data_PXT
# 
_chem_comp.id                                    PXT 
_chem_comp.name                                  PECTENOTOXIN-2 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H68 O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-19 
_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                        857.034 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PXT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
PXT C7   C7   C 0 1 N N R -3.824 -11.910 21.945 -0.645 -5.369 0.245  C7   PXT 1   
PXT C11  C11  C 0 1 N N S -5.014 -10.229 24.718 -3.327 -3.045 -0.124 C11  PXT 2   
PXT O12  O12  O 0 1 N N N 1.374  -7.771  14.904 8.529  -0.556 1.495  O12  PXT 3   
PXT C13  C13  C 0 1 N N N -3.352 -9.156  26.341 -4.910 -2.215 1.673  C13  PXT 4   
PXT C18  C18  C 0 1 N N S -5.211 -4.022  27.487 -7.493 2.572  -0.057 C18  PXT 5   
PXT C14  C14  C 0 1 N N N -3.669 -8.205  27.456 -6.003 -1.163 1.557  C14  PXT 6   
PXT C15  C15  C 0 1 N N R -5.131 -7.929  27.507 -6.341 -1.090 0.087  C15  PXT 7   
PXT C17  C17  C 0 1 N N N -5.293 -5.398  28.143 -7.537 1.092  0.359  C17  PXT 8   
PXT O1   O1   O 0 1 N N N -4.748 -8.789  17.030 3.530  -3.022 -1.668 O1   PXT 9   
PXT O6   O6   O 0 1 N N N -2.886 -7.694  28.249 -6.492 -0.537 2.469  O6   PXT 10  
PXT O5   O5   O 0 1 N N N -5.703 -8.802  26.546 -5.335 -1.819 -0.640 O5   PXT 11  
PXT C12  C12  C 0 1 N N R -4.730 -9.798  26.159 -4.765 -2.814 0.260  C12  PXT 12  
PXT C42  C42  C 0 1 N N N -4.863 -10.942 27.165 -5.644 -4.062 0.161  C42  PXT 13  
PXT O4   O4   O 0 1 N N N -5.089 -9.109  23.811 -2.475 -2.196 0.644  O4   PXT 14  
PXT C10  C10  C 0 1 N N S -3.991 -11.234 24.175 -2.806 -4.463 -0.036 C10  PXT 15  
PXT C9   C9   C 0 1 N N N -2.685 -10.715 23.580 -2.753 -4.965 1.414  C9   PXT 16  
PXT C8   C8   C 0 1 N N N -2.397 -11.665 22.436 -1.450 -5.780 1.493  C8   PXT 17  
PXT O3   O3   O 0 1 N N N -4.641 -11.911 23.101 -1.441 -4.458 -0.508 O3   PXT 18  
PXT O2   O2   O 0 1 N N N -4.220 -10.752 21.186 0.568  -4.753 0.666  O2   PXT 19  
PXT C6   C6   C 0 1 N N N -4.030 -13.204 21.167 -0.342 -6.613 -0.588 C6   PXT 20  
PXT C5   C5   C 0 1 N N N -3.358 -13.128 19.808 0.642  -6.285 -1.708 C5   PXT 21  
PXT C4   C4   C 0 1 N N N -3.865 -11.891 19.058 0.959  -4.793 -1.727 C4   PXT 22  
PXT C3   C3   C 0 1 N N S -3.638 -10.613 19.898 1.466  -4.340 -0.360 C3   PXT 23  
