data_RPX
# 
_chem_comp.id                                    RPX 
_chem_comp.name                                  "C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C52 H77 N O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RAPX 
_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                        924.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RPX 
_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        ? 
_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 
RPX C1   C1   C 0 1 N N N -7.098  26.017 40.158 -2.045 -2.957 1.555  C1   RPX 1   
RPX O1   O1   O 0 1 N N N -8.096  26.688 39.366 -0.841 -3.087 2.134  O1   RPX 2   
RPX O2   O2   O 0 1 N N N -5.943  26.010 39.731 -2.136 -2.555 0.419  O2   RPX 3   
RPX C2   C2   C 0 1 N N S -7.419  25.367 41.503 -3.280 -3.318 2.336  C2   RPX 4   
RPX C3   C3   C 0 1 N N N -6.856  23.948 41.602 -3.649 -4.785 2.084  C3   RPX 5   
RPX C4   C4   C 0 1 N N N -7.593  22.912 40.774 -4.963 -5.102 2.805  C4   RPX 6   
RPX C5   C5   C 0 1 N N N -9.063  22.923 41.108 -6.080 -4.209 2.263  C5   RPX 7   
RPX C6   C6   C 0 1 N N N -9.634  24.309 40.913 -5.734 -2.738 2.532  C6   RPX 8   
RPX N7   N7   N 0 1 N N N -8.856  25.194 41.771 -4.412 -2.474 1.929  N7   RPX 9   
RPX C8   C8   C 0 1 N N N -9.471  26.070 42.585 -4.276 -1.485 1.022  C8   RPX 10  
RPX O3   O3   O 0 1 N N N -8.868  27.024 43.071 -3.199 -1.266 0.508  O3   RPX 11  
RPX C9   C9   C 0 1 N N N -10.808 25.970 42.977 -5.467 -0.664 0.660  C9   RPX 12  
RPX O4   O4   O 0 1 N N N -11.110 25.164 43.864 -6.501 -0.816 1.267  O4   RPX 13  
RPX C10  C10  C 0 1 N N R -11.886 26.813 42.294 -5.403 0.353  -0.449 C10  RPX 14  
RPX O5   O5   O 0 1 N N N -11.934 26.334 40.972 -5.339 1.663  0.101  O5   RPX 15  
RPX O6   O6   O 0 1 N N N -13.152 26.671 42.955 -4.246 0.112  -1.255 O6   RPX 16  
RPX C11  C11  C 0 1 N N R -11.472 28.302 42.283 -6.657 0.216  -1.318 C11  RPX 17  
RPX C12  C12  C 0 1 N N N -12.411 29.100 41.371 -6.578 1.224  -2.471 C12  RPX 18  
RPX C13  C13  C 0 1 N N N -12.774 28.397 40.067 -6.362 2.620  -1.872 C13  RPX 19  
RPX C14  C14  C 0 1 N N S -12.950 26.879 40.199 -5.123 2.578  -0.971 C14  RPX 20  
RPX C15  C15  C 0 1 N N N -12.816 26.208 38.835 -4.872 3.974  -0.399 C15  RPX 21  
RPX C16  C16  C 0 1 N N S -13.903 26.521 37.806 -3.674 4.622  -1.098 C16  RPX 22  
RPX O7   O7   O 0 1 N N N -15.144 26.140 38.273 -2.464 4.012  -0.642 O7   RPX 23  
RPX C17  C17  C 0 1 N N N -13.607 25.715 36.559 -3.655 6.093  -0.766 C17  RPX 24  
RPX C18  C18  C 0 1 N N N -13.263 26.314 35.431 -2.524 6.784  -0.729 C18  RPX 25  
