data_SPX
# 
_chem_comp.id                                    SPX 
_chem_comp.name                                  "SPHINXOLIDE B" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C53 H85 N O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15,21,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXODODEC-1-ENYL)-N-METHYLFORMAMIDE
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-30 
_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                        960.240 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SPX 
_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        2ASO 
_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 
SPX O40  O40  O 0 1 N N N 31.276 -7.315  25.723 6.207   -5.147 3.422  O40  SPX 1   
SPX C40  C40  C 0 1 N N N 30.641 -8.335  25.873 6.306   -4.535 2.377  C40  SPX 2   
SPX C39  C39  C 0 1 N N N 29.218 -8.416  25.416 5.636   -4.980 1.138  C39  SPX 3   
SPX C9   C9   C 0 1 N N N 28.494 -9.518  25.565 5.544   -4.156 0.104  C9   SPX 4   
SPX C10  C10  C 0 1 N N S 29.150 -10.768 26.225 6.107   -2.767 0.121  C10  SPX 5   
SPX O10  O10  O 0 1 N N N 28.490 -11.122 27.432 7.326   -2.747 -0.625 O10  SPX 6   
SPX C8   C8   C 0 1 N N N 27.120 -9.376  25.043 4.853   -4.645 -1.147 C8   SPX 7   
SPX C7   C7   C 0 1 N N R 26.919 -10.230 23.912 3.573   -3.842 -1.379 C7   SPX 8   
SPX O7   O7   O 0 1 N N N 27.856 -10.301 22.807 2.478   -4.489 -0.727 O7   SPX 9   
SPX C48  C48  C 0 1 N N N 27.851 -11.566 22.127 1.627   -3.456 -0.226 C48  SPX 10  
SPX C6   C6   C 0 1 N N N 25.530 -9.917  23.338 3.295   -3.758 -2.885 C6   SPX 11  
SPX C5   C5   C 0 1 N N N 24.388 -10.062 24.211 1.810   -3.729 -3.127 C5   SPX 12  
SPX C38  C38  C 0 1 N N N 23.823 -8.989  25.161 0.961   -4.913 -2.742 C38  SPX 13  
SPX C4   C4   C 0 1 N N N 23.908 -11.323 24.058 1.242   -2.652 -3.674 C4   SPX 14  
SPX C3   C3   C 0 1 N N N 22.659 -11.875 24.755 -0.199  -2.618 -3.920 C3   SPX 15  
SPX C2   C2   C 0 1 N N N 21.970 -13.016 24.609 -0.799  -1.452 -4.258 C2   SPX 16  
SPX C1   C1   C 0 1 N N N 22.267 -14.129 23.661 -0.029  -0.267 -4.352 C1   SPX 17  
SPX O1   O1   O 0 1 N N N 23.203 -14.342 22.914 1.178   -0.323 -4.210 O1   SPX 18  
SPX O25  O25  O 0 1 N N N 21.214 -14.936 23.682 -0.614  0.924  -4.597 O25  SPX 19  
SPX O11  O11  O 0 1 N N N 31.244 -9.431  26.446 7.045   -3.391 2.271  O11  SPX 20  
SPX C11  C11  C 0 1 N N S 30.729 -10.775 26.052 6.387   -2.304 1.546  C11  SPX 21  
SPX C12  C12  C 0 1 N N R 31.221 -11.868 27.077 7.310   -1.081 1.524  C12  SPX 22  
