data_RAP
# 
_chem_comp.id                                    RAP 
_chem_comp.name                                  "RAPAMYCIN IMMUNOSUPPRESSANT DRUG" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C51 H79 N O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        914.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RAP 
_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        1FKL 
_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 
RAP C1   C1   C 0 1 N N N -18.170 -8.490  -12.929 -0.484 -1.683 2.683   C1   RAP 1   
RAP O1   O1   O 0 1 N N N -18.628 -9.534  -13.762 -1.810 -1.848 2.486   O1   RAP 2   
RAP O2   O2   O 0 1 N N N -17.418 -8.687  -12.023 0.157  -1.068 1.870   O2   RAP 3   
RAP C2   C2   C 0 1 N N S -18.734 -7.090  -13.237 0.141  -2.297 3.893   C2   RAP 4   
RAP C3   C3   C 0 1 N N N -19.188 -6.431  -11.908 -0.601 -1.875 5.163   C3   RAP 5   
RAP C4   C4   C 0 1 N N N -20.585 -6.965  -11.442 -0.032 -2.646 6.357   C4   RAP 6   
RAP C5   C5   C 0 1 N N N -21.615 -6.767  -12.591 1.465  -2.365 6.502   C5   RAP 7   
RAP C6   C6   C 0 1 N N N -21.169 -7.565  -13.819 2.185  -2.801 5.216   C6   RAP 8   
RAP N7   N7   N 0 1 N N N -19.834 -7.074  -14.268 1.568  -2.021 4.111   N7   RAP 9   
RAP C8   C8   C 0 1 N N N -19.534 -6.623  -15.526 2.337  -1.171 3.428   C8   RAP 10  
RAP O3   O3   O 0 1 N N N -18.370 -6.282  -15.811 1.855  -0.119 3.062   O3   RAP 11  
RAP C9   C9   C 0 1 N N N -20.517 -6.423  -16.544 3.770  -1.381 3.187   C9   RAP 12  
RAP O4   O4   O 0 1 N N N -21.160 -5.371  -16.642 4.152  -2.528 3.168   O4   RAP 13  
RAP C10  C10  C 0 1 N N R -20.861 -7.591  -17.528 4.791  -0.311 2.930   C10  RAP 14  
RAP O5   O5   O 0 1 N N N -21.671 -8.493  -16.753 4.823  0.047  1.552   O5   RAP 15  
RAP O6   O6   O 0 1 N N N -21.713 -7.099  -18.561 4.468  0.840  3.719   O6   RAP 16  
RAP C11  C11  C 0 1 N N R -19.572 -8.290  -18.154 6.159  -0.840 3.375   C11  RAP 17  
RAP C12  C12  C 0 1 N N N -19.990 -9.636  -18.824 7.257  0.189  3.093   C12  RAP 18  
RAP C13  C13  C 0 1 N N N -20.833 -10.480 -17.824 7.185  0.558  1.602   C13  RAP 19  
RAP C14  C14  C 0 1 N N S -22.098 -9.738  -17.321 5.764  1.089  1.360   C14  RAP 20  
RAP C15  C15  C 0 1 N N N -22.878 -10.426 -16.163 5.666  1.814  0.038   C15  RAP 21  
RAP C16  C16  C 0 1 N N S -23.637 -11.701 -16.613 6.196  1.037  -1.164  C16  RAP 22  
RAP O7   O7   O 0 1 N N N -24.705 -11.299 -17.514 7.587  1.302  -1.344  O7   RAP 23  
RAP C17  C17  C 0 1 N N N -24.203 -12.374 -15.343 5.434  1.514  -2.380  C17  RAP 24  