RPX C19  C19  C 0 1 N N N -12.905 25.638 34.188 -1.231 6.168  -1.034 C19  RPX 26  
RPX C20  C20  C 0 1 N N N -12.796 26.335 33.071 -0.100 6.844  -0.746 C20  RPX 27  
RPX C21  C21  C 0 1 N N N -12.431 25.694 31.815 1.214  6.285  -1.062 C21  RPX 28  
RPX C22  C22  C 0 1 N N N -11.661 26.286 30.933 2.312  6.869  -0.579 C22  RPX 29  
RPX C23  C23  C 0 1 N N S -11.279 25.615 29.638 3.673  6.311  -0.907 C23  RPX 30  
RPX C24  C24  C 0 1 N N N -9.770  25.693 29.407 4.186  5.484  0.273  C24  RPX 31  
RPX C25  C25  C 0 1 N N R -8.878  25.333 30.597 4.821  4.193  -0.250 C25  RPX 32  
RPX C26  C26  C 0 1 N N N -7.566  26.083 30.490 5.144  3.284  0.907  C26  RPX 33  
RPX O8   O8   O 0 1 N N N -6.625  25.603 29.870 4.655  3.490  1.992  O8   RPX 34  
RPX C27  C27  C 0 1 N N R -7.462  27.473 31.107 6.079  2.118  0.710  C27  RPX 35  
RPX O9   O9   O 0 1 N N N -6.417  28.085 30.426 5.753  1.448  -0.510 O9   RPX 36  
RPX C28  C28  C 0 1 N N R -7.109  27.380 32.606 5.936  1.144  1.880  C28  RPX 37  
RPX O10  O10  O 0 1 N N N -6.037  26.452 32.794 7.232  0.787  2.365  O10  RPX 38  
RPX C29  C29  C 0 1 N N S -8.245  26.941 33.509 5.203  -0.113 1.408  C29  RPX 39  
RPX C30  C30  C 0 1 N N N -8.328  25.764 34.123 4.855  -0.986 2.616  C30  RPX 40  
RPX C31  C31  C 0 1 N N R -9.406  25.416 35.121 4.088  -2.223 2.145  C31  RPX 41  
RPX C32  C32  C 0 1 N N N -8.871  25.630 36.537 2.629  -1.878 1.989  C32  RPX 42  
RPX O11  O11  O 0 1 N N N -8.351  24.706 37.163 2.307  -0.791 1.572  O11  RPX 43  
RPX C33  C33  C 0 1 N N N -8.991  27.007 37.165 1.573  -2.888 2.354  C33  RPX 44  
RPX C34  C34  C 0 1 N N S -7.850  27.311 38.140 0.371  -2.736 1.420  C34  RPX 45  
RPX C35  C35  C 0 1 N N R -7.754  28.831 38.407 0.540  -3.663 0.214  C35  RPX 46  
RPX C36  C36  C 0 1 N N N -7.186  29.544 37.183 1.846  -3.327 -0.508 C36  RPX 47  
RPX C37  C37  C 0 1 Y N N -5.878  29.016 36.594 1.943  -4.138 -1.774 C37  RPX 48  
RPX C38  C38  C 0 1 Y N N -5.586  29.793 35.308 2.550  -5.380 -1.752 C38  RPX 49  
RPX C39  C39  C 0 1 Y N N -4.196  29.712 34.659 2.636  -6.130 -2.914 C39  RPX 50  
RPX O12  O12  O 0 1 N N N -4.098  30.838 33.845 3.228  -7.354 -2.893 O12  RPX 51  
RPX C40  C40  C 0 1 Y N N -3.053  29.777 35.722 2.119  -5.626 -4.104 C40  RPX 52  
RPX O13  O13  O 0 1 N N N -1.829  29.296 35.155 2.205  -6.356 -5.248 O13  RPX 53  
RPX C41  C41  C 0 1 Y N N -3.367  28.911 36.946 1.516  -4.378 -4.120 C41  RPX 54  
RPX C42  C42  C 0 1 Y N N -4.718  29.187 37.571 1.430  -3.637 -2.956 C42  RPX 55  
RPX C43  C43  C 0 1 N N N -11.517 28.881 43.694 -6.737 -1.204 -1.883 C43  RPX 56  
RPX C44  C44  C 0 1 N N N -13.722 24.198 36.787 -4.961 6.789  -0.459 C44  RPX 57  