SPX C41  C41  C 0 1 N N N 32.767 -11.828 27.118 8.641   -1.432 2.190  C41  SPX 23  
SPX C13  C13  C 0 1 N N S 30.717 -13.261 26.665 6.645   0.066  2.285  C13  SPX 24  
SPX O13  O13  O 0 1 N N N 31.406 -13.584 25.428 7.388   0.340  3.474  O13  SPX 25  
SPX C49  C49  C 0 1 N N N 30.815 -14.339 24.400 6.860   -0.508 4.496  C49  SPX 26  
SPX C14  C14  C 0 1 N N N 30.770 -14.238 27.724 6.611   1.318  1.406  C14  SPX 27  
SPX C15  C15  C 0 1 N N S 29.565 -14.399 28.620 6.034   2.488  2.211  C15  SPX 28  
SPX O15  O15  O 0 1 N N N 29.872 -15.302 29.714 4.967   2.018  3.037  O15  SPX 29  
SPX C50  C50  C 0 1 N N N 28.874 -15.434 30.822 5.274   2.417  4.374  C50  SPX 30  
SPX C16  C16  C 0 1 N N N 28.481 -14.953 27.859 5.513   3.536  1.264  C16  SPX 31  
SPX C17  C17  C 0 1 N N N 27.267 -14.382 27.852 4.572   4.363  1.648  C17  SPX 32  
SPX C18  C18  C 0 1 N N S 26.136 -14.937 27.061 4.054   5.411  0.695  C18  SPX 33  
SPX C42  C42  C 0 1 N N N 26.103 -14.131 25.834 4.407   6.803  1.223  C42  SPX 34  
SPX C19  C19  C 0 1 N N S 24.877 -15.072 28.045 2.534   5.279  0.579  C19  SPX 35  
SPX O19  O19  O 0 1 N N N 24.617 -13.818 28.600 1.908   6.160  1.513  O19  SPX 36  
SPX C20  C20  C 0 1 N N N 23.608 -15.699 27.386 2.094   5.646  -0.840 C20  SPX 37  
SPX C21  C21  C 0 1 N N R 23.584 -16.887 26.527 0.595   5.377  -0.994 C21  SPX 38  
SPX O21  O21  O 0 1 N N N 23.712 -17.954 27.405 -0.100  6.618  -1.131 O21  SPX 39  
SPX C51  C51  C 0 1 N N N 23.386 -19.272 27.521 -1.403  6.424  -0.578 C51  SPX 40  
SPX C22  C22  C 0 1 N N N 22.389 -17.029 25.751 0.360   4.531  -2.219 C22  SPX 41  
SPX C23  C23  C 0 1 N N N 22.385 -17.283 24.467 -0.799  3.948  -2.402 C23  SPX 42  
SPX C24  C24  C 0 1 N N S 21.039 -17.401 23.750 -1.038  3.106  -3.629 C24  SPX 43  
SPX C43  C43  C 0 1 N N N 20.943 -18.801 23.187 -2.542  2.907  -3.825 C43  SPX 44  
SPX C25  C25  C 0 1 N N S 21.045 -16.147 22.822 -0.362  1.746  -3.455 C25  SPX 45  
SPX C26  C26  C 0 1 N N S 19.689 -16.056 21.924 -0.919  1.062  -2.205 C26  SPX 46  
SPX C44  C44  C 0 1 N N N 18.443 -15.882 22.918 -0.872  2.036  -1.026 C44  SPX 47  
SPX C27  C27  C 0 1 N N S 19.827 -14.949 20.921 -2.368  0.638  -2.458 C27  SPX 48  
SPX O27  O27  O 0 1 N N N 20.999 -15.329 20.029 -2.394  -0.411 -3.428 O27  SPX 49  
SPX C52  C52  C 0 1 N N N 21.951 -14.287 19.740 -3.194  0.055  -4.518 C52  SPX 50  
SPX C28  C28  C 0 1 N N S 18.523 -14.679 19.975 -2.989  0.140  -1.152 C28  SPX 51  