PXT C2   C2   C 0 1 N N R -4.264 -9.358  19.289 1.588  -2.814 -0.346 C2   PXT 24  
PXT C41  C41  C 0 1 N N N -3.895 -8.139  20.148 1.347  -2.297 1.074  C41  PXT 25  
PXT C1   C1   C 0 1 N N N -3.900 -9.141  17.830 2.967  -2.401 -0.798 C1   PXT 26  
PXT C16  C16  C 0 1 N N R -5.162 -6.481  27.107 -6.458 0.333  -0.420 C16  PXT 27  
PXT C43  C43  C 0 1 N N N -4.752 -3.000  28.549 -8.589 3.395  0.627  C43  PXT 28  
PXT C19  C19  C 0 1 N N N -6.526 -3.694  26.738 -7.598 2.623  -1.600 C19  PXT 29  
PXT O8   O8   O 0 1 N N N -4.351 -4.072  26.369 -6.168 3.068  0.229  O8   PXT 30  
PXT C21  C21  C 0 1 N N S -4.892 -4.895  25.336 -5.318 2.432  -0.756 C21  PXT 31  
PXT O7   O7   O 0 1 N N N -4.811 -6.223  25.772 -5.219 1.045  -0.364 O7   PXT 32  
PXT C20  C20  C 0 1 N N N -6.356 -4.432  25.411 -6.130 2.487  -2.068 C20  PXT 33  
PXT C22  C22  C 0 1 N N R -4.061 -4.803  24.055 -3.962 3.099  -0.874 C22  PXT 34  
PXT O9   O9   O 0 1 N N N -4.082 -3.502  23.502 -3.631 3.865  0.300  O9   PXT 35  
PXT C25  C25  C 0 1 N N R -4.194 -3.521  22.063 -2.523 4.731  -0.098 C25  PXT 36  
PXT C44  C44  C 0 1 N N N -5.570 -2.969  21.710 -2.558 5.993  0.743  C44  PXT 37  
PXT C24  C24  C 0 1 N N N -4.030 -4.983  21.662 -2.762 5.081  -1.584 C24  PXT 38  
PXT C23  C23  C 0 1 N N N -4.440 -5.753  22.910 -3.919 4.142  -2.006 C23  PXT 39  
PXT C26  C26  C 0 1 N N N -3.097 -2.611  21.495 -1.256 3.905  0.056  C26  PXT 40  
PXT C27  C27  C 0 1 N N R -2.944 -2.332  19.971 0.005  4.687  0.370  C27  PXT 41  
PXT C45  C45  C 0 1 N N N -2.019 -1.151  19.765 0.195  4.867  1.882  C45  PXT 42  
PXT C28  C28  C 0 1 N N N -2.315 -3.512  19.305 1.215  3.997  -0.203 C28  PXT 43  
PXT C29  C29  C 0 1 N N N -2.964 -4.444  18.600 1.616  2.769  0.074  C29  PXT 44  
PXT C46  C46  C 0 1 N N N -4.451 -4.477  18.328 0.846  1.841  0.979  C46  PXT 45  
PXT C30  C30  C 0 1 N N N -2.072 -5.483  18.102 2.859  2.282  -0.561 C30  PXT 46  
PXT C31  C31  C 0 1 N N N -2.537 -6.492  17.425 3.480  1.181  -0.172 C31  PXT 47  
PXT C32  C32  C 0 1 N N R -1.522 -7.426  16.868 4.715  0.701  -0.903 C32  PXT 48  
PXT O11  O11  O 0 1 N N N -0.152 -7.505  17.197 5.887  1.244  -0.300 O11  PXT 49  
PXT C35  C35  C 0 1 N N S 0.288  -8.817  16.743 6.451  0.292  0.605  C35  PXT 50  
PXT C34  C34  C 0 1 N N N -0.689 -9.459  15.738 5.951  -1.101 0.195  C34  PXT 51  
PXT C33  C33  C 0 1 N N R -1.788 -8.738  16.386 4.790  -0.834 -0.782 C33  PXT 52  