RPX C45  C45  C 0 1 N N N -12.029 26.300 28.510 4.642  7.463  -1.182 C45  RPX 58  
RPX C46  C46  C 0 1 N N N -8.626  23.838 30.645 6.107  4.529  -1.008 C46  RPX 59  
RPX C47  C47  C 0 1 N N N -9.291  28.025 33.601 6.104  -0.900 0.454  C47  RPX 60  
RPX C48  C48  C 0 1 N N N -9.821  23.968 34.918 4.240  -3.342 3.178  C48  RPX 61  
RPX C49  C49  C 0 1 N N N -9.125  29.402 38.748 0.580  -5.116 0.690  C49  RPX 62  
RPX C50  C50  C 0 1 N N N -16.263 26.918 38.016 -2.409 4.213  0.772  C50  RPX 63  
RPX C51  C51  C 0 1 N N N -6.766  29.039 29.490 6.975  1.285  -1.231 C51  RPX 64  
RPX C52  C52  C 0 1 N N N -4.945  30.931 32.739 3.651  -7.586 -1.548 C52  RPX 65  
RPX C53  C53  C 0 1 N N N -17.315 25.844 38.010 -1.056 3.734  1.302  C53  RPX 66  
RPX H2   H2   H 0 1 N N N -6.962  26.078 42.230 -3.088 -3.174 3.402  H2   RPX 67  
RPX H31A 1H3  H 0 0 N N N -5.770  23.944 41.347 -2.858 -5.431 2.467  H31A RPX 68  
RPX H32  2H3  H 0 1 N N N -6.805  23.625 42.668 -3.771 -4.952 1.014  H32  RPX 69  
RPX H41A 1H4  H 0 0 N N N -7.413  23.048 39.682 -4.842 -4.924 3.874  H41A RPX 70  
RPX H42A 2H4  H 0 0 N N N -7.148  21.895 40.888 -5.223 -6.148 2.641  H42A RPX 71  
RPX H51  1H5  H 0 1 N N N -9.627  22.155 40.528 -7.018 -4.458 2.760  H51  RPX 72  
RPX H52  2H5  H 0 1 N N N -9.259  22.532 42.133 -6.184 -4.367 1.190  H52  RPX 73  
RPX H61  1H6  H 0 1 N N N -9.657  24.633 39.846 -5.693 -2.558 3.606  H61  RPX 74  
RPX H62  2H6  H 0 1 N N N -10.732 24.366 41.096 -6.484 -2.092 2.076  H62  RPX 75  
RPX HO6  HO6  H 0 1 N N N -13.043 26.273 43.824 -3.478 0.207  -0.675 HO6  RPX 76  
RPX H11  H11  H 0 1 N N N -10.428 28.374 41.896 -7.543 0.420  -0.715 H11  RPX 77  
RPX H121 1H12 H 0 0 N N N -13.333 29.392 41.924 -7.508 1.208  -3.039 H121 RPX 78  
RPX H122 2H12 H 0 0 N N N -11.984 30.109 41.162 -5.742 0.971  -3.123 H122 RPX 79  
RPX H131 1H13 H 0 0 N N N -13.683 28.857 39.615 -7.234 2.905  -1.283 H131 RPX 80  
RPX H132 2H13 H 0 0 N N N -12.027 28.635 39.274 -6.207 3.343  -2.673 H132 RPX 81  
RPX H14  H14  H 0 1 N N N -13.954 26.710 40.653 -4.262 2.263  -1.558 H14  RPX 82  
RPX H151 1H15 H 0 0 N N N -11.814 26.437 38.402 -4.668 3.896  0.669  H151 RPX 83  
RPX H152 2H15 H 0 0 N N N -12.733 25.104 38.967 -5.757 4.592  -0.552 H152 RPX 84  
RPX H16  H16  H 0 1 N N N -13.910 27.617 37.602 -3.765 4.491  -2.177 H16  RPX 85  
RPX H18  H18  H 0 1 N N N -13.275 27.412 35.530 -2.554 7.838  -0.468 H18  RPX 86  
RPX H19  H19  H 0 1 N N N -12.709 24.557 34.088 -1.183 5.189  -1.482 H19  RPX 87  
RPX H20  H20  H 0 1 N N N -13.002 27.412 33.183 -0.170 7.813  -0.268 H20  RPX 88  
