data_PUL
# 
_chem_comp.id                                    PUL 
_chem_comp.name                                  
;(1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,14E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-11,22-DIOXOOXACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-YL]-2,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-TRIEN-1-YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L-GALACTOPYRANOSIDE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H66 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PULVOMYCIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-18 
_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                        839.019 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PUL 
_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        2C78 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PUL C12  C12  C 0 1 N N N 33.579 54.312 7.609  6.603  -6.991 14.396 C12  PUL 1   
PUL C13  C13  C 0 1 N N S 33.219 53.759 8.994  7.456  -6.790 15.646 C13  PUL 2   
PUL C14  C14  C 0 1 N N N 32.134 52.719 8.928  7.097  -5.480 16.279 C14  PUL 3   
PUL C15  C15  C 0 1 N N N 32.334 51.448 9.285  6.589  -5.374 17.517 C15  PUL 4   
PUL C16  C16  C 0 1 N N N 31.414 50.366 9.044  6.194  -4.135 18.148 C16  PUL 5   
PUL C17  C17  C 0 1 N N N 31.712 49.064 9.190  5.399  -3.216 17.579 C17  PUL 6   
PUL C18  C18  C 0 1 N N N 30.744 48.010 8.948  4.981  -2.008 18.256 C18  PUL 7   
PUL C19  C19  C 0 1 N N N 30.984 46.702 9.056  4.137  -1.118 17.712 C19  PUL 8   
PUL C20  C20  C 0 1 N N N 29.969 45.648 8.728  3.694  0.143  18.405 C20  PUL 9   
PUL C11  C11  C 0 1 N N N 34.338 53.540 6.575  5.118  -7.035 14.577 C11  PUL 10  
PUL C10  C10  C 0 1 N N N 34.860 52.316 6.869  4.439  -6.101 13.889 C10  PUL 11  
PUL C9   C9   C 0 1 N N N 35.168 51.246 5.933  3.011  -5.871 13.951 C9   PUL 12  
PUL C8   C8   C 0 1 N N N 35.595 50.047 6.377  2.408  -4.889 13.261 C8   PUL 13  
PUL C7   C7   C 0 1 N N N 36.116 48.932 5.575  0.987  -4.564 13.326 C7   PUL 14  
PUL C6   C6   C 0 1 N N N 36.391 47.747 6.181  0.349  -4.471 14.511 C6   PUL 15  
PUL C5   C5   C 0 1 N N R 36.769 46.423 5.529  -1.088 -4.093 14.764 C5   PUL 16  
PUL C4   C4   C 0 1 N N N 35.618 45.453 5.304  -1.306 -2.693 15.344 C4   PUL 17  
PUL O12  O12  O 0 1 N N N 33.193 55.459 7.391  7.094  -7.114 13.274 O12  PUL 18  
PUL C21  C21  C 0 1 N N S 30.600 44.377 8.118  2.201  0.099  18.761 C21  PUL 19  
PUL O21  O21  O 0 1 N N N 31.311 44.764 6.953  1.444  0.121  17.531 O21  PUL 20  
PUL C43  C43  C 0 1 N N N 34.452 54.209 5.213  4.576  -8.086 15.491 C43  PUL 21  
PUL C42  C42  C 0 1 N N N 36.335 49.161 4.082  0.376  -4.258 11.987 C42  PUL 22  
PUL C41  C41  C 0 1 N N N 36.014 44.162 4.614  -2.757 -2.379 15.620 C41  PUL 23  