SPX C45  C45  C 0 1 N N N 18.726 -13.418 19.084 -3.145  1.313  -0.181 C45  SPX 52  
SPX C29  C29  C 0 1 N N N 18.158 -15.899 19.205 -4.362  -0.470 -1.440 C29  SPX 53  
SPX C30  C30  C 0 1 N N N 16.855 -15.713 18.380 -4.929  -1.081 -0.156 C30  SPX 54  
SPX C31  C31  C 0 1 N N N 16.453 -17.008 17.710 -6.330  -1.574 -0.411 C31  SPX 55  
SPX O31  O31  O 0 1 N N N 17.094 -18.049 17.658 -6.791  -1.534 -1.526 O31  SPX 56  
SPX C32  C32  C 0 1 N N R 15.057 -16.796 17.036 -7.155  -2.118 0.727  C32  SPX 57  
SPX C46  C46  C 0 1 N N N 13.999 -17.806 17.575 -6.828  -3.599 0.931  C46  SPX 58  
SPX C33  C33  C 0 1 N N R 15.391 -17.034 15.477 -8.641  -1.965 0.397  C33  SPX 59  
SPX O33  O33  O 0 1 N N N 16.353 -16.067 15.075 -8.947  -0.583 0.206  O33  SPX 60  
SPX C53  C53  C 0 1 N N N 17.129 -16.534 13.958 -9.947  -0.518 -0.813 C53  SPX 61  
SPX C34  C34  C 0 1 N N N 14.016 -16.877 14.572 -9.479  -2.518 1.552  C34  SPX 62  
SPX C35  C35  C 0 1 N N N 13.466 -15.452 14.738 -9.213  -1.711 2.797  C35  SPX 63  
SPX C36  C36  C 0 1 N N N 12.248 -15.337 15.358 -10.216 -1.168 3.458  C36  SPX 64  
SPX N36  N36  N 0 1 N N N 11.578 -14.027 15.567 -9.970  -0.423 4.608  N36  SPX 65  
SPX C47  C47  C 0 1 N N N 12.065 -12.765 15.132 -8.596  -0.242 5.084  C47  SPX 66  
SPX C37  C37  C 0 1 N N N 10.362 -14.162 16.278 -10.996 0.131  5.284  C37  SPX 67  
SPX O37  O37  O 0 1 N N N 9.700  -13.175 16.589 -10.781 0.781  6.286  O37  SPX 68  
SPX H39  H39  H 0 1 N N N 28.658 -7.598  24.930 5.223   -5.975 1.075  H39  SPX 69  
SPX H10  H10  H 0 1 N N N 28.961 -11.719 25.674 5.393   -2.086 -0.343 H10  SPX 70  
SPX H5   H5   H 0 1 N N N 28.889 -11.884 27.834 7.107   -3.020 -1.526 H5   SPX 71  
SPX H81  1H8  H 0 1 N N N 26.356 -9.552  25.835 4.603   -5.700 -1.033 H81  SPX 72  
SPX H82  2H8  H 0 1 N N N 26.874 -8.314  24.808 5.519   -4.522 -2.001 H82  SPX 73  
SPX H7   H7   H 0 1 N N N 27.077 -11.232 24.373 3.695   -2.837 -0.975 H7   SPX 74  
SPX H481 1H48 H 0 0 N N N 28.571 -11.620 21.277 2.151   -2.897 0.549  H481 SPX 75  
SPX H482 2H48 H 0 0 N N N 28.026 -12.400 22.846 1.356   -2.782 -1.039 H482 SPX 76  
SPX H483 3H48 H 0 0 N N N 26.821 -11.826 21.787 0.724   -3.900 0.194  H483 SPX 77  
SPX H61  1H6  H 0 1 N N N 25.534 -8.887  22.909 3.746   -2.850 -3.286 H61  SPX 78  
SPX H62  2H6  H 0 1 N N N 25.367 -10.527 22.419 3.726   -4.627 -3.382 H62  SPX 79  
SPX H381 1H38 H 0 0 N N N 22.941 -9.100  25.834 0.612   -4.792 -1.716 H381 SPX 80  
SPX H382 2H38 H 0 0 N N N 24.671 -8.666  25.807 0.103   -4.978 -3.412 H382 SPX 81  