RPX H21  H21  H 0 1 N N N -12.761 24.687 31.509 1.296  5.409  -1.685 H21  RPX 89  
RPX H22  H22  H 0 1 N N N -11.351 27.292 31.262 2.223  7.737  0.058  H22  RPX 90  
RPX H23  H23  H 0 1 N N N -11.552 24.534 29.678 3.602  5.678  -1.791 H23  RPX 91  
RPX H241 1H24 H 0 0 N N N -9.492  25.067 28.527 3.355  5.238  0.934  H241 RPX 92  
RPX H242 2H24 H 0 0 N N N -9.500  26.706 29.028 4.931  6.058  0.823  H242 RPX 93  
RPX H25  H25  H 0 1 N N N -9.396  25.627 31.539 4.124  3.692  -0.922 H25  RPX 94  
RPX H27  H27  H 0 1 N N N -8.422  28.032 31.026 7.106  2.480  0.662  H27  RPX 95  
RPX H28  H28  H 0 1 N N N -6.837  28.421 32.896 5.367  1.618  2.680  H28  RPX 96  
RPX HO1  HO1  H 0 1 N N N -5.779  26.445 33.724 7.659  1.607  2.652  HO1  RPX 97  
RPX H29  H29  H 0 1 N N N -8.196  25.983 34.077 4.288  0.172  0.891  H29  RPX 98  
RPX H301 1H30 H 0 0 N N N -8.346  24.979 33.330 4.237  -0.416 3.310  H301 RPX 99  
RPX H302 2H30 H 0 0 N N N -7.346  25.581 34.620 5.772  -1.296 3.117  H302 RPX 100 
RPX H31  H31  H 0 1 N N N -10.296 26.071 34.972 4.487  -2.556 1.187  H31  RPX 101 
RPX H331 1H33 H 0 0 N N N -9.071  27.798 36.383 1.255  -2.724 3.384  H331 RPX 102 
RPX H332 2H33 H 0 0 N N N -9.983  27.138 37.656 1.983  -3.893 2.257  H332 RPX 103 
RPX H34  H34  H 0 1 N N N -6.903  26.937 37.684 0.304  -1.703 1.078  H34  RPX 104 
RPX H35  H35  H 0 1 N N N -7.072  28.994 39.274 -0.299 -3.527 -0.469 H35  RPX 105 
RPX H361 1H36 H 0 0 N N N -7.962  29.574 36.383 1.862  -2.265 -0.755 H361 RPX 106 
RPX H362 2H36 H 0 0 N N N -7.074  30.629 37.410 2.690  -3.562 0.140  H362 RPX 107 
RPX H38  H38  H 0 1 N N N -6.376  30.410 34.849 2.951  -5.769 -0.828 H38  RPX 108 
RPX HO3  HO3  H 0 1 N N N -2.033  28.729 34.398 3.040  -6.114 -5.672 HO3  RPX 109 
RPX H41  H41  H 0 1 N N N -2.675  28.149 37.345 1.114  -3.985 -5.042 H41  RPX 110 
RPX H42  H42  H 0 1 N N N -4.843  29.481 38.626 0.960  -2.665 -2.970 H42  RPX 111 
RPX H431 1H43 H 0 0 N N N -11.218 29.955 43.686 -5.849 -1.407 -2.481 H431 RPX 112 
RPX H432 2H43 H 0 0 N N N -12.513 28.731 44.171 -6.794 -1.919 -1.062 H432 RPX 113 
RPX H433 3H43 H 0 0 N N N -10.900 28.284 44.406 -7.626 -1.296 -2.508 H433 RPX 114 
RPX H441 1H44 H 0 0 N N N -13.504 23.604 35.868 -4.769 7.839  -0.235 H441 RPX 115 
RPX H442 2H44 H 0 0 N N N -13.076 23.871 37.635 -5.622 6.718  -1.323 H442 RPX 116 
RPX H443 3H44 H 0 0 N N N -14.720 23.932 37.206 -5.432 6.314  0.401  H443 RPX 117 
RPX H451 1H45 H 0 0 N N N -11.746 25.803 27.552 5.626  7.060  -1.421 H451 RPX 118 
RPX H452 2H45 H 0 0 N N N -13.131 26.318 28.675 4.276  8.053  -2.022 H452 RPX 119 
RPX H453 3H45 H 0 0 N N N -11.861 27.402 28.489 4.714  8.096  -0.298 H453 RPX 120 
