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                    2008-10-14 
_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 N 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 InChI            InChI                1.02b 
;InChI=1/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                1.02b LSUFMKOMGWIEMZ-IBNZHXLDBG 
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 
# 
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
;
# 