SPX H383 3H38 H 0 0 N N N 23.624 -8.089  24.533 1.553   -5.825 -2.819 H383 SPX 82  
SPX H4   H4   H 0 1 N N N 24.537 -11.903 23.362 1.853   -1.800 -3.938 H4   SPX 83  
SPX H3   H3   H 0 1 N N N 22.131 -11.320 25.549 -0.782  -3.524 -3.839 H3   SPX 84  
SPX H2   H2   H 0 1 N N N 21.114 -13.040 25.304 -1.858  -1.436 -4.465 H2   SPX 85  
SPX H11  H11  H 0 1 N N N 31.071 -10.990 25.012 5.455   -2.041 2.046  H11  SPX 86  
SPX H12  H12  H 0 1 N N N 30.811 -11.655 28.092 7.488   -0.778 0.492  H12  SPX 87  
SPX H411 1H41 H 0 0 N N N 33.114 -12.600 27.842 8.462   -1.736 3.222  H411 SPX 88  
SPX H412 2H41 H 0 0 N N N 33.227 -11.945 26.109 9.115   -2.250 1.647  H412 SPX 89  
SPX H413 3H41 H 0 0 N N N 33.165 -10.812 27.347 9.295   -0.560 2.177  H413 SPX 90  
SPX H13  H13  H 0 1 N N N 29.619 -13.268 26.467 5.627   -0.218 2.551  H13  SPX 91  
SPX H491 1H49 H 0 0 N N N 31.344 -14.587 23.450 5.786   -0.342 4.586  H491 SPX 92  
SPX H492 2H49 H 0 0 N N N 30.465 -15.298 24.848 7.046   -1.550 4.236  H492 SPX 93  
SPX H493 3H49 H 0 0 N N N 29.855 -13.840 24.127 7.344   -0.278 5.445  H493 SPX 94  
SPX H141 1H14 H 0 0 N N N 31.031 -15.230 27.287 5.984   1.133  0.534  H141 SPX 95  
SPX H142 2H14 H 0 0 N N N 31.666 -14.037 28.356 7.622   1.563  1.083  H142 SPX 96  
SPX H15  H15  H 0 1 N N N 29.283 -13.400 29.029 6.816   2.919  2.836  H15  SPX 97  
SPX H501 1H50 H 0 0 N N N 29.109 -16.127 31.662 6.246   2.013  4.660  H501 SPX 98  
SPX H502 2H50 H 0 0 N N N 28.652 -14.422 31.235 5.302   3.505  4.432  H502 SPX 99  
SPX H503 3H50 H 0 0 N N N 27.883 -15.708 30.389 4.510   2.037  5.052  H503 SPX 100 
SPX H16  H16  H 0 1 N N N 28.586 -15.865 27.247 5.914   3.604  0.263  H16  SPX 101 
SPX H17  H17  H 0 1 N N N 27.200 -13.478 28.481 4.163   4.293  2.645  H17  SPX 102 
SPX H18  H18  H 0 1 N N N 26.194 -15.981 26.674 4.507   5.267  -0.286 H18  SPX 103 
SPX H421 1H42 H 0 0 N N N 25.255 -14.547 25.241 3.954   6.945  2.204  H421 SPX 104 
SPX H422 2H42 H 0 0 N N N 26.032 -13.033 26.015 5.490   6.896  1.305  H422 SPX 105 
SPX H423 3H42 H 0 0 N N N 27.071 -14.106 25.282 4.029   7.559  0.535  H423 SPX 106 
SPX H19  H19  H 0 1 N N N 25.145 -15.800 28.845 2.241   4.252  0.795  H19  SPX 107 
SPX H1   H1   H 0 1 N N N 23.871 -13.898 29.182 0.953   6.045  1.409  H1   SPX 108 
SPX H201 1H20 H 0 0 N N N 22.886 -15.893 28.213 2.648   5.042  -1.559 H201 SPX 109 
SPX H202 2H20 H 0 0 N N N 23.116 -14.882 26.808 2.295   6.702  -1.021 H202 SPX 110 