PUL C3   C3   C 0 1 N N N 34.352 45.736 5.699  -0.303 -1.819 15.575 C3   PUL 24  
PUL C2   C2   C 0 1 N N N 33.130 44.900 5.489  -0.375 -0.437 16.146 C2   PUL 25  
PUL C1   C1   C 0 1 N N N 32.605 44.399 6.816  0.224  -0.488 17.530 C1   PUL 26  
PUL O1   O1   O 0 1 N N N 33.252 43.741 7.629  -0.316 -1.031 18.486 O1   PUL 27  
PUL O5   O5   O 0 1 N N N 37.795 45.818 6.328  -1.630 -5.070 15.662 O5   PUL 28  
PUL O13  O13  O 0 1 N N N 32.770 54.859 9.802  8.825  -6.744 15.279 O13  PUL 29  
PUL C22  C22  C 0 1 N N S 29.569 43.286 7.721  1.808  1.319  19.588 C22  PUL 30  
PUL C23  C23  C 0 1 N N S 28.476 43.046 8.774  2.065  2.668  18.861 C23  PUL 31  
PUL C24  C24  C 0 1 N N S 27.391 41.996 8.424  1.708  3.913  19.703 C24  PUL 32  
PUL C25  C25  C 0 1 N N N 26.255 42.034 9.409  2.025  5.201  18.949 C25  PUL 33  
PUL C26  C26  C 0 1 N N N 25.736 40.755 9.914  2.373  6.390  19.781 C26  PUL 34  
PUL C27  C27  C 0 1 N N N 24.661 40.691 10.746 2.660  7.564  19.203 C27  PUL 35  
PUL C28  C28  C 0 1 N N N 24.182 39.401 11.189 2.999  8.746  19.965 C28  PUL 36  
PUL C29  C29  C 0 1 N N N 22.985 39.235 11.807 3.287  9.926  19.395 C29  PUL 37  
PUL C30  C30  C 0 1 N N N 22.479 37.922 12.159 3.626  11.107 20.157 C30  PUL 38  
PUL C31  C31  C 0 1 N N N 21.213 37.672 12.522 3.915  12.288 19.590 C31  PUL 39  
PUL C44  C44  C 0 1 N N N 30.294 41.992 7.270  2.549  1.282  20.933 C44  PUL 40  
PUL O23  O23  O 0 1 N N N 29.079 42.745 10.046 3.442  2.764  18.493 O23  PUL 41  
PUL O25  O25  O 0 1 N N N 25.788 43.138 9.736  2.011  5.253  17.721 O25  PUL 42  
PUL C32  C32  C 0 1 N N S 20.683 36.285 12.828 4.270  13.522 20.375 C32  PUL 43  
PUL O32  O32  O 0 1 N N N 19.507 36.019 12.076 3.247  14.491 20.135 O32  PUL 44  
PUL C33  C33  C 0 1 N N S 20.382 36.136 14.342 5.635  14.127 20.005 C33  PUL 45  
PUL O33  O33  O 0 1 N N N 19.383 37.096 14.676 6.670  13.199 20.329 O33  PUL 46  
PUL C35  C35  C 0 1 N N R 19.695 38.016 15.702 7.546  13.727 21.312 C35  PUL 47  
PUL C45  C45  C 0 1 N N N 26.828 42.165 6.980  0.221  3.938  20.074 C45  PUL 48  
PUL O35  O35  O 0 1 N N N 19.643 37.345 16.966 8.109  14.954 20.850 O35  PUL 49  
PUL C39  C39  C 0 1 N N R 20.016 38.154 18.076 8.967  15.576 21.814 C39  PUL 50  
PUL C38  C38  C 0 1 N N R 19.116 39.411 18.216 10.161 14.664 22.116 C38  PUL 51  
PUL C37  C37  C 0 1 N N S 18.895 40.135 16.857 9.661  13.305 22.610 C37  PUL 52  
PUL C36  C36  C 0 1 N N R 18.693 39.182 15.651 8.642  12.710 21.639 C36  PUL 53  
PUL C46  C46  C 0 1 N N N 17.800 39.783 13.504 7.075  10.978 21.372 C46  PUL 54  
PUL O36  O36  O 0 1 N N N 18.842 39.958 14.457 8.032  11.567 22.239 O36  PUL 55  
PUL O37  O37  O 0 1 N N N 17.813 41.074 16.934 10.753 12.401 22.758 O37  PUL 56  
PUL O38  O38  O 0 1 N N N 17.914 39.141 19.009 10.934 14.460 20.932 O38  PUL 57  