RAP C18  C18  C 0 1 N N N -23.631 -13.544 -14.933 4.730  0.700  -3.151  C18  RAP 25  
RAP C19  C19  C 0 1 N N N -24.160 -14.546 -13.975 3.989  1.243  -4.289  C19  RAP 26  
RAP C20  C20  C 0 1 N N N -23.559 -15.723 -13.729 3.248  0.437  -5.077  C20  RAP 27  
RAP C21  C21  C 0 1 N N N -23.734 -16.467 -12.472 2.483  1.061  -6.158  C21  RAP 28  
RAP C22  C22  C 0 1 N N N -23.214 -17.701 -12.279 1.705  0.310  -6.932  C22  RAP 29  
RAP C23  C23  C 0 1 N N S -23.388 -18.491 -10.970 0.909  0.948  -8.040  C23  RAP 30  
RAP C24  C24  C 0 1 N N N -21.973 -18.518 -10.293 -0.470 0.289  -8.104  C24  RAP 31  
RAP C25  C25  C 0 1 N N R -21.265 -17.131 -10.007 -1.315 0.722  -6.904  C25  RAP 32  
RAP C26  C26  C 0 1 N N N -19.753 -17.403 -9.880  -2.366 -0.318 -6.611  C26  RAP 33  
RAP O8   O8   O 0 1 N N N -19.314 -17.834 -8.829  -2.480 -1.280 -7.331  O8   RAP 34  
RAP C27  C27  C 0 1 N N R -18.852 -17.364 -11.140 -3.269 -0.159 -5.415  C27  RAP 35  
RAP O9   O9   O 0 1 N N N -17.671 -18.181 -10.878 -2.468 -0.004 -4.241  O9   RAP 36  
RAP C28  C28  C 0 1 N N R -18.361 -15.893 -11.441 -4.172 -1.381 -5.260  C28  RAP 37  
RAP O10  O10  O 0 1 N N N -18.026 -15.245 -10.225 -5.276 -1.278 -6.160  O10  RAP 38  
RAP C29  C29  C 0 1 N N N -19.447 -15.125 -12.201 -4.691 -1.442 -3.839  C29  RAP 39  
RAP C30  C30  C 0 1 N N N -20.135 -14.100 -11.581 -4.242 -2.383 -3.053  C30  RAP 40  
RAP C31  C31  C 0 1 N N R -21.156 -13.104 -12.208 -4.671 -2.517 -1.614  C31  RAP 41  
RAP C32  C32  C 0 1 N N N -20.429 -11.751 -12.511 -3.652 -1.794 -0.765  C32  RAP 42  
RAP O11  O11  O 0 1 N N N -20.653 -10.737 -11.874 -3.104 -0.807 -1.204  O11  RAP 43  
RAP C33  C33  C 0 1 N N N -19.502 -11.738 -13.733 -3.308 -2.290 0.610   C33  RAP 44  
RAP C34  C34  C 0 1 N N S -18.236 -10.914 -13.507 -2.501 -1.232 1.372   C34  RAP 45  
RAP C35  C35  C 0 1 N N R -17.046 -11.243 -14.499 -3.453 -0.158 1.905   C35  RAP 46  
RAP C36  C36  C 0 1 N N N -16.246 -12.549 -14.196 -2.652 0.903  2.660   C36  RAP 47  
RAP C37  C37  C 0 1 N N S -15.636 -12.704 -12.765 -3.612 1.898  3.315   C37  RAP 48  
RAP C38  C38  C 0 1 N N N -14.948 -14.101 -12.618 -4.426 1.183  4.396   C38  RAP 49  
RAP C39  C39  C 0 1 N N R -14.457 -14.325 -11.167 -5.387 2.178  5.052   C39  RAP 50  
RAP O12  O12  O 0 1 N N N -13.863 -15.665 -11.068 -6.147 1.511  6.061   O12  RAP 51  
RAP C40  C40  C 0 1 N N R -13.432 -13.209 -10.749 -4.588 3.318  5.685   C40  RAP 52  
RAP O13  O13  O 0 1 N N N -13.036 -13.381 -9.378  -5.485 4.246  6.297   O13  RAP 53  
RAP C41  C41  C 0 1 N N N -14.018 -11.766 -10.916 -3.774 4.032  4.604   C41  RAP 54  