PXT O10  O10  O 0 1 N N N -2.576 -9.441  17.338 3.548  -1.336 -0.229 O10  PXT 53  
PXT C36  C36  C 0 1 N N R 1.622  -8.558  16.109 7.978  0.340  0.528  C36  PXT 54  
PXT O14  O14  O 0 1 N N N 2.432  -7.885  17.077 8.399  -0.057 -0.779 O14  PXT 55  
PXT C40  C40  C 0 1 N N N 3.746  -7.550  16.615 9.795  0.167  -1.011 C40  PXT 56  
PXT C39  C39  C 0 1 N N N 4.617  -8.704  16.117 10.041 1.677  -1.059 C39  PXT 57  
PXT C38  C38  C 0 1 N N N 3.813  -9.808  15.468 9.370  2.336  0.115  C38  PXT 58  
PXT C47  C47  C 0 1 N N N 4.444  -10.912 14.647 9.777  3.737  0.492  C47  PXT 59  
PXT C37  C37  C 0 1 N N N 2.422  -9.839  15.965 8.448  1.737  0.818  C37  PXT 60  
PXT O13  O13  O 0 1 N N N 2.094  -10.992 16.693 7.891  2.408  1.857  O13  PXT 61  
PXT H11  H11  H 0 1 N N N -5.996 -10.722 24.768 -3.220 -2.727 -1.174 H11  PXT 62  
PXT HO12 HO12 H 0 0 N N N 1.320  -6.850  15.132 9.496  -0.579 1.504  HO12 PXT 63  
PXT H131 1H13 H 0 0 N N N -2.571 -9.884  26.607 -3.993 -1.752 2.020  H131 PXT 64  
PXT H132 2H13 H 0 0 N N N -2.933 -8.690  25.437 -5.220 -2.992 2.377  H132 PXT 65  
PXT H15  H15  H 0 1 N N N -5.671 -8.087  28.452 -7.300 -1.601 -0.080 H15  PXT 66  
PXT H171 1H17 H 0 0 N N N -4.478 -5.498  28.875 -7.354 1.017  1.428  H171 PXT 67  
PXT H172 2H17 H 0 0 N N N -6.267 -5.498  28.643 -8.518 0.679  0.121  H172 PXT 68  
PXT H421 1H42 H 0 0 N N N -4.895 -11.901 26.628 -5.254 -4.834 0.824  H421 PXT 69  
PXT H422 2H42 H 0 0 N N N -4.000 -10.932 27.847 -6.663 -3.812 0.454  H422 PXT 70  
PXT H423 3H42 H 0 0 N N N -5.790 -10.815 27.744 -5.640 -4.428 -0.866 H423 PXT 71  
PXT HO4  HO4  H 0 1 N N N -5.105 -8.299  24.308 -1.555 -2.189 0.346  HO4  PXT 72  
PXT H10  H10  H 0 1 N N N -3.692 -11.817 25.058 -3.338 -5.169 -0.668 H10  PXT 73  
PXT H91  1H9  H 0 1 N N N -2.792 -9.680  23.223 -2.718 -4.129 2.111  H91  PXT 74  
PXT H92  2H9  H 0 1 N N N -1.870 -10.687 24.318 -3.608 -5.606 1.629  H92  PXT 75  
PXT H81  1H8  H 0 1 N N N -1.891 -12.586 22.761 -1.666 -6.846 1.464  H81  PXT 76  
PXT H82  2H8  H 0 1 N N N -1.704 -11.278 21.674 -0.896 -5.525 2.396  H82  PXT 77  
PXT H61  1H6  H 0 1 N N N -3.595 -14.038 21.736 0.083  -7.386 0.054  H61  PXT 78  
PXT H62  2H6  H 0 1 N N N -5.109 -13.360 21.020 -1.271 -6.988 -1.025 H62  PXT 79  
PXT H51  1H5  H 0 1 N N N -2.268 -13.056 19.941 1.566  -6.849 -1.557 H51  PXT 80  
PXT H52  2H5  H 0 1 N N N -3.597 -14.032 19.229 0.205  -6.571 -2.669 H52  PXT 81  
