data_818
# 
_chem_comp.id                                    818 
_chem_comp.name                                  18-HYDROXYASCOMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H69 N O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         L-685,818 
_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                        808.007 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     818 
_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        1FKD 
_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 
818 C1   C1   C 0 1 N N N 19.921 29.520 5.992  2.248  -0.698 -1.194  C1   818 1   
818 C2   C2   C 0 1 N N S 18.565 28.873 5.818  3.455  0.135  -0.881  C2   818 2   
818 C3   C3   C 0 1 N N N 17.895 28.809 7.228  4.721  -0.554 -1.418  C3   818 3   
818 C4   C4   C 0 1 N N N 18.423 27.621 8.046  5.935  0.326  -1.110  C4   818 4   
818 C5   C5   C 0 1 N N N 18.300 26.269 7.359  6.062  0.523  0.400   C5   818 5   
818 C6   C6   C 0 1 N N N 18.990 26.360 6.007  4.800  1.212  0.937   C6   818 6   
818 C8   C8   C 0 1 N N N 17.975 27.440 3.951  2.806  -0.084 1.501   C8   818 7   
818 C9   C9   C 0 1 N N N 17.777 26.132 3.272  2.794  0.535  2.856   C9   818 8   
818 C10  C10  C 0 1 N N R 18.933 25.632 2.312  2.302  -0.227 4.070   C10  818 9   
818 C11  C11  C 0 1 N N R 19.631 26.781 1.647  3.098  0.268  5.277   C11  818 10  
818 C12  C12  C 0 1 N N N 20.963 26.306 1.058  2.217  1.207  6.114   C12  818 11  
818 C13  C13  C 0 1 N N S 21.858 25.573 2.148  1.050  0.343  6.614   C13  818 12  
818 C14  C14  C 0 1 N N R 21.037 24.444 2.845  0.306  -0.243 5.420   C14  818 13  
818 C15  C15  C 0 1 N N S 21.590 23.656 4.035  -1.111 0.363  5.368   C15  818 14  
818 C16  C16  C 0 1 N N N 22.486 24.484 4.967  -1.930 -0.427 4.352   C16  818 15  
818 C17  C17  C 0 1 N N R 22.902 23.758 6.277  -3.173 0.342  3.906   C17  818 16  
818 C18  C18  C 0 1 N N S 24.324 23.078 6.017  -4.240 -0.649 3.449   C18  818 17  
818 C19  C19  C 0 1 N N N 25.389 24.140 6.199  -4.999 -0.158 2.239   C19  818 18  
818 C20  C20  C 0 1 N N N 25.925 24.706 5.094  -4.468 -0.288 1.054   C20  818 19  
818 C21  C21  C 0 1 N N R 26.914 25.826 5.144  -5.089 0.134  -0.241  C21  818 20  
818 C22  C22  C 0 1 N N N 26.171 27.124 4.853  -4.151 -0.228 -1.374  C22  818 21  
818 C23  C23  C 0 1 N N N 25.823 27.962 6.062  -3.634 -1.634 -1.520  C23  818 22  
818 C24  C24  C 0 1 N N S 24.719 28.986 5.754  -2.302 -1.616 -2.271  C24  818 23  
818 C25  C25  C 0 1 N N R 23.328 28.340 5.722  -1.246 -0.819 -1.510  C25  818 24  
818 C26  C26  C 0 1 N N S 22.263 29.510 5.424  0.070  -0.810 -2.295  C26  818 25  
818 C27  C27  C 0 1 N N N 22.538 30.284 4.150  -0.124 -0.085 -3.604  C27  818 26  
818 C28  C28  C 0 1 N N N 22.894 31.569 4.381  0.087  -0.709 -4.736  C28  818 27  