SPX H21  H21  H 0 1 N N N 24.398 -16.822 25.768 0.228   4.850  -0.113 H21  SPX 111 
SPX H511 1H51 H 0 0 N N N 23.488 -20.129 28.226 -1.974  7.349  -0.660 H511 SPX 112 
SPX H512 2H51 H 0 0 N N N 22.283 -19.245 27.359 -1.915  5.632  -1.123 H512 SPX 113 
SPX H513 3H51 H 0 0 N N N 23.826 -19.695 26.588 -1.315  6.144  0.472  H513 SPX 114 
SPX H22  H22  H 0 1 N N N 21.378 -16.933 26.182 1.149   4.406  -2.946 H22  SPX 115 
SPX H23  H23  H 0 1 N N N 23.396 -17.385 24.039 -1.584  4.071  -1.670 H23  SPX 116 
SPX H24  H24  H 0 1 N N N 20.087 -17.348 24.328 -0.621  3.609  -4.502 H24  SPX 117 
SPX H431 1H43 H 0 0 N N N 19.961 -18.887 22.664 -3.042  2.936  -2.857 H431 SPX 118 
SPX H432 2H43 H 0 0 N N N 21.807 -19.066 22.534 -2.934  3.701  -4.461 H432 SPX 119 
SPX H433 3H43 H 0 0 N N N 21.094 -19.590 23.959 -2.722  1.941  -4.298 H433 SPX 120 
SPX H25  H25  H 0 1 N N N 21.890 -16.219 22.098 0.712   1.888  -3.341 H25  SPX 121 
SPX H26  H26  H 0 1 N N N 19.515 -16.985 21.333 -0.318  0.182  -1.974 H26  SPX 122 
SPX H441 1H44 H 0 0 N N N 17.514 -15.819 22.303 -1.727  2.709  -1.076 H441 SPX 123 
SPX H442 2H44 H 0 0 N N N 18.394 -16.683 23.691 -0.903  1.477  -0.091 H442 SPX 124 
SPX H443 3H44 H 0 0 N N N 18.561 -15.014 23.608 0.050   2.616  -1.072 H443 SPX 125 
SPX H27  H27  H 0 1 N N N 19.964 -14.002 21.493 -2.936  1.491  -2.829 H27  SPX 126 
SPX H521 1H52 H 0 0 N N N 22.810 -14.565 19.086 -2.549  0.307  -5.360 H521 SPX 127 
SPX H522 2H52 H 0 0 N N N 21.422 -13.404 19.309 -3.892  -0.727 -4.816 H522 SPX 128 
SPX H523 3H52 H 0 0 N N N 22.331 -13.851 20.693 -3.749  0.940  -4.208 H523 SPX 129 
SPX H28  H28  H 0 1 N N N 17.648 -14.454 20.628 -2.342  -0.616 -0.707 H28  SPX 130 
SPX H451 1H45 H 0 0 N N N 17.835 -13.233 18.438 -3.901  1.068  0.565  H451 SPX 131 
SPX H452 2H45 H 0 0 N N N 18.982 -12.521 19.694 -2.193  1.503  0.314  H452 SPX 132 
SPX H453 3H45 H 0 0 N N N 19.662 -13.487 18.482 -3.452  2.202  -0.732 H453 SPX 133 
SPX H291 1H29 H 0 0 N N N 19.001 -16.230 18.554 -5.036  0.307  -1.801 H291 SPX 134 
SPX H292 2H29 H 0 0 N N N 18.086 -16.788 19.873 -4.263  -1.246 -2.199 H292 SPX 135 
SPX H301 1H30 H 0 0 N N N 16.028 -15.297 19.002 -4.301  -1.915 0.157  H301 SPX 136 
SPX H302 2H30 H 0 0 N N N 16.947 -14.879 17.644 -4.947  -0.325 0.629  H302 SPX 137 
SPX H32  H32  H 0 1 N N N 14.605 -15.797 17.240 -6.926  -1.566 1.638  H32  SPX 138 
SPX H461 1H46 H 0 0 N N N 13.004 -17.654 17.094 -7.056  -4.151 0.020  H461 SPX 139 
SPX H462 2H46 H 0 0 N N N 14.348 -18.859 17.464 -5.769  -3.708 1.166  H462 SPX 140 