PXT H41  1H4  H 0 1 N N N -3.319 -11.798 18.107 1.732  -4.598 -2.477 H41  PXT 82  
PXT H42  2H4  H 0 1 N N N -4.943 -12.006 18.872 0.068  -4.226 -1.994 H42  PXT 83  
PXT H3   H3   H 0 1 N N N -2.545 -10.496 19.937 2.449  -4.780 -0.177 H3   PXT 84  
PXT H2   H2   H 0 1 N N N -5.355 -9.500  19.292 0.845  -2.387 -1.020 H2   PXT 85  
PXT H411 1H41 H 0 0 N N N -3.807 -8.445  21.201 2.088  -2.727 1.747  H411 PXT 86  
PXT H412 2H41 H 0 0 N N N -2.935 -7.726  19.805 1.434  -1.211 1.084  H412 PXT 87  
PXT H413 3H41 H 0 0 N N N -4.679 -7.373  20.053 0.348  -2.585 1.400  H413 PXT 88  
PXT H16  H16  H 0 1 N N N -6.207 -6.139  27.083 -6.774 0.288  -1.474 H16  PXT 89  
PXT H431 1H43 H 0 0 N N N -4.643 -3.504  29.521 -8.528 4.430  0.292  H431 PXT 90  
PXT H432 2H43 H 0 0 N N N -3.785 -2.569  28.249 -9.566 2.986  0.368  H432 PXT 91  
PXT H433 3H43 H 0 0 N N N -5.501 -2.199  28.634 -8.453 3.354  1.708  H433 PXT 92  
PXT H191 1H19 H 0 0 N N N -7.409 -4.048  27.291 -8.194 1.789  -1.967 H191 PXT 93  
PXT H192 2H19 H 0 0 N N N -6.694 -2.614  26.613 -8.025 3.569  -1.929 H192 PXT 94  
PXT H201 1H20 H 0 0 N N N -7.032 -5.298  25.367 -6.000 1.568  -2.641 H201 PXT 95  
PXT H202 2H20 H 0 0 N N N -6.601 -3.774  24.564 -5.858 3.346  -2.677 H202 PXT 96  
PXT H22  H22  H 0 1 N N N -3.068 -5.101  24.424 -3.181 2.357  -1.039 H22  PXT 97  
PXT H441 1H44 H 0 0 N N N -6.159 -2.836  22.629 -2.447 5.732  1.796  H441 PXT 98  
PXT H442 2H44 H 0 0 N N N -5.457 -1.999  21.204 -1.742 6.652  0.444  H442 PXT 99  
PXT H443 3H44 H 0 0 N N N -6.087 -3.674  21.042 -3.510 6.503  0.594  H443 PXT 100 
PXT H241 1H24 H 0 0 N N N -4.671 -5.238  20.805 -3.075 6.126  -1.685 H241 PXT 101 
PXT H242 2H24 H 0 0 N N N -3.006 -5.219  21.338 -1.876 4.891  -2.183 H242 PXT 102 
PXT H231 1H23 H 0 0 N N N -3.906 -6.712  22.987 -3.703 3.676  -2.960 H231 PXT 103 
PXT H232 2H23 H 0 0 N N N -5.506 -6.022  22.914 -4.848 4.706  -2.042 H232 PXT 104 
PXT H261 1H26 H 0 0 N N N -3.270 -1.627  21.955 -1.438 3.190  0.873  H261 PXT 105 
PXT H262 2H26 H 0 0 N N N -2.183 -3.180  21.721 -1.105 3.322  -0.859 H262 PXT 106 
PXT H27  H27  H 0 1 N N N -3.939 -2.130  19.548 -0.051 5.686  -0.089 H27  PXT 107 
PXT H451 1H45 H 0 0 N N N -1.795 -0.686  20.737 0.174  3.892  2.370  H451 PXT 108 
PXT H452 2H45 H 0 0 N N N -1.084 -1.495  19.299 1.155  5.347  2.073  H452 PXT 109 
PXT H453 3H45 H 0 0 N N N -2.506 -0.414  19.110 -0.607 5.489  2.278  H453 PXT 110 