818 C29  C29  C 0 1 N N R 23.334 32.504 3.283  0.062  0.056  -6.034  C29  818 28  
818 C30  C30  C 0 1 N N N 22.533 33.825 3.401  1.349  -0.219 -6.814  C30  818 29  
818 C31  C31  C 0 1 N N R 23.188 34.957 2.623  1.323  0.557  -8.131  C31  818 30  
818 C32  C32  C 0 1 N N R 24.614 35.115 3.065  0.118  0.112  -8.963  C32  818 31  
818 C33  C33  C 0 1 N N N 25.430 33.857 2.752  -1.168 0.387  -8.183  C33  818 32  
818 C34  C34  C 0 1 N N N 24.797 32.814 3.694  -1.142 -0.389 -6.865  C34  818 33  
818 C35  C35  C 0 1 N N N 18.727 27.324 0.513  3.705  -0.880 6.065   C35  818 34  
818 C36  C36  C 0 1 N N N 21.898 22.681 6.620  -2.801 1.309  2.783   C36  818 35  
818 C37  C37  C 0 1 N N N 25.786 24.590 7.631  -6.370 0.434  2.453   C37  818 36  
818 C38  C38  C 0 1 N N N 27.966 25.605 3.959  -5.293 1.653  -0.279  C38  818 37  
818 C39  C39  C 0 1 N N N 29.059 26.638 3.865  -6.084 2.031  -1.533  C39  818 38  
818 C41  C41  C 0 1 N N N 22.852 27.654 7.096  -0.987 -1.460 -0.143  C41  818 39  
818 C42  C42  C 0 1 N N N 22.500 29.547 2.854  -0.562 1.356  -3.608  C42  818 40  
818 C43  C43  C 0 1 N N N 24.043 26.100 1.423  1.330  -0.073 8.846   C43  818 41  
818 C44  C44  C 0 1 N N N 21.736 21.433 2.981  -1.690 2.488  6.001   C44  818 42  
818 C45  C45  C 0 1 N N N 21.318 36.229 1.954  2.800  1.471  -9.631  C45  818 43  
818 N7   N7   N 0 1 N N N 18.473 27.564 5.206  3.637  0.383  0.552   N7   818 44  
818 O1   O1   O 0 1 N N N 20.921 28.823 5.385  1.090  -0.115 -1.532  O1   818 45  
818 O2   O2   O 0 1 N N N 20.150 30.480 6.676  2.314  -1.909 -1.149  O2   818 46  
818 O3   O3   O 0 1 N N N 17.558 28.465 3.290  2.110  -1.054 1.274   O3   818 47  
818 O4   O4   O 0 1 N N N 16.794 25.415 3.490  3.146  1.679  3.000   O4   818 48  
818 O5   O5   O 0 1 N N N 19.796 25.091 3.357  0.931  -0.118 4.198   O5   818 49  
818 O6   O6   O 0 1 N N N 18.544 24.569 1.537  2.660  -1.613 3.865   O6   818 50  
818 O7   O7   O 0 1 N N N 23.080 25.002 1.569  1.429  -0.659 7.546   O7   818 51  
818 O8   O8   O 0 1 N N N 22.456 22.608 3.412  -1.009 1.735  4.995   O8   818 52  
818 O9   O9   O 0 1 N N N 25.844 27.557 3.710  -3.817 0.623  -2.163  O9   818 53  
818 O10  O10  O 0 1 N N N 24.854 29.946 6.841  -1.842 -2.957 -2.454  O10  818 54  
818 O11  O11  O 0 1 N N N 22.427 36.198 2.844  2.526  0.300  -8.860  O11  818 55  
818 O12  O12  O 0 1 N N N 25.103 36.228 2.351  0.094  0.838  -10.194 O12  818 56  
818 O13  O13  O 0 1 N N N 24.492 22.107 7.064  -3.644 -1.912 3.141   O13  818 57  
818 H2   H2   H 0 1 N N N 18.056 29.524 5.069  3.352  1.103  -1.396  H2   818 58  
818 H31A 1H3  H 0 0 N N N 18.013 29.770 7.780  4.635  -0.690 -2.496  H31A 818 59  
818 H32A 2H3  H 0 0 N N N 16.782 28.790 7.151  4.841  -1.521 -0.928  H32A 818 60  