RAP C42  C42  C 0 1 N N N -14.696 -11.513 -12.284 -2.813 3.038  3.949   C42  RAP 55  
RAP C43  C43  C 0 1 N N N -18.762 -7.370  -19.103 6.130  -1.115 4.884   C43  RAP 56  
RAP C44  C44  C 0 1 N N N -25.339 -11.674 -14.576 5.478  2.993  -2.703  C44  RAP 57  
RAP C45  C45  C 0 1 N N N -23.891 -19.937 -11.276 1.630  0.741  -9.374  C45  RAP 58  
RAP C46  C46  C 0 1 N N N -21.812 -16.263 -8.834  -2.001 2.053  -7.220  C46  RAP 59  
RAP C47  C47  C 0 1 N N N -19.710 -15.626 -13.644 -5.693 -0.421 -3.372  C47  RAP 60  
RAP C48  C48  C 0 1 N N N -22.322 -12.947 -11.164 -4.701 -4.003 -1.236  C48  RAP 61  
RAP C49  C49  C 0 1 N N N -17.393 -11.128 -15.984 -4.191 0.496  0.735   C49  RAP 62  
RAP C50  C50  C 0 1 N N N -25.241 -12.389 -18.339 8.148  0.150  -1.976  C50  RAP 63  
RAP C51  C51  C 0 1 N N N -17.420 -19.334 -11.708 -2.214 1.394  -4.097  C51  RAP 64  
RAP C52  C52  C 0 1 N N N -14.410 -16.520 -10.013 -7.411 2.173  6.132   C52  RAP 65  
RAP H2   H2   H 0 1 N N N -17.912 -6.497  -13.703 0.033  -3.398 3.804   H2   RAP 66  
RAP H31A 1H3  H 0 0 N N N -18.419 -6.554  -11.110 -1.659 -2.105 5.052   H31A RAP 67  
RAP H32  2H3  H 0 1 N N N -19.183 -5.318  -11.983 -0.470 -0.807 5.321   H32  RAP 68  
RAP H41  1H4  H 0 1 N N N -20.539 -8.022  -11.091 -0.188 -3.714 6.203   H41  RAP 69  
RAP H42  2H4  H 0 1 N N N -20.920 -6.497  -10.486 -0.550 -2.335 7.266   H42  RAP 70  
RAP H51  1H5  H 0 1 N N N -22.653 -7.024  -12.275 1.862  -2.924 7.350   H51  RAP 71  
RAP H52  2H5  H 0 1 N N N -21.782 -5.690  -12.826 1.624  -1.297 6.664   H52  RAP 72  
RAP H61  1H6  H 0 1 N N N -21.174 -8.664  -13.633 2.031  -3.862 5.043   H61  RAP 73  
RAP H62  2H6  H 0 1 N N N -21.925 -7.539  -14.637 3.244  -2.572 5.287   H62  RAP 74  
RAP HO6  HO6  H 0 1 N N N -21.921 -7.807  -19.158 3.603  1.151  3.417   HO6  RAP 75  
RAP H11  H11  H 0 1 N N N -18.862 -8.507  -17.322 6.385  -1.765 2.846   H11  RAP 76  
RAP H121 1H12 H 0 0 N N N -20.521 -9.476  -19.791 8.233  -0.241 3.320   H121 RAP 77  
RAP H122 2H12 H 0 0 N N N -19.111 -10.201 -19.214 7.094  1.078  3.702   H122 RAP 78  
RAP H131 1H13 H 0 0 N N N -21.100 -11.468 -18.264 7.361  -0.324 0.989   H131 RAP 79  
RAP H132 2H13 H 0 0 N N N -20.207 -10.824 -16.968 7.916  1.330  1.369   H132 RAP 80  
RAP H14  H14  H 0 1 N N N -22.766 -9.681  -18.211 5.587  1.852  2.148   H14  RAP 81  
RAP H151 1H15 H 0 0 N N N -22.201 -10.648 -15.305 6.225  2.747  0.124   H151 RAP 82  
RAP H152 2H15 H 0 0 N N N -23.570 -9.705  -15.667 4.615  2.057  -0.135  H152 RAP 83  