PXT H28  H28  H 0 1 N N N -1.245 -3.621  19.401 1.828  4.567  -0.911 H28  PXT 111 
PXT H461 1H46 H 0 0 N N N -4.999 -4.485  19.282 0.205  1.197  0.378  H461 PXT 112 
PXT H462 2H46 H 0 0 N N N -4.737 -3.587  17.748 1.544  1.228  1.549  H462 PXT 113 
PXT H463 3H46 H 0 0 N N N -4.699 -5.383  17.756 0.233  2.427  1.664  H463 PXT 114 
PXT H30  H30  H 0 1 N N N -1.012 -5.415  18.297 3.285  2.866  -1.372 H30  PXT 115 
PXT H31  H31  H 0 1 N N N -3.596 -6.642  17.276 3.151  0.609  0.685  H31  PXT 116 
PXT H32  H32  H 0 1 N N N -1.769 -6.576  16.215 4.653  0.985  -1.952 H32  PXT 117 
PXT H35  H35  H 0 1 N N N 0.338  -9.534  17.576 6.121  0.517  1.620  H35  PXT 118 
PXT H341 1H34 H 0 0 N N N -0.516 -9.251  14.672 6.742  -1.657 -0.309 H341 PXT 119 
PXT H342 2H34 H 0 0 N N N -0.730 -10.551 15.614 5.594  -1.650 1.069  H342 PXT 120 
PXT H33  H33  H 0 1 N N N -2.401 -8.635  15.479 4.990  -1.280 -1.754 H33  PXT 121 
PXT H401 1H40 H 0 0 N N N 3.625  -6.850  15.775 10.377 -0.274 -0.201 H401 PXT 122 
PXT H402 2H40 H 0 0 N N N 4.270  -7.146  17.494 10.086 -0.283 -1.960 H402 PXT 123 
PXT H391 1H39 H 0 0 N N N 5.325  -8.308  15.374 11.113 1.872  -1.021 H391 PXT 124 
PXT H392 2H39 H 0 0 N N N 5.130  -9.135  16.990 9.632  2.082  -1.985 H392 PXT 125 
PXT H471 1H47 H 0 0 N N N 4.597  -10.561 13.616 10.551 4.086  -0.191 H471 PXT 126 
PXT H472 2H47 H 0 0 N N N 5.413  -11.188 15.088 8.911  4.396  0.428  H472 PXT 127 
PXT H473 3H47 H 0 0 N N N 3.780  -11.789 14.641 10.163 3.741  1.511  H473 PXT 128 
PXT HO13 HO13 H 0 0 N N N 2.020  -11.731 16.100 8.242  3.300  1.983  HO13 PXT 129 
# 
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 
PXT C7  C6   SING N N 1   
PXT C7  O2   SING N N 2   
PXT C7  C8   SING N N 3   
PXT C7  O3   SING N N 4   
PXT C11 O4   SING N N 5   
PXT C11 C10  SING N N 6   
PXT C11 C12  SING N N 7   
PXT C11 H11  SING N N 8   
PXT O12 C36  SING N N 9   
PXT O12 HO12 SING N N 10  
PXT C13 C12  SING N N 11  
PXT C13 C14  SING N N 12  
PXT C13 H131 SING N N 13  
PXT C13 H132 SING N N 14  
PXT C18 O8   SING N N 15  
PXT C18 C19  SING N N 16  
PXT C18 C17  SING N N 17  
PXT C18 C43  SING N N 18  
PXT C14 C15  SING N N 19  
PXT C14 O6   DOUB N N 20  
PXT C15 O5   SING N N 21  
PXT C15 C16  SING N N 22  
PXT C15 H15  SING N N 23  
PXT C17 C16  SING N N 24  
PXT C17 H171 SING N N 25  
PXT C17 H172 SING N N 26  
PXT O1  C1   DOUB N N 27  