818 H41  1H4  H 0 1 N N N 19.478 27.803 8.354  5.818  1.290  -1.600  H41  818 61  
818 H42  2H4  H 0 1 N N N 17.931 27.592 9.046  6.834  -0.161 -1.490  H42  818 62  
818 H51  1H5  H 0 1 N N N 18.688 25.431 7.984  6.933  1.142  0.616   H51  818 63  
818 H52  2H5  H 0 1 N N N 17.243 25.920 7.280  6.182  -0.444 0.887   H52  818 64  
818 H61  1H6  H 0 1 N N N 20.099 26.381 6.112  4.705  2.205  0.500   H61  818 65  
818 H62  2H6  H 0 1 N N N 18.893 25.410 5.430  4.875  1.285  2.019   H62  818 66  
818 H11  H11  H 0 1 N N N 19.830 27.585 2.393  3.944  0.872  4.884   H11  818 67  
818 H121 1H12 H 0 0 N N N 20.805 25.662 0.161  2.788  1.609  6.963   H121 818 68  
818 H122 2H12 H 0 0 N N N 21.516 27.144 0.574  1.850  2.038  5.497   H122 818 69  
818 H13  H13  H 0 1 N N N 22.161 26.342 2.896  0.337  1.017  7.146   H13  818 70  
818 H14  H14  H 0 1 N N N 20.971 23.675 2.039  0.156  -1.325 5.644   H14  818 71  
818 H15  H15  H 0 1 N N N 20.742 23.282 4.655  -1.567 0.276  6.354   H15  818 72  
818 H161 1H16 H 0 0 N N N 23.388 24.842 4.419  -2.248 -1.368 4.815   H161 818 73  
818 H162 2H16 H 0 0 N N N 22.003 25.461 5.201  -1.312 -0.660 3.485   H162 818 74  
818 H17  H17  H 0 1 N N N 22.947 24.485 7.120  -3.569 0.911  4.752   H17  818 75  
818 H18  H18  H 0 1 N N N 24.394 22.624 5.000  -4.954 -0.804 4.269   H18  818 76  
818 H20  H20  H 0 1 N N N 25.557 24.256 4.156  -3.482 -0.767 1.009   H20  818 77  
818 H21  H21  H 0 1 N N N 27.419 25.862 6.137  -6.037 -0.371 -0.401  H21  818 78  
818 H231 1H23 H 0 0 N N N 25.549 27.321 6.933  -4.355 -2.216 -2.115  H231 818 79  
818 H232 2H23 H 0 0 N N N 26.727 28.457 6.485  -3.536 -2.113 -0.555  H232 818 80  
818 H24  H24  H 0 1 N N N 24.823 29.452 4.746  -2.475 -1.162 -3.252  H24  818 81  
818 H25  H25  H 0 1 N N N 23.384 27.535 4.952  -1.592 0.204  -1.372  H25  818 82  
818 H26  H26  H 0 1 N N N 22.317 30.291 6.217  0.392  -1.832 -2.481  H26  818 83  
818 H28  H28  H 0 1 N N N 22.826 31.849 5.445  0.280  -1.771 -4.739  H28  818 84  
818 H29  H29  H 0 1 N N N 23.204 32.088 2.256  -0.015 1.123  -5.825  H29  818 85  
818 H301 1H30 H 0 0 N N N 21.470 33.683 3.093  2.207  0.098  -6.221  H301 818 86  
818 H302 2H30 H 0 0 N N N 22.370 34.106 4.467  1.426  -1.286 -7.022  H302 818 87  
818 H31  H31  H 0 1 N N N 23.185 34.724 1.532  1.246  1.624  -7.923  H31  818 88  
818 H32  H32  H 0 1 N N N 24.691 35.265 4.167  0.196  -0.954 -9.172  H32  818 89  
818 H331 1H33 H 0 0 N N N 25.452 33.566 1.675  -2.026 0.070  -8.775  H331 818 90  
818 H332 2H33 H 0 0 N N N 26.534 33.974 2.854  -1.245 1.454  -7.974  H332 818 91  
818 H341 1H34 H 0 0 N N N 24.865 33.130 4.761  -1.065 -1.456 -7.074  H341 818 92  
818 H342 2H34 H 0 0 N N N 25.412 31.886 3.751  -2.059 -0.193 -6.310  H342 818 93  