PUL C47  C47  C 0 1 N N N 16.877 38.305 18.464 12.049 13.620 21.184 C47  PUL 58  
PUL C40  C40  C 0 1 N N N 20.083 37.271 19.330 9.382  16.928 21.247 C40  PUL 59  
PUL C34  C34  C 0 1 N N N 19.985 34.701 14.708 5.744  14.507 18.533 C34  PUL 60  
PUL H13  H13  H 0 1 N N N 34.109 53.275 9.422  7.315  -7.640 16.323 H13  PUL 61  
PUL H14  H14  H 0 1 N N N 31.155 53.012 8.578  7.240  -4.585 15.676 H14  PUL 62  
PUL H15  H15  H 0 1 N N N 33.257 51.213 9.794  6.476  -6.263 18.132 H15  PUL 63  
PUL H16  H16  H 0 1 N N N 30.414 50.619 8.723  6.534  -4.010 19.173 H16  PUL 64  
PUL H17  H17  H 0 1 N N N 32.710 48.791 9.499  5.027  -3.368 16.568 H17  PUL 65  
PUL H18  H18  H 0 1 N N N 29.748 48.309 8.657  5.371  -1.835 19.255 H18  PUL 66  
PUL H19  H19  H 0 1 N N N 31.959 46.386 9.397  3.741  -1.288 16.713 H19  PUL 67  
PUL H201 1H20 H 0 0 N N N 29.281 46.070 7.980  4.287  0.304  19.313 H201 PUL 68  
PUL H202 2H20 H 0 0 N N N 29.450 45.366 9.656  3.896  0.984  17.730 H202 PUL 69  
PUL H10  H10  H 0 1 N N N 35.068 52.119 7.910  4.993  -5.407 13.257 H10  PUL 70  
PUL H9   H9   H 0 1 N N N 35.053 51.414 4.872  2.425  -6.504 14.610 H9   PUL 71  
PUL H8   H8   H 0 1 N N N 35.549 49.888 7.444  2.995  -4.262 12.592 H8   PUL 72  
PUL H6   H6   H 0 1 N N N 36.335 47.743 7.260  0.920  -4.671 15.419 H6   PUL 73  
PUL H5   H5   H 0 1 N N N 37.120 46.654 4.512  -1.677 -4.177 13.847 H5   PUL 74  
PUL H21  H21  H 0 1 N N N 31.246 43.932 8.889  1.986  -0.817 19.326 H21  PUL 75  
PUL H431 1H43 H 0 0 N N N 33.584 53.934 4.596  5.260  -8.235 16.326 H431 PUL 76  
PUL H432 2H43 H 0 0 N N N 35.375 53.875 4.717  4.461  -9.024 14.948 H432 PUL 77  
PUL H433 3H43 H 0 0 N N N 34.480 55.301 5.341  3.603  -7.778 15.872 H433 PUL 78  
PUL H421 1H42 H 0 0 N N N 35.499 48.723 3.518  0.081  -3.213 11.957 H421 PUL 79  
PUL H422 2H42 H 0 0 N N N 37.276 48.684 3.772  -0.495 -4.890 11.836 H422 PUL 80  
PUL H423 3H42 H 0 0 N N N 36.388 50.241 3.880  1.105  -4.456 11.206 H423 PUL 81  
PUL H411 1H41 H 0 0 N N N 35.243 43.399 4.794  -3.050 -2.855 16.550 H411 PUL 82  
PUL H412 2H41 H 0 0 N N N 36.977 43.812 5.015  -3.362 -2.755 14.802 H412 PUL 83  
PUL H413 3H41 H 0 0 N N N 36.110 44.338 3.532  -2.877 -1.304 15.699 H413 PUL 84  
PUL H3   H3   H 0 1 N N N 34.210 46.669 6.224  0.717  -2.115 15.336 H3   PUL 85  
PUL H2C1 1H2C H 0 0 N N N 33.389 44.038 4.857  0.192  0.253  15.511 H2C1 PUL 86  
PUL H2C2 2H2C H 0 0 N N N 32.355 45.508 4.999  -1.382 -0.022 16.224 H2C2 PUL 87  
PUL HB   HB   H 0 1 N N N 38.572 45.684 5.798  -1.689 -5.893 15.158 HB   PUL 88  
PUL HA   HA   H 0 1 N N N 32.671 54.572 10.702 8.857  -6.528 14.332 HA   PUL 89  
PUL H22  H22  H 0 1 N N N 29.009 43.670 6.855  0.736  1.246  19.820 H22  PUL 90  
PUL H23  H23  H 0 1 N N N 27.918 43.993 8.810  1.479  2.691  17.933 H23  PUL 91  