RAP H16  H16  H 0 1 N N N -22.973 -12.420 -17.147 6.032  -0.030 -1.024  H16  RAP 84  
RAP H18  H18  H 0 1 N N N -22.652 -13.693 -15.420 4.688  -0.366 -2.967  H18  RAP 85  
RAP H19  H19  H 0 1 N N N -25.085 -14.402 -13.392 4.006  2.295  -4.542  H19  RAP 86  
RAP H20  H20  H 0 1 N N N -22.923 -16.077 -14.557 3.231  -0.625 -4.917  H20  RAP 87  
RAP H21  H21  H 0 1 N N N -24.296 -16.070 -11.610 2.555  2.128  -6.315  H21  RAP 88  
RAP H22  H22  H 0 1 N N N -22.662 -18.054 -13.166 1.655  -0.755 -6.761  H22  RAP 89  
RAP H23  H23  H 0 1 N N N -24.144 -18.021 -10.298 0.802  2.015  -7.847  H23  RAP 90  
RAP H241 1H24 H 0 0 N N N -22.030 -19.102 -9.345  -0.357 -0.795 -8.094  H241 RAP 91  
RAP H242 2H24 H 0 0 N N N -21.290 -19.161 -10.895 -0.975 0.591  -9.023  H242 RAP 92  
RAP H25  H25  H 0 1 N N N -21.507 -16.474 -10.874 -0.676 0.845  -6.030  H25  RAP 93  
RAP H27  H27  H 0 1 N N N -19.436 -17.740 -12.011 -3.886 0.728  -5.547  H27  RAP 94  
RAP H28  H28  H 0 1 N N N -17.449 -15.924 -12.082 -3.604 -2.286 -5.473  H28  RAP 95  
RAP HO1  HO1  H 0 1 N N N -17.730 -14.360 -10.406 -5.821 -2.066 -6.025  HO1  RAP 96  
RAP H30  H30  H 0 1 N N N -19.850 -14.075 -10.515 -3.530 -3.098 -3.454  H30  RAP 97  
RAP H31  H31  H 0 1 N N N -21.575 -13.464 -13.176 -5.658 -2.093 -1.448  H31  RAP 98  
RAP H331 1H33 H 0 0 N N N -19.250 -12.775 -14.054 -2.707 -3.198 0.533   H331 RAP 99  
RAP H332 2H33 H 0 0 N N N -20.045 -11.392 -14.643 -4.220 -2.506 1.165   H332 RAP 100 
RAP H34  H34  H 0 1 N N N -17.860 -11.130 -12.479 -1.779 -0.777 0.698   H34  RAP 101 
RAP H35  H35  H 0 1 N N N -16.343 -10.407 -14.271 -4.176 -0.615 2.580   H35  RAP 102 
RAP H361 1H36 H 0 0 N N N -16.884 -13.434 -14.422 -2.001 1.432  1.963   H361 RAP 103 
RAP H362 2H36 H 0 0 N N N -15.439 -12.672 -14.956 -2.046 0.423  3.429   H362 RAP 104 
RAP H37  H37  H 0 1 N N N -16.500 -12.642 -12.063 -4.287 2.302  2.561   H37  RAP 105 
RAP H381 1H38 H 0 0 N N N -15.615 -14.926 -12.959 -3.752 0.779  5.151   H381 RAP 106 
RAP H382 2H38 H 0 0 N N N -14.123 -14.233 -13.356 -4.996 0.371  3.945   H382 RAP 107 
RAP H39  H39  H 0 1 N N N -15.318 -14.258 -10.462 -6.062 2.582  4.297   H39  RAP 108 
RAP H40  H40  H 0 1 N N N -12.554 -13.316 -11.428 -3.913 2.913  6.440   H40  RAP 109 
RAP HO3  HO3  H 0 1 N N N -12.416 -12.706 -9.125  -4.942 4.947  6.683   HO3  RAP 110 
RAP H411 1H41 H 0 0 N N N -14.720 -11.530 -10.082 -3.204 4.844  5.055   H411 RAP 111 
RAP H412 2H41 H 0 0 N N N -13.231 -11.000 -10.722 -4.448 4.437  3.849   H412 RAP 112 
RAP H421 1H42 H 0 0 N N N -13.933 -11.275 -13.062 -2.138 2.633  4.704   H421 RAP 113 