818 H351 1H35 H 0 0 N N N 19.245 28.178 0.018  4.262  -0.484 6.914   H351 818 94  
818 H352 2H35 H 0 0 N N N 18.428 26.530 -0.210 2.911  -1.534 6.425   H352 818 95  
818 H353 3H35 H 0 0 N N N 17.707 27.595 0.873  4.378  -1.447 5.421   H353 818 96  
818 H361 1H36 H 0 0 N N N 22.196 22.160 7.559  -3.685 1.867  2.475   H361 818 97  
818 H362 2H36 H 0 0 N N N 20.859 23.083 6.678  -2.039 2.003  3.139   H362 818 98  
818 H363 3H36 H 0 0 N N N 21.750 21.966 5.777  -2.412 0.748  1.934   H363 818 99  
818 H371 1H37 H 0 0 N N N 26.569 25.371 7.764  -6.837 0.627  1.487   H371 818 100 
818 H372 2H37 H 0 0 N N N 24.865 24.914 8.169  -6.984 -0.265 3.020   H372 818 101 
818 H373 3H37 H 0 0 N N N 26.079 23.688 8.218  -6.279 1.368  3.006   H373 818 102 
818 H381 1H38 H 0 0 N N N 28.409 24.584 4.026  -4.323 2.150  -0.297  H381 818 103 
818 H382 2H38 H 0 0 N N N 27.431 25.523 2.983  -5.845 1.967  0.606   H382 818 104 
818 H391 1H39 H 0 0 N N N 29.792 26.484 3.039  -6.312 3.097  -1.511  H391 818 105 
818 H392 2H39 H 0 0 N N N 28.615 27.658 3.797  -5.490 1.805  -2.419  H392 818 106 
818 H393 3H39 H 0 0 N N N 29.593 26.719 4.840  -7.012 1.461  -1.562  H393 818 107 
818 H411 1H41 H 0 0 N N N 21.841 27.184 7.072  -1.913 -1.476 0.431   H411 818 108 
818 H412 2H41 H 0 0 N N N 23.610 26.910 7.434  -0.629 -2.480 -0.282  H412 818 109 
818 H413 3H41 H 0 0 N N N 22.911 28.390 7.931  -0.236 -0.881 0.393   H413 818 110 
818 H421 1H42 H 0 0 N N N 22.702 30.116 1.916  -0.747 1.676  -4.634  H421 818 111 
818 H422 2H42 H 0 0 N N N 23.196 28.677 2.909  -1.478 1.459  -3.025  H422 818 112 
818 H423 3H42 H 0 0 N N N 21.517 29.027 2.759  0.219  1.975  -3.169  H423 818 113 
818 H431 1H43 H 0 0 N N N 24.971 25.666 0.983  1.613  -0.809 9.599   H431 818 114 
818 H432 2H43 H 0 0 N N N 23.641 26.958 0.836  1.998  0.786  8.909   H432 818 115 
818 H433 3H43 H 0 0 N N N 24.226 26.650 2.375  0.304  0.250  9.022   H433 818 116 
818 H441 1H44 H 0 0 N N N 22.381 20.651 2.516  -1.716 3.539  5.714   H441 818 117 
818 H442 2H44 H 0 0 N N N 21.146 21.003 3.824  -2.709 2.115  6.107   H442 818 118 
818 H443 3H44 H 0 0 N N N 20.904 21.713 2.293  -1.165 2.384  6.951   H443 818 119 
818 H451 1H45 H 0 0 N N N 20.741 37.168 2.121  3.713  1.322  -10.207 H451 818 120 
818 H452 2H45 H 0 0 N N N 21.625 36.104 0.889  1.969  1.661  -10.311 H452 818 121 
818 H453 3H45 H 0 0 N N N 20.679 35.319 2.040  2.926  2.324  -8.964  H453 818 122 
818 HO6  HO6  H 0 1 N N N 19.237 24.269 0.961  2.217  -1.900 3.055   HO6  818 123 
818 HO10 0HO1 H 0 0 N N N 24.171 30.578 6.650  -2.535 -3.427 -2.937  HO10 818 124 
818 HO12 2HO1 H 0 0 N N N 26.005 36.328 2.630  -0.677 0.527  -10.686 HO12 818 125 
818 HO13 3HO1 H 0 0 N N N 25.337 21.702 6.909  -4.367 -2.515 2.916   HO13 818 126 