RPX H461 1H46 H 0 0 N N N -7.976  23.575 31.512 6.493  3.629  -1.487 H461 RPX 121 
RPX H462 2H46 H 0 0 N N N -9.578  23.258 30.652 5.895  5.282  -1.767 H462 RPX 122 
RPX H463 3H46 H 0 0 N N N -8.206  23.458 29.684 6.850  4.916  -0.310 H463 RPX 123 
RPX H471 1H47 H 0 0 N N N -10.126 27.702 34.265 5.751  -1.929 0.386  H471 RPX 124 
RPX H472 2H47 H 0 0 N N N -8.853  28.997 33.926 6.077  -0.440 -0.534 H472 RPX 125 
RPX H473 3H47 H 0 0 N N N -9.656  28.336 32.594 7.127  -0.891 0.830  H473 RPX 126 
RPX H481 1H48 H 0 0 N N N -10.617 23.711 35.655 3.692  -4.223 2.843  H481 RPX 127 
RPX H482 2H48 H 0 0 N N N -10.131 23.758 33.867 5.295  -3.592 3.291  H482 RPX 128 
RPX H483 3H48 H 0 0 N N N -8.954  23.267 34.967 3.841  -3.009 4.136  H483 RPX 129 
RPX H491 1H49 H 0 0 N N N -9.055  30.498 38.940 -0.370 -5.370 1.162  H491 RPX 130 
RPX H492 2H49 H 0 0 N N N -9.879  29.166 37.961 0.749  -5.773 -0.163 H492 RPX 131 
RPX H493 3H49 H 0 0 N N N -9.598  28.860 39.600 1.388  -5.240 1.411  H493 RPX 132 
RPX H501 1H50 H 0 0 N N N -16.437 27.770 38.713 -3.208 3.648  1.251  H501 RPX 133 
RPX H502 2H50 H 0 0 N N N -16.214 27.560 37.106 -2.531 5.273  0.993  H502 RPX 134 
RPX H511 1H51 H 0 0 N N N -5.927  29.530 28.943 7.386  2.264  -1.475 H511 RPX 135 
RPX H512 2H51 H 0 0 N N N -7.485  28.601 28.758 7.688  0.734  -0.618 H512 RPX 136 
RPX H513 3H51 H 0 0 N N N -7.408  29.815 29.967 6.784  0.731  -2.150 H513 RPX 137 
RPX H521 1H52 H 0 0 N N N -4.866  31.832 32.087 4.355  -6.810 -1.250 H521 RPX 138 
RPX H522 2H52 H 0 0 N N N -4.825  30.017 32.111 2.785  -7.564 -0.887 H522 RPX 139 
RPX H523 3H52 H 0 0 N N N -6.000  30.819 33.079 4.134  -8.560 -1.482 H523 RPX 140 
RPX H531 1H53 H 0 0 N N N -18.214 26.469 37.803 -0.934 2.673  1.081  H531 RPX 141 
RPX H532 2H53 H 0 0 N N N -17.140 24.991 37.312 -0.257 4.299  0.823  H532 RPX 142 
RPX H533 3H53 H 0 0 N N N -17.363 25.201 38.919 -1.014 3.887  2.381  H533 RPX 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 
RPX C1  O1   SING N N 1   
RPX C1  O2   DOUB N N 2   
RPX C1  C2   SING N N 3   
RPX O1  C34  SING N N 4   
RPX C2  C3   SING N N 5   
RPX C2  N7   SING N N 6   
RPX C2  H2   SING N N 7   
RPX C3  C4   SING N N 8   
RPX C3  H31A SING N N 9   
RPX C3  H32  SING N N 10  
RPX C4  C5   SING N N 11  
RPX C4  H41A SING N N 12  
RPX C4  H42A SING N N 13  
RPX C5  C6   SING N N 14  
RPX C5  H51  SING N N 15  
RPX C5  H52  SING N N 16  
RPX C6  N7   SING N N 17  
RPX C6  H61  SING N N 18  
RPX C6  H62  SING N N 19  
RPX N7  C8   SING N N 20  
RPX C8  O3   DOUB N N 21  
RPX C8  C9   SING N N 22  
RPX C9  O4   DOUB N N 23  
RPX C9  C10  SING N N 24  