SPX H463 3H46 H 0 0 N N N 13.924 -17.763 18.686 -7.425  -3.992 1.754  H463 SPX 141 
SPX H33  H33  H 0 1 N N N 15.794 -18.062 15.324 -8.870  -2.517 -0.514 H33  SPX 142 
SPX H531 1H53 H 0 0 N N N 17.883 -15.775 13.642 -10.277 0.514  -0.932 H531 SPX 143 
SPX H532 2H53 H 0 0 N N N 17.604 -17.519 14.173 -9.531  -0.877 -1.754 H532 SPX 144 
SPX H533 3H53 H 0 0 N N N 16.477 -16.840 13.107 -10.795 -1.140 -0.529 H533 SPX 145 
SPX H341 1H34 H 0 0 N N N 14.179 -17.146 13.502 -10.537 -2.453 1.297  H341 SPX 146 
SPX H342 2H34 H 0 0 N N N 13.256 -17.655 14.815 -9.211  -3.559 1.730  H342 SPX 147 
SPX H35  H35  H 0 1 N N N 13.944 -14.513 14.412 -8.200  -1.578 3.147  H35  SPX 148 
SPX H36  H36  H 0 1 N N N 11.809 -16.293 15.687 -11.229 -1.302 3.108  H36  SPX 149 
SPX H471 1H47 H 0 0 N N N 11.562 -11.782 15.288 -8.602  0.365  5.989  H471 SPX 150 
SPX H472 2H47 H 0 0 N N N 13.094 -12.663 15.548 -8.156  -1.215 5.301  H472 SPX 151 
SPX H473 3H47 H 0 0 N N N 12.244 -12.856 14.035 -8.009  0.259  4.314  H473 SPX 152 
SPX H37  H37  H 0 1 N N N 9.896  -15.104 16.613 -12.009 -0.002 4.934  H37  SPX 153 
# 
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 
SPX O40 C40  DOUB N N 1   
SPX C40 C39  SING N N 2   
SPX C40 O11  SING N N 3   
SPX C39 C9   DOUB N N 4   
SPX C39 H39  SING N N 5   
SPX C9  C10  SING N N 6   
SPX C9  C8   SING N N 7   
SPX C10 O10  SING N N 8   
SPX C10 C11  SING N N 9   
SPX C10 H10  SING N N 10  
SPX O10 H5   SING N N 11  
SPX C8  C7   SING N N 12  
SPX C8  H81  SING N N 13  
SPX C8  H82  SING N N 14  
SPX C7  O7   SING N N 15  
SPX C7  C6   SING N N 16  
SPX C7  H7   SING N N 17  
SPX O7  C48  SING N N 18  
SPX C48 H481 SING N N 19  
SPX C48 H482 SING N N 20  
SPX C48 H483 SING N N 21  
SPX C6  C5   SING N N 22  
SPX C6  H61  SING N N 23  
SPX C6  H62  SING N N 24  
SPX C5  C38  SING N N 25  
SPX C5  C4   DOUB N E 26  
SPX C38 H381 SING N N 27  
SPX C38 H382 SING N N 28  
SPX C38 H383 SING N N 29  
SPX C4  C3   SING N N 30  
SPX C4  H4   SING N N 31  
SPX C3  C2   DOUB N Z 32  
SPX C3  H3   SING N N 33  
SPX C2  C1   SING N N 34  
SPX C2  H2   SING N N 35  
SPX C1  O1   DOUB N N 36  
SPX C1  O25  SING N N 37  
SPX O25 C25  SING N N 38  
SPX O11 C11  SING N N 39  
SPX C11 C12  SING N N 40  
SPX C11 H11  SING N N 41  
SPX C12 C41  SING N N 42  
SPX C12 C13  SING N N 43  
SPX C12 H12  SING N N 44  
SPX C41 H411 SING N N 45  
SPX C41 H412 SING N N 46  
SPX C41 H413 SING N N 47  
SPX C13 O13  SING N N 48  
