING N N 150 RU6 C18 C21 SING N N 151 RU6 C18 H18 SING N N 152 RU6 C21 H211 SING N N 153 RU6 C21 H212 SING N N 154 RU6 C21 H213 SING N N 155 # # 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 RU6 SMILES ACDLabs 10.04 "O=C6OC(CC)C3(OC(=O)N(CCCCn1cc(nc1)c2cccnc2)C3C(C(=O)C(C)CC(OC)(C)C(OC4OC(C)CC(N(C)C)C4O)C(C(OC5OC(C(O)C(OC)(C5)C)C)C6C)C)C)C" RU6 SMILES_CANONICAL CACTVS 3.341 "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]4N(CCCCn5cnc(c5)c6cccnc6)C(=O)O[C@]14C)OC" RU6 SMILES CACTVS 3.341 "CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]4N(CCCCn5cnc(c5)c6cccnc6)C(=O)O[C]14C)OC" RU6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCn5cc(nc5)c6cccnc6)C" RU6 SMILES "OpenEye OEToolkits" 1.5.0 "CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCn5cc(nc5)c6cccnc6)C" RU6 InChI InChI 1.03 "InChI=1S/C51H81N5O13/c1-15-38-51(10)43(56(48(61)69-51)22-17-16-21-55-27-36(53-28-55)35-19-18-20-52-26-35)31(4)40(57)29(2)24-50(9,63-14)45(68-47-41(58)37(54(11)12)23-30(3)64-47)32(5)42(33(6)46(60)66-38)67-39-25-49(8,62-13)44(59)34(7)65-39/h18-20,26-34,37-39,41-45,47,58-59H,15-17,21-25H2,1-14H3/t29-,30-,31+,32+,33-,34+,37+,38-,39+,41-,42+,43-,44+,45-,47+,49-,50-,51-/m1/s1" RU6 InChIKey InChI 1.03 LSUFMKOMGWIEMZ-IBNZHXLDSA-N # # 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 RU6 "SYSTEMATIC NAME" ACDLabs 10.04 "(3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-1-[4-(4-pyridin-3-yl-1H-imidazol-1-yl)butyl]-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside" RU6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-13-ethyl-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,11,16-trione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RU6 "Create component" 2007-01-17 RCSB RU6 "Modify aromatic_flag" 2011-06-04 RCSB RU6 "Modify descriptor" 2011-06-04 RCSB RU6 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RU6 _pdbx_chem_comp_synonyms.name "(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-DIMETHYLAMINO-3-HYDROXY-6-METHYL-OXAN-2-YL]OXY-13-ETHYL-9-[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYL-OXAN-2-YL]OXY-6-METHOXY-2,4,6,8,10,14-HEXAMETHYL-17-[4-(4-PYRIDIN-3-YLIMIDAZOL-1-YL)BUTYL]-12,15-DIOXA-17-AZABICYCLO[12.3.0]HEPTADECANE-3,11,16-TRIONE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##