RPX C10 O5   SING N N 25  
RPX C10 O6   SING N N 26  
RPX C10 C11  SING N N 27  
RPX O5  C14  SING N N 28  
RPX O6  HO6  SING N N 29  
RPX C11 C12  SING N N 30  
RPX C11 C43  SING N N 31  
RPX C11 H11  SING N N 32  
RPX C12 C13  SING N N 33  
RPX C12 H121 SING N N 34  
RPX C12 H122 SING N N 35  
RPX C13 C14  SING N N 36  
RPX C13 H131 SING N N 37  
RPX C13 H132 SING N N 38  
RPX C14 C15  SING N N 39  
RPX C14 H14  SING N N 40  
RPX C15 C16  SING N N 41  
RPX C15 H151 SING N N 42  
RPX C15 H152 SING N N 43  
RPX C16 O7   SING N N 44  
RPX C16 C17  SING N N 45  
RPX C16 H16  SING N N 46  
RPX O7  C50  SING N N 47  
RPX C17 C18  DOUB N E 48  
RPX C17 C44  SING N N 49  
RPX C18 C19  SING N N 50  
RPX C18 H18  SING N N 51  
RPX C19 C20  DOUB N E 52  
RPX C19 H19  SING N N 53  
RPX C20 C21  SING N N 54  
RPX C20 H20  SING N N 55  
RPX C21 C22  DOUB N E 56  
RPX C21 H21  SING N N 57  
RPX C22 C23  SING N N 58  
RPX C22 H22  SING N N 59  
RPX C23 C24  SING N N 60  
RPX C23 C45  SING N N 61  
RPX C23 H23  SING N N 62  
RPX C24 C25  SING N N 63  
RPX C24 H241 SING N N 64  
RPX C24 H242 SING N N 65  
RPX C25 C26  SING N N 66  
RPX C25 C46  SING N N 67  
RPX C25 H25  SING N N 68  
RPX C26 O8   DOUB N N 69  
RPX C26 C27  SING N N 70  
RPX C27 O9   SING N N 71  
RPX C27 C28  SING N N 72  
RPX C27 H27  SING N N 73  
RPX O9  C51  SING N N 74  
RPX C28 O10  SING N N 75  
RPX C28 C29  SING N N 76  
RPX C28 H28  SING N N 77  
RPX O10 HO1  SING N N 78  
RPX C29 C30  SING N N 79  
RPX C29 C47  SING N N 80  
RPX C29 H29  SING N N 81  
RPX C30 C31  SING N N 82  
RPX C30 H301 SING N N 83  
RPX C30 H302 SING N N 84  
RPX C31 C32  SING N N 85  
RPX C31 C48  SING N N 86  
RPX C31 H31  SING N N 87  
RPX C32 O11  DOUB N N 88  
RPX C32 C33  SING N N 89  
RPX C33 C34  SING N N 90  
RPX C33 H331 SING N N 91  
RPX C33 H332 SING N N 92  
RPX C34 C35  SING N N 93  
RPX C34 H34  SING N N 94  
RPX C35 C36  SING N N 95  
RPX C35 C49  SING N N 96  
RPX C35 H35  SING N N 97  
RPX C36 C37  SING N N 98  
RPX C36 H361 SING N N 99  
RPX C36 H362 SING N N 100 
RPX C37 C38  DOUB Y N 101 
RPX C37 C42  SING Y N 102 
RPX C38 C39  SING Y N 103 
RPX C38 H38  SING N N 104 
RPX C39 O12  SING N N 105 
RPX C39 C40  DOUB Y N 106 
RPX O12 C52  SING N N 107 
RPX C40 O13  SING N N 108 
RPX C40 C41  SING Y N 109 
RPX O13 HO3  SING N N 110 
RPX C41 C42  DOUB Y N 111 
RPX C41 H41  SING N N 112 
RPX C42 H42  SING N N 113 
RPX C43 H431 SING N N 114 
RPX C43 H432 SING N N 115 
RPX C43 H433 SING N N 116 
RPX C44 H441 SING N N 117 
RPX C44 H442 SING N N 118 
RPX C44 H443 SING N N 119 
RPX C45 H451 SING N N 120 
RPX C45 H452 SING N N 121 