SPX C13 C14  SING N N 49  
SPX C13 H13  SING N N 50  
SPX O13 C49  SING N N 51  
SPX C49 H491 SING N N 52  
SPX C49 H492 SING N N 53  
SPX C49 H493 SING N N 54  
SPX C14 C15  SING N N 55  
SPX C14 H141 SING N N 56  
SPX C14 H142 SING N N 57  
SPX C15 O15  SING N N 58  
SPX C15 C16  SING N N 59  
SPX C15 H15  SING N N 60  
SPX O15 C50  SING N N 61  
SPX C50 H501 SING N N 62  
SPX C50 H502 SING N N 63  
SPX C50 H503 SING N N 64  
SPX C16 C17  DOUB N E 65  
SPX C16 H16  SING N N 66  
SPX C17 C18  SING N N 67  
SPX C17 H17  SING N N 68  
SPX C18 C42  SING N N 69  
SPX C18 C19  SING N N 70  
SPX C18 H18  SING N N 71  
SPX C42 H421 SING N N 72  
SPX C42 H422 SING N N 73  
SPX C42 H423 SING N N 74  
SPX C19 O19  SING N N 75  
SPX C19 C20  SING N N 76  
SPX C19 H19  SING N N 77  
SPX O19 H1   SING N N 78  
SPX C20 C21  SING N N 79  
SPX C20 H201 SING N N 80  
SPX C20 H202 SING N N 81  
SPX C21 O21  SING N N 82  
SPX C21 C22  SING N N 83  
SPX C21 H21  SING N N 84  
SPX O21 C51  SING N N 85  
SPX C51 H511 SING N N 86  
SPX C51 H512 SING N N 87  
SPX C51 H513 SING N N 88  
SPX C22 C23  DOUB N E 89  
SPX C22 H22  SING N N 90  
SPX C23 C24  SING N N 91  
SPX C23 H23  SING N N 92  
SPX C24 C43  SING N N 93  
SPX C24 C25  SING N N 94  
SPX C24 H24  SING N N 95  
SPX C43 H431 SING N N 96  
SPX C43 H432 SING N N 97  
SPX C43 H433 SING N N 98  
SPX C25 C26  SING N N 99  
SPX C25 H25  SING N N 100 
SPX C26 C44  SING N N 101 
SPX C26 C27  SING N N 102 
SPX C26 H26  SING N N 103 
SPX C44 H441 SING N N 104 
SPX C44 H442 SING N N 105 
SPX C44 H443 SING N N 106 
SPX C27 O27  SING N N 107 
SPX C27 C28  SING N N 108 
SPX C27 H27  SING N N 109 
SPX O27 C52  SING N N 110 
SPX C52 H521 SING N N 111 
SPX C52 H522 SING N N 112 
SPX C52 H523 SING N N 113 
SPX C28 C45  SING N N 114 
SPX C28 C29  SING N N 115 
SPX C28 H28  SING N N 116 
SPX C45 H451 SING N N 117 
SPX C45 H452 SING N N 118 
SPX C45 H453 SING N N 119 
SPX C29 C30  SING N N 120 
SPX C29 H291 SING N N 121 
SPX C29 H292 SING N N 122 
SPX C30 C31  SING N N 123 
SPX C30 H301 SING N N 124 
SPX C30 H302 SING N N 125 
SPX C31 O31  DOUB N N 126 
SPX C31 C32  SING N N 127 
SPX C32 C46  SING N N 128 
SPX C32 C33  SING N N 129 
SPX C32 H32  SING N N 130 
SPX C46 H461 SING N N 131 
SPX C46 H462 SING N N 132 
SPX C46 H463 SING N N 133 
SPX C33 O33  SING N N 134 
SPX C33 C34  SING N N 135 
SPX C33 H33  SING N N 136 
SPX O33 C53  SING N N 137 
SPX C53 H531 SING N N 138 
SPX C53 H532 SING N N 139 
SPX C53 H533 SING N N 140 