PUL H24  H24  H 0 1 N N N 27.893 41.019 8.479  2.268  3.883  20.644 H24  PUL 92  
PUL H26  H26  H 0 1 N N N 26.223 39.838 9.616  2.380  6.266  20.858 H26  PUL 93  
PUL H27  H27  H 0 1 N N N 24.170 41.596 11.072 2.644  7.666  18.121 H27  PUL 94  
PUL H28  H28  H 0 1 N N N 24.802 38.533 11.021 3.014  8.649  21.048 H28  PUL 95  
PUL H29  H29  H 0 1 N N N 22.392 40.106 12.044 3.272  10.024 18.311 H29  PUL 96  
PUL H30  H30  H 0 1 N N N 23.168 37.091 12.126 3.646  11.013 21.240 H30  PUL 97  
PUL H31  H31  H 0 1 N N N 20.532 38.506 12.601 3.896  12.384 18.506 H31  PUL 98  
PUL H441 1H44 H 0 0 N N N 29.671 41.119 7.515  1.847  1.172  21.766 H441 PUL 99  
PUL H442 2H44 H 0 0 N N N 31.259 41.912 7.791  3.268  0.458  20.978 H442 PUL 100 
PUL H443 3H44 H 0 0 N N N 30.466 42.027 6.184  3.104  2.214  21.089 H443 PUL 101 
PUL HD   HD   H 0 1 N N N 30.021 42.679 9.943  3.951  2.667  19.311 HD   PUL 102 
PUL H32  H32  H 0 1 N N N 21.458 35.557 12.545 4.254  13.304 21.450 H32  PUL 103 
PUL HE   HE   H 0 1 N N N 18.762 35.960 12.663 2.948  14.351 19.224 HE   PUL 104 
PUL H33  H33  H 0 1 N N N 21.287 36.332 14.936 5.808  15.016 20.623 H33  PUL 105 
PUL H35  H35  H 0 1 N N N 20.709 38.420 15.564 6.925  13.928 22.193 H35  PUL 106 
PUL H451 1H45 H 0 0 N N N 27.143 41.312 6.362  -0.317 3.122  19.579 H451 PUL 107 
PUL H452 2H45 H 0 0 N N N 27.214 43.098 6.543  0.079  3.824  21.153 H452 PUL 108 
PUL H453 3H45 H 0 0 N N N 25.729 42.205 7.017  -0.250 4.878  19.765 H453 PUL 109 
PUL H39  H39  H 0 1 N N N 21.020 38.574 17.916 8.393  15.752 22.733 H39  PUL 110 
PUL H38  H38  H 0 1 N N N 19.657 40.159 18.814 10.825 15.110 22.865 H38  PUL 111 
PUL H37  H37  H 0 1 N N N 19.835 40.674 16.668 9.200  13.412 23.600 H37  PUL 112 
PUL H36  H36  H 0 1 N N N 17.690 38.731 15.677 9.138  12.364 20.724 H36  PUL 113 
PUL H461 1H46 H 0 0 N N N 17.963 38.846 12.951 6.823  9.978  21.732 H461 PUL 114 
PUL H462 2H46 H 0 0 N N N 17.800 40.629 12.801 7.486  10.920 20.361 H462 PUL 115 
PUL H463 3H46 H 0 0 N N N 16.831 39.738 14.023 6.175  11.597 21.363 H463 PUL 116 
PUL HF   HF   H 0 1 N N N 17.637 41.282 17.844 10.709 11.790 22.006 HF   PUL 117 
PUL H471 1H47 H 0 0 N N N 17.316 37.361 18.109 12.433 13.815 22.188 H471 PUL 118 
PUL H472 2H47 H 0 0 N N N 16.392 38.823 17.623 12.826 13.812 20.441 H472 PUL 119 
PUL H473 3H47 H 0 0 N N N 16.130 38.092 19.243 11.731 12.577 21.115 H473 PUL 120 
PUL H401 1H40 H 0 0 N N N 19.202 37.462 19.960 9.257  17.715 21.997 H401 PUL 121 
PUL H402 2H40 H 0 0 N N N 20.996 37.507 19.896 10.432 16.910 20.939 H402 PUL 122 
PUL H403 3H40 H 0 0 N N N 20.099 36.212 19.033 8.772  17.183 20.376 H403 PUL 123 
PUL H341 1H34 H 0 0 N N N 19.022 34.712 15.240 6.761  14.817 18.277 H341 PUL 124 