RAP H422 2H42 H 0 0 N N N -15.257 -10.549 -12.271 -2.233 3.547  3.179   H422 RAP 114 
RAP H431 1H43 H 0 0 N N N -17.860 -7.858  -19.540 7.098  -1.504 5.201   H431 RAP 115 
RAP H432 2H43 H 0 0 N N N -19.416 -6.960  -19.907 5.919  -0.188 5.418   H432 RAP 116 
RAP H433 3H43 H 0 0 N N N -18.483 -6.421  -18.587 5.354  -1.847 5.106   H433 RAP 117 
RAP H441 1H44 H 0 0 N N N -25.747 -12.159 -13.659 5.973  3.141  -3.662  H441 RAP 118 
RAP H442 2H44 H 0 0 N N N -25.016 -10.637 -14.321 4.462  3.384  -2.754  H442 RAP 119 
RAP H443 3H44 H 0 0 N N N -26.178 -11.472 -15.281 6.030  3.519  -1.924  H443 RAP 120 
RAP H451 1H45 H 0 0 N N N -24.017 -20.509 -10.327 2.614  1.209  -9.332  H451 RAP 121 
RAP H452 2H45 H 0 0 N N N -24.823 -19.933 -11.887 1.744  -0.326 -9.564  H452 RAP 122 
RAP H453 3H45 H 0 0 N N N -23.224 -20.466 -11.996 1.047  1.192  -10.176 H453 RAP 123 
RAP H461 1H46 H 0 0 N N N -21.313 -15.286 -8.632  -2.599 2.366  -6.364  H461 RAP 124 
RAP H462 2H46 H 0 0 N N N -22.904 -16.093 -8.981  -1.246 2.810  -7.432  H462 RAP 125 
RAP H463 3H46 H 0 0 N N N -21.817 -16.871 -7.899  -2.648 1.931  -8.089  H463 RAP 126 
RAP H471 1H47 H 0 0 N N N -20.500 -15.067 -14.197 -5.946 -0.612 -2.329  H471 RAP 127 
RAP H472 2H47 H 0 0 N N N -18.760 -15.632 -14.229 -5.264 0.577  -3.465  H472 RAP 128 
RAP H473 3H47 H 0 0 N N N -19.941 -16.716 -13.637 -6.592 -0.488 -3.983  H473 RAP 129 
RAP H481 1H48 H 0 0 N N N -23.052 -12.234 -11.612 -5.438 -4.520 -1.851  H481 RAP 130 
RAP H482 2H48 H 0 0 N N N -22.779 -13.918 -10.863 -3.717 -4.441 -1.404  H482 RAP 131 
RAP H483 3H48 H 0 0 N N N -21.970 -12.640 -10.151 -4.970 -4.105 -0.185  H483 RAP 132 
RAP H491 1H49 H 0 0 N N N -16.555 -11.359 -16.682 -3.466 0.867  0.011   H491 RAP 133 
RAP H492 2H49 H 0 0 N N N -18.279 -11.761 -16.222 -4.838 -0.239 0.256   H492 RAP 134 
RAP H493 3H49 H 0 0 N N N -17.810 -10.117 -16.204 -4.794 1.325  1.104   H493 RAP 135 
RAP H501 1H50 H 0 0 N N N -26.060 -12.080 -19.029 9.215  0.306  -2.135  H501 RAP 136 
RAP H502 2H50 H 0 0 N N N -24.420 -12.888 -18.905 7.999  -0.722 -1.340  H502 RAP 137 
RAP H503 3H50 H 0 0 N N N -25.572 -13.237 -17.696 7.658  -0.012 -2.936  H503 RAP 138 
RAP H511 1H51 H 0 0 N N N -16.517 -19.958 -11.507 -1.603 1.563  -3.210  H511 RAP 139 
RAP H512 2H51 H 0 0 N N N -18.321 -19.990 -11.692 -1.686 1.760  -4.977  H512 RAP 140 
RAP H513 3H51 H 0 0 N N N -17.403 -19.011 -12.775 -3.160 1.926  -3.993  H513 RAP 141 
RAP H521 1H52 H 0 0 N N N -13.959 -17.537 -9.937  -8.029 1.697  6.893   H521 RAP 142 