PXT O5  C12  SING N N 28  
PXT C12 C42  SING N N 29  
PXT C42 H421 SING N N 30  
PXT C42 H422 SING N N 31  
PXT C42 H423 SING N N 32  
PXT O4  HO4  SING N N 33  
PXT C10 O3   SING N N 34  
PXT C10 C9   SING N N 35  
PXT C10 H10  SING N N 36  
PXT C9  C8   SING N N 37  
PXT C9  H91  SING N N 38  
PXT C9  H92  SING N N 39  
PXT C8  H81  SING N N 40  
PXT C8  H82  SING N N 41  
PXT O2  C3   SING N N 42  
PXT C6  C5   SING N N 43  
PXT C6  H61  SING N N 44  
PXT C6  H62  SING N N 45  
PXT C5  C4   SING N N 46  
PXT C5  H51  SING N N 47  
PXT C5  H52  SING N N 48  
PXT C4  C3   SING N N 49  
PXT C4  H41  SING N N 50  
PXT C4  H42  SING N N 51  
PXT C3  C2   SING N N 52  
PXT C3  H3   SING N N 53  
PXT C2  C1   SING N N 54  
PXT C2  C41  SING N N 55  
PXT C2  H2   SING N N 56  
PXT C41 H411 SING N N 57  
PXT C41 H412 SING N N 58  
PXT C41 H413 SING N N 59  
PXT C1  O10  SING N N 60  
PXT C16 O7   SING N N 61  
PXT C16 H16  SING N N 62  
PXT C43 H431 SING N N 63  
PXT C43 H432 SING N N 64  
PXT C43 H433 SING N N 65  
PXT C19 C20  SING N N 66  
PXT C19 H191 SING N N 67  
PXT C19 H192 SING N N 68  
PXT O8  C21  SING N N 69  
PXT C21 C22  SING N N 70  
PXT C21 C20  SING N N 71  
PXT C21 O7   SING N N 72  
PXT C20 H201 SING N N 73  
PXT C20 H202 SING N N 74  
PXT C22 C23  SING N N 75  
PXT C22 O9   SING N N 76  
PXT C22 H22  SING N N 77  
PXT O9  C25  SING N N 78  
PXT C25 C26  SING N N 79  
PXT C25 C24  SING N N 80  
PXT C25 C44  SING N N 81  
PXT C44 H441 SING N N 82  
PXT C44 H442 SING N N 83  
PXT C44 H443 SING N N 84  
PXT C24 C23  SING N N 85  
PXT C24 H241 SING N N 86  
PXT C24 H242 SING N N 87  
PXT C23 H231 SING N N 88  
PXT C23 H232 SING N N 89  
PXT C26 C27  SING N N 90  
PXT C26 H261 SING N N 91  
PXT C26 H262 SING N N 92  
PXT C27 C28  SING N N 93  
PXT C27 C45  SING N N 94  
PXT C27 H27  SING N N 95  
PXT C45 H451 SING N N 96  
PXT C45 H452 SING N N 97  
PXT C45 H453 SING N N 98  
PXT C28 C29  DOUB N E 99  
PXT C28 H28  SING N N 100 
PXT C29 C30  SING N N 101 
PXT C29 C46  SING N N 102 
PXT C46 H461 SING N N 103 
PXT C46 H462 SING N N 104 
PXT C46 H463 SING N N 105 
PXT C30 C31  DOUB N E 106 
PXT C30 H30  SING N N 107 
PXT C31 C32  SING N N 108 
PXT C31 H31  SING N N 109 
PXT C32 C33  SING N N 110 
PXT C32 O11  SING N N 111 
PXT C32 H32  SING N N 112 
PXT O11 C35  SING N N 113 
PXT C35 C34  SING N N 114 
PXT C35 C36  SING N N 115 
PXT C35 H35  SING N N 116 