PUL H342 2H34 H 0 0 N N N 20.758 34.261 15.355 5.449  13.678 17.881 H342 PUL 125 
PUL H343 3H34 H 0 0 N N N 19.890 34.101 13.791 5.062  15.334 18.305 H343 PUL 126 
# 
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 
PUL C12 C13  SING N N 1   
PUL C12 C11  SING N N 2   
PUL C12 O12  DOUB N N 3   
PUL C13 C14  SING N N 4   
PUL C13 O13  SING N N 5   
PUL C13 H13  SING N N 6   
PUL C14 C15  DOUB N E 7   
PUL C14 H14  SING N N 8   
PUL C15 C16  SING N N 9   
PUL C15 H15  SING N N 10  
PUL C16 C17  DOUB N E 11  
PUL C16 H16  SING N N 12  
PUL C17 C18  SING N N 13  
PUL C17 H17  SING N N 14  
PUL C18 C19  DOUB N E 15  
PUL C18 H18  SING N N 16  
PUL C19 C20  SING N N 17  
PUL C19 H19  SING N N 18  
PUL C20 C21  SING N N 19  
PUL C20 H201 SING N N 20  
PUL C20 H202 SING N N 21  
PUL C11 C10  DOUB N E 22  
PUL C11 C43  SING N N 23  
PUL C10 C9   SING N N 24  
PUL C10 H10  SING N N 25  
PUL C9  C8   DOUB N E 26  
PUL C9  H9   SING N N 27  
PUL C8  C7   SING N N 28  
PUL C8  H8   SING N N 29  
PUL C7  C6   DOUB N E 30  
PUL C7  C42  SING N N 31  
PUL C6  C5   SING N N 32  
PUL C6  H6   SING N N 33  
PUL C5  C4   SING N N 34  
PUL C5  O5   SING N N 35  
PUL C5  H5   SING N N 36  
PUL C4  C41  SING N N 37  
PUL C4  C3   DOUB N E 38  
PUL C21 O21  SING N N 39  
PUL C21 C22  SING N N 40  
PUL C21 H21  SING N N 41  
PUL O21 C1   SING N N 42  
PUL C43 H431 SING N N 43  
PUL C43 H432 SING N N 44  
PUL C43 H433 SING N N 45  
PUL C42 H421 SING N N 46  
PUL C42 H422 SING N N 47  
PUL C42 H423 SING N N 48  
PUL C41 H411 SING N N 49  
PUL C41 H412 SING N N 50  
PUL C41 H413 SING N N 51  
PUL C3  C2   SING N N 52  
PUL C3  H3   SING N N 53  
PUL C2  C1   SING N N 54  
PUL C2  H2C1 SING N N 55  
PUL C2  H2C2 SING N N 56  
PUL C1  O1   DOUB N N 57  
PUL O5  HB   SING N N 58  
PUL O13 HA   SING N N 59  
PUL C22 C23  SING N N 60  
PUL C22 C44  SING N N 61  
PUL C22 H22  SING N N 62  
PUL C23 C24  SING N N 63  
PUL C23 O23  SING N N 64  
PUL C23 H23  SING N N 65  
PUL C24 C25  SING N N 66  
PUL C24 C45  SING N N 67  
PUL C24 H24  SING N N 68  
PUL C25 C26  SING N N 69  
PUL C25 O25  DOUB N N 70  
PUL C26 C27  DOUB N E 71  
PUL C26 H26  SING N N 72  
PUL C27 C28  SING N N 73  
PUL C27 H27  SING N N 74  
PUL C28 C29  DOUB N E 75  
PUL C28 H28  SING N N 76  
PUL C29 C30  SING N N 77  
PUL C29 H29  SING N N 78  
PUL C30 C31  DOUB N E 79  
PUL C30 H30  SING N N 80  
PUL C31 C32  SING N N 81  
PUL C31 H31  SING N N 82  
PUL C44 H441 SING N N 83  
PUL C44 H442 SING N N 84  
PUL C44 H443 SING N N 85  
PUL O23 HD   SING N N 86  
PUL C32 O32  SING N N 87  
PUL C32 C33  SING N N 88  
PUL C32 H32  SING N N 89  
PUL O32 HE   SING N N 90  
PUL C33 O33  SING N N 91  
PUL C33 C34  SING N N 92  
PUL C33 H33  SING N N 93  
PUL O33 C35  SING N N 94  
PUL C35 O35  SING N N 95  