RAP H522 2H52 H 0 0 N N N -14.345 -16.000 -9.028  -7.259 3.221  6.391   H522 RAP 143 
RAP H523 3H52 H 0 0 N N N -15.516 -16.600 -10.122 -7.911 2.107  5.165   H523 RAP 144 
# 
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 
RAP C1  O1   SING N N 1   
RAP C1  O2   DOUB N N 2   
RAP C1  C2   SING N N 3   
RAP O1  C34  SING N N 4   
RAP C2  C3   SING N N 5   
RAP C2  N7   SING N N 6   
RAP C2  H2   SING N N 7   
RAP C3  C4   SING N N 8   
RAP C3  H31A SING N N 9   
RAP C3  H32  SING N N 10  
RAP C4  C5   SING N N 11  
RAP C4  H41  SING N N 12  
RAP C4  H42  SING N N 13  
RAP C5  C6   SING N N 14  
RAP C5  H51  SING N N 15  
RAP C5  H52  SING N N 16  
RAP C6  N7   SING N N 17  
RAP C6  H61  SING N N 18  
RAP C6  H62  SING N N 19  
RAP N7  C8   SING N N 20  
RAP C8  O3   DOUB N N 21  
RAP C8  C9   SING N N 22  
RAP C9  O4   DOUB N N 23  
RAP C9  C10  SING N N 24  
RAP C10 O5   SING N N 25  
RAP C10 O6   SING N N 26  
RAP C10 C11  SING N N 27  
RAP O5  C14  SING N N 28  
RAP O6  HO6  SING N N 29  
RAP C11 C12  SING N N 30  
RAP C11 C43  SING N N 31  
RAP C11 H11  SING N N 32  
RAP C12 C13  SING N N 33  
RAP C12 H121 SING N N 34  
RAP C12 H122 SING N N 35  
RAP C13 C14  SING N N 36  
RAP C13 H131 SING N N 37  
RAP C13 H132 SING N N 38  
RAP C14 C15  SING N N 39  
RAP C14 H14  SING N N 40  
RAP C15 C16  SING N N 41  
RAP C15 H151 SING N N 42  
RAP C15 H152 SING N N 43  
RAP C16 O7   SING N N 44  
RAP C16 C17  SING N N 45  
RAP C16 H16  SING N N 46  
RAP O7  C50  SING N N 47  
RAP C17 C18  DOUB N E 48  
RAP C17 C44  SING N N 49  
RAP C18 C19  SING N N 50  
RAP C18 H18  SING N N 51  
RAP C19 C20  DOUB N E 52  
RAP C19 H19  SING N N 53  
RAP C20 C21  SING N N 54  
RAP C20 H20  SING N N 55  
RAP C21 C22  DOUB N E 56  
RAP C21 H21  SING N N 57  
RAP C22 C23  SING N N 58  
RAP C22 H22  SING N N 59  
RAP C23 C24  SING N N 60  
RAP C23 C45  SING N N 61  
RAP C23 H23  SING N N 62  
RAP C24 C25  SING N N 63  
RAP C24 H241 SING N N 64  
RAP C24 H242 SING N N 65  
RAP C25 C26  SING N N 66  
RAP C25 C46  SING N N 67  
RAP C25 H25  SING N N 68  
RAP C26 O8   DOUB N N 69  
RAP C26 C27  SING N N 70  
RAP C27 O9   SING N N 71  
RAP C27 C28  SING N N 72  
RAP C27 H27  SING N N 73  
RAP O9  C51  SING N N 74  
RAP C28 O10  SING N N 75  
RAP C28 C29  SING N N 76  
RAP C28 H28  SING N N 77  
RAP O10 HO1  SING N N 78  
RAP C29 C30  DOUB N E 79  
RAP C29 C47  SING N N 80  
RAP C30 C31  SING N N 81  
RAP C30 H30  SING N N 82  
RAP C31 C32  SING N N 83  
RAP C31 C48  SING N N 84  
RAP C31 H31  SING N N 85  
RAP C32 O11  DOUB N N 86  
RAP C32 C33  SING N N 87  