PXT C34 C33  SING N N 117 
PXT C34 H341 SING N N 118 
PXT C34 H342 SING N N 119 
PXT C33 O10  SING N N 120 
PXT C33 H33  SING N N 121 
PXT C36 C37  SING N N 122 
PXT C36 O14  SING N N 123 
PXT O14 C40  SING N N 124 
PXT C40 C39  SING N N 125 
PXT C40 H401 SING N N 126 
PXT C40 H402 SING N N 127 
PXT C39 C38  SING N N 128 
PXT C39 H391 SING N N 129 
PXT C39 H392 SING N N 130 
PXT C38 C47  SING N N 131 
PXT C38 C37  DOUB N N 132 
PXT C47 H471 SING N N 133 
PXT C47 H472 SING N N 134 
PXT C47 H473 SING N N 135 
PXT C37 O13  SING N N 136 
PXT O13 HO13 SING N N 137 
# 
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 
PXT SMILES           ACDLabs              10.04 O=C6OC2C(OC(C1(O)OCCC(=C1O)C)C2)C=CC(=CC(C)CC3(OC(CC3)C49OC(CC(O4)C5OC(C)(CC5=O)C(O)C8OC7(OC(C6C)CCC7)CC8)(C)CC9)C)C 
PXT InChI            InChI                1.02b 
;InChI=1/C47H68O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27,29,31-38,40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,29+,31-,32+,33-,34+,35+,36+,37-,38-,40-,42+,43-,44+,45+,46-,47+/m0/s1
;
PXT InChIKey         InChI                1.02b UUHLZWPSPOPYFR-LTNDQFMQBD 
PXT SMILES_CANONICAL CACTVS               3.341 C[C@@H]\1C[C@@]2(C)CC[C@@H](O2)[C@@]34CC[C@@](C)(C[C@@H](O3)[C@H]5O[C@](C)(CC5=O)[C@@H](O)[C@@H]6CC[C@@]7(CCC[C@H](O7)[C@@H](C)C(=O)O[C@@H]8C[C@H](O[C@@H]8/C=C/C(=C\1)/C)[C@@]9(O)OCCC(=C9O)C)O6)O4 
PXT SMILES           CACTVS               3.341 C[CH]1C[C]2(C)CC[CH](O2)[C]34CC[C](C)(C[CH](O3)[CH]5O[C](C)(CC5=O)[CH](O)[CH]6CC[C]7(CCC[CH](O7)[CH](C)C(=O)O[CH]8C[CH](O[CH]8C=CC(=C1)C)[C]9(O)OCCC(=C9O)C)O6)O4 
PXT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]/1C[C@]2(CC[C@@H](O2)[C@]34CC[C@](O3)(CC(O4)[C@@H]5C(=O)C[C@@](O5)([C@H]([C@@H]6CC[C@]7(O6)CCC[C@H](O7)[C@H](C(=O)O[C@@H]8C[C@H](O[C@@H]8\C=C\C(=C1)\C)[C@@]9(C(=C(CCO9)C)O)O)C)O)C)C)C 
PXT SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC2(CCC(O2)C34CCC(O3)(CC(O4)C5C(=O)CC(O5)(C(C6CCC7(O6)CCCC(O7)C(C(=O)OC8CC(OC8C=CC(=C1)C)C9(C(=C(CCO9)C)O)O)C)O)C)C)C 
# 
_pdbx_chem_comp_identifier.comp_id           PXT 
_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        
;(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2R)-2,3-dihydroxy-4-methyl-5,6-dihydro-2H-pyran-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1~1,35~.1~2,5~.1~20,24~.1~24,27~.1~29,32~.0~12,16~]tritetraconta-8,10-diene-18,31-dione (non-preferred name)
;
# 