PUL C35 C36  SING N N 96  
PUL C35 H35  SING N N 97  
PUL C45 H451 SING N N 98  
PUL C45 H452 SING N N 99  
PUL C45 H453 SING N N 100 
PUL O35 C39  SING N N 101 
PUL C39 C38  SING N N 102 
PUL C39 C40  SING N N 103 
PUL C39 H39  SING N N 104 
PUL C38 C37  SING N N 105 
PUL C38 O38  SING N N 106 
PUL C38 H38  SING N N 107 
PUL C37 C36  SING N N 108 
PUL C37 O37  SING N N 109 
PUL C37 H37  SING N N 110 
PUL C36 O36  SING N N 111 
PUL C36 H36  SING N N 112 
PUL C46 O36  SING N N 113 
PUL C46 H461 SING N N 114 
PUL C46 H462 SING N N 115 
PUL C46 H463 SING N N 116 
PUL O37 HF   SING N N 117 
PUL O38 C47  SING N N 118 
PUL C47 H471 SING N N 119 
PUL C47 H472 SING N N 120 
PUL C47 H473 SING N N 121 
PUL C40 H401 SING N N 122 
PUL C40 H402 SING N N 123 
PUL C40 H403 SING N N 124 
PUL C34 H341 SING N N 125 
PUL C34 H342 SING N N 126 
PUL C34 H343 SING N N 127 
# 
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 
PUL SMILES           ACDLabs              10.04 O=C1C(=CC=CC(=CC(O)C(=CCC(=O)OC(CC=CC=CC=CC1O)C(C)C(O)C(C(=O)\C=C\C=C\C=C\C(O)C(OC2OC(C(OC)C(O)C2OC)C)C)C)C)C)C 
PUL InChI            InChI                1.02b 
;InChI=1/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19+,22-15+,23-16+,24-17+,29-28+,30-26+,31-21+/t32-,33-,34+,35-,37+,38+,39-,40+,43-,44+,45+,46-,47-/m1/s1
;
PUL InChIKey         InChI                1.02b FXSFWUNCIOIMAC-VXILMCRLBD 
PUL SMILES_CANONICAL CACTVS               3.341 CO[C@H]1[C@@H](C)O[C@@H](O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]2C/C=C/C=C/C=C/[C@H](O)C(=O)\C(=C\C=C\C(=C\[C@@H](O)\C(=C\CC(=O)O2)C)C)C)[C@H](OC)[C@H]1O 
PUL SMILES           CACTVS               3.341 CO[CH]1[CH](C)O[CH](O[CH](C)[CH](O)C=CC=CC=CC(=O)[CH](C)[CH](O)[CH](C)[CH]2CC=CC=CC=C[CH](O)C(=O)C(=CC=CC(=C[CH](O)C(=CCC(=O)O2)C)C)C)[CH](OC)[CH]1O 
PUL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C)[C@H](\C=C\C=C\C=C\C(=O)[C@@H](C)[C@H]([C@H](C)[C@@H]2C\C=C\C=C\C=C\[C@@H](C(=O)C(=C\C=C\C(=C\[C@H](/C(=C/CC(=O)O2)/C)O)\C)C)O)O)O)OC)O)OC 
PUL SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)OC(C)C(C=CC=CC=CC(=O)C(C)C(C(C)C2CC=CC=CC=CC(C(=O)C(=CC=CC(=CC(C(=CCC(=O)O2)C)O)C)C)O)O)O)OC)O)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 
PUL "SYSTEMATIC NAME" ACDLabs              10.04 
;(1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2S,4E,6E,8E,10S,12E,14E,16E,18R,19E)-10,18-dihydroxy-12,16,19-trimethyl-11,22-dioxooxacyclodocosa-4,6,8,12,14,16,19-heptaen-2-yl]-2,11-dihydroxy-1,10-dimethyl-9-oxotrideca-3,5,7-trien-1-yl 6-deoxy-2,4-di-O-methyl-beta-D-galactopyranoside
;
PUL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(4E,6R,7E,9E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-dimethoxy-6-methyl-oxan-2-yl]oxy-4-methyl-5-oxo-tetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
;
# 