RPX C45 H453 SING N N 122 
RPX C46 H461 SING N N 123 
RPX C46 H462 SING N N 124 
RPX C46 H463 SING N N 125 
RPX C47 H471 SING N N 126 
RPX C47 H472 SING N N 127 
RPX C47 H473 SING N N 128 
RPX C48 H481 SING N N 129 
RPX C48 H482 SING N N 130 
RPX C48 H483 SING N N 131 
RPX C49 H491 SING N N 132 
RPX C49 H492 SING N N 133 
RPX C49 H493 SING N N 134 
RPX C50 C53  SING N N 135 
RPX C50 H501 SING N N 136 
RPX C50 H502 SING N N 137 
RPX C51 H511 SING N N 138 
RPX C51 H512 SING N N 139 
RPX C51 H513 SING N N 140 
RPX C52 H521 SING N N 141 
RPX C52 H522 SING N N 142 
RPX C52 H523 SING N N 143 
RPX C53 H531 SING N N 144 
RPX C53 H532 SING N N 145 
RPX C53 H533 SING N N 146 
# 
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 
RPX SMILES           ACDLabs              10.04 O=C2C(C)CC(C=CC=CC=C(C)C(OCC)CC4OC(O)(C(=O)C(=O)N3C(C(=O)OC(C(C)Cc1ccc(O)c(OC)c1)CC(=O)C(C)CC(C)C(O)C2OC)CCCC3)C(CC4)C)C 
RPX InChI            InChI                1.02b 
;InChI=1/C52H77NO13/c1-11-64-43-29-39-22-20-37(8)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(34(5)27-38-21-23-41(54)45(28-38)62-9)30-42(55)33(4)26-36(7)47(57)48(63-10)46(56)35(6)25-31(2)17-13-12-14-18-32(43)3/h12-14,17-18,21,23,28,31,33-37,39-40,43-44,47-48,54,57,61H,11,15-16,19-20,22,24-27,29-30H2,1-10H3/b14-12+,17-13+,32-18+/t31-,33-,34-,35-,36+,37-,39+,40+,43+,44+,47-,48+,52-/m1/s1
;
RPX InChIKey         InChI                1.02b LMDKAEWBVKHXMN-NPIHNTSJBV 
RPX SMILES_CANONICAL CACTVS               3.341 CCO[C@H]\1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)C[C@H](C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C\1C)[C@H](C)Cc4ccc(O)c(OC)c4 
RPX SMILES           CACTVS               3.341 CCO[CH]1C[CH]2CC[CH](C)[C](O)(O2)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH](CC(=O)[CH](C)C[CH](C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C1C)[CH](C)Cc4ccc(O)c(OC)c4 
RPX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCO[C@H]/1C[C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@@H](CC([C@H]([C@H](C(=O)[C@@H](C[C@@H](\C=C\C=C\C=C1/C)C)C)OC)O)C)C)[C@H](C)Cc4ccc(c(c4)OC)O)O)C 
RPX SMILES           "OpenEye OEToolkits" 1.5.0 CCOC1CC2CCC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(CC(C(C(C(=O)C(CC(C=CC=CC=C1C)C)C)OC)O)C)C)C(C)Cc4ccc(c(c4)OC)O)O)C 
# 
_pdbx_chem_comp_identifier.comp_id           RPX 
_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,6R,8S,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-21-ethoxy-9,27-dihydroxy-3-[(1R)-2-(4-hydroxy-3-methoxyphenyl)-1-methylethyl]-10-methoxy-6,8,12,14,20,26-hexamethyl-7,8,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone
;
# 