RAP C33 C34  SING N N 88  
RAP C33 H331 SING N N 89  
RAP C33 H332 SING N N 90  
RAP C34 C35  SING N N 91  
RAP C34 H34  SING N N 92  
RAP C35 C36  SING N N 93  
RAP C35 C49  SING N N 94  
RAP C35 H35  SING N N 95  
RAP C36 C37  SING N N 96  
RAP C36 H361 SING N N 97  
RAP C36 H362 SING N N 98  
RAP C37 C38  SING N N 99  
RAP C37 C42  SING N N 100 
RAP C37 H37  SING N N 101 
RAP C38 C39  SING N N 102 
RAP C38 H381 SING N N 103 
RAP C38 H382 SING N N 104 
RAP C39 O12  SING N N 105 
RAP C39 C40  SING N N 106 
RAP C39 H39  SING N N 107 
RAP O12 C52  SING N N 108 
RAP C40 O13  SING N N 109 
RAP C40 C41  SING N N 110 
RAP C40 H40  SING N N 111 
RAP O13 HO3  SING N N 112 
RAP C41 C42  SING N N 113 
RAP C41 H411 SING N N 114 
RAP C41 H412 SING N N 115 
RAP C42 H421 SING N N 116 
RAP C42 H422 SING N N 117 
RAP C43 H431 SING N N 118 
RAP C43 H432 SING N N 119 
RAP C43 H433 SING N N 120 
RAP C44 H441 SING N N 121 
RAP C44 H442 SING N N 122 
RAP C44 H443 SING N N 123 
RAP C45 H451 SING N N 124 
RAP C45 H452 SING N N 125 
RAP C45 H453 SING N N 126 
RAP C46 H461 SING N N 127 
RAP C46 H462 SING N N 128 
RAP C46 H463 SING N N 129 
RAP C47 H471 SING N N 130 
RAP C47 H472 SING N N 131 
RAP C47 H473 SING N N 132 
RAP C48 H481 SING N N 133 
RAP C48 H482 SING N N 134 
RAP C48 H483 SING N N 135 
RAP C49 H491 SING N N 136 
RAP C49 H492 SING N N 137 
RAP C49 H493 SING N N 138 
RAP C50 H501 SING N N 139 
RAP C50 H502 SING N N 140 
RAP C50 H503 SING N N 141 
RAP C51 H511 SING N N 142 
RAP C51 H512 SING N N 143 
RAP C51 H513 SING N N 144 
RAP C52 H521 SING N N 145 
RAP C52 H522 SING N N 146 
RAP C52 H523 SING N N 147 
# 
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 
RAP SMILES           ACDLabs              10.04 O=C2C(C)CC(C=CC=CC=C(C)C(OC)CC4OC(O)(C(=O)C(=O)N3C(C(=O)OC(C(C)CC1CCC(O)C(OC)C1)CC(=O)C(C=C(C)C(O)C2OC)C)CCCC3)C(CC4)C)C 
RAP InChI            InChI                1.02b 
;InChI=1/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
;
RAP InChIKey         InChI                1.02b QFJCIRLUMZQUOT-HPLJOQBZBU 
RAP SMILES_CANONICAL CACTVS               3.341 CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC 
RAP SMILES           CACTVS               3.341 CO[CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC 
RAP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)C)OC 
RAP SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC 
# 
_pdbx_chem_comp_identifier.comp_id           RAP 
_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,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone
;
# 