SPX C34 C35  SING N N 141 
SPX C34 H341 SING N N 142 
SPX C34 H342 SING N N 143 
SPX C35 C36  DOUB N E 144 
SPX C35 H35  SING N N 145 
SPX C36 N36  SING N N 146 
SPX C36 H36  SING N N 147 
SPX N36 C47  SING N N 148 
SPX N36 C37  SING N N 149 
SPX C47 H471 SING N N 150 
SPX C47 H472 SING N N 151 
SPX C47 H473 SING N N 152 
SPX C37 O37  DOUB N N 153 
SPX C37 H37  SING N N 154 
# 
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 
SPX SMILES           ACDLabs              10.04 O=CN(\C=C\CC(OC)C(C(=O)CCC(C)C(OC)C(C)C1OC(=O)C=CC=C(C)CC(OC)CC2=CC(=O)OC(C(C(OC)CC(OC)C=CC(C)C(O)CC(OC)C=CC1C)C)C2O)C)C 
SPX InChI            InChI                1.02b 
;InChI=1/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(56)37(5)46(64-12)18-16-26-54(8)32-55)36(4)21-24-41(61-9)30-45(57)34(2)20-23-42(62-10)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)63-11/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,57,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15-,23-20+,24-21+,26-16+,33-17+/t34-,35-,36-,37-,38+,39-,41-,42+,43+,45-,46+,47-,50-,51-,52-,53-/m0/s1
;
SPX InChIKey         InChI                1.02b MINVLQAHLUCDIO-WUYLRMRFBO 
SPX SMILES_CANONICAL CACTVS               3.341 CO[C@@H]1C\C(=C\C=C/C(=O)O[C@@H]([C@@H](C)/C=C/[C@@H](C[C@H](O)[C@@H](C)/C=C/[C@H](C[C@H](OC)[C@@H](C)[C@@H]2OC(=O)C=C(C1)[C@@H]2O)OC)OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)C 
SPX SMILES           CACTVS               3.341 CO[CH]1CC(=CC=CC(=O)O[CH]([CH](C)C=C[CH](C[CH](O)[CH](C)C=C[CH](C[CH](OC)[CH](C)[CH]2OC(=O)C=C(C1)[CH]2O)OC)OC)[CH](C)[CH](OC)[CH](C)CCC(=O)[CH](C)[CH](CC=CN(C)C=O)OC)C 
SPX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1\C=C\[C@H](C[C@@H]([C@H]([C@H]2[C@H](C(=CC(=O)O2)C[C@@H](C/C(=C/C=C\C(=O)O[C@@H]([C@H](\C=C\[C@@H](C[C@@H]1O)OC)C)[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)OC)/C)OC)O)C)OC)OC 
SPX SMILES           "OpenEye OEToolkits" 1.5.0 CC1C=CC(CC(C(C2C(C(=CC(=O)O2)CC(CC(=CC=CC(=O)OC(C(C=CC(CC1O)OC)C)C(C)C(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)C)OC)O)C)OC)OC 
# 
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 
SPX "SYSTEMATIC NAME" ACDLabs              10.04 
;N-{(1E,4R,5R,9S,10S,11S)-11-[(3R,5E,7Z,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-en-1-yl}-N-methylformamide
;
SPX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;N-[(E,4R,5R,9S,10S,11S)-11-[(3R,5E,7Z,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxo-dodec-1-enyl]-N-methyl-methanamide
;
# 