# 
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 
818 C1  C2   SING N N 1   
818 C1  O1   SING N N 2   
818 C1  O2   DOUB N N 3   
818 C2  C3   SING N N 4   
818 C2  N7   SING N N 5   
818 C2  H2   SING N N 6   
818 C3  C4   SING N N 7   
818 C3  H31A SING N N 8   
818 C3  H32A SING N N 9   
818 C4  C5   SING N N 10  
818 C4  H41  SING N N 11  
818 C4  H42  SING N N 12  
818 C5  C6   SING N N 13  
818 C5  H51  SING N N 14  
818 C5  H52  SING N N 15  
818 C6  N7   SING N N 16  
818 C6  H61  SING N N 17  
818 C6  H62  SING N N 18  
818 C8  C9   SING N N 19  
818 C8  N7   SING N N 20  
818 C8  O3   DOUB N N 21  
818 C9  C10  SING N N 22  
818 C9  O4   DOUB N N 23  
818 C10 C11  SING N N 24  
818 C10 O5   SING N N 25  
818 C10 O6   SING N N 26  
818 C11 C12  SING N N 27  
818 C11 C35  SING N N 28  
818 C11 H11  SING N N 29  
818 C12 C13  SING N N 30  
818 C12 H121 SING N N 31  
818 C12 H122 SING N N 32  
818 C13 C14  SING N N 33  
818 C13 O7   SING N N 34  
818 C13 H13  SING N N 35  
818 C14 C15  SING N N 36  
818 C14 O5   SING N N 37  
818 C14 H14  SING N N 38  
818 C15 C16  SING N N 39  
818 C15 O8   SING N N 40  
818 C15 H15  SING N N 41  
818 C16 C17  SING N N 42  
818 C16 H161 SING N N 43  
818 C16 H162 SING N N 44  
818 C17 C18  SING N N 45  
818 C17 C36  SING N N 46  
818 C17 H17  SING N N 47  
818 C18 C19  SING N N 48  
818 C18 O13  SING N N 49  
818 C18 H18  SING N N 50  
818 C19 C20  DOUB N E 51  
818 C19 C37  SING N N 52  
818 C20 C21  SING N N 53  
818 C20 H20  SING N N 54  
818 C21 C22  SING N N 55  
818 C21 C38  SING N N 56  
818 C21 H21  SING N N 57  
818 C22 C23  SING N N 58  
818 C22 O9   DOUB N N 59  
818 C23 C24  SING N N 60  
818 C23 H231 SING N N 61  
818 C23 H232 SING N N 62  
818 C24 C25  SING N N 63  
818 C24 O10  SING N N 64  
818 C24 H24  SING N N 65  
818 C25 C26  SING N N 66  
818 C25 C41  SING N N 67  
818 C25 H25  SING N N 68  
818 C26 C27  SING N N 69  
818 C26 O1   SING N N 70  
818 C26 H26  SING N N 71  
818 C27 C28  DOUB N E 72  
818 C27 C42  SING N N 73  
818 C28 C29  SING N N 74  
818 C28 H28  SING N N 75  
818 C29 C30  SING N N 76  
818 C29 C34  SING N N 77  
818 C29 H29  SING N N 78  
818 C30 C31  SING N N 79  
818 C30 H301 SING N N 80  
818 C30 H302 SING N N 81  
818 C31 C32  SING N N 82  
818 C31 O11  SING N N 83  
818 C31 H31  SING N N 84  
818 C32 C33  SING N N 85  
818 C32 O12  SING N N 86  
818 C32 H32  SING N N 87  
818 C33 C34  SING N N 88  
818 C33 H331 SING N N 89  
818 C33 H332 SING N N 90  
818 C34 H341 SING N N 91  
818 C34 H342 SING N N 92  
818 C35 H351 SING N N 93  
818 C35 H352 SING N N 94  
818 C35 H353 SING N N 95  
818 C36 H361 SING N N 96  
818 C36 H362 SING N N 97  
818 C36 H363 SING N N 98  
818 C37 H371 SING N N 99  
818 C37 H372 SING N N 100 
818 C37 H373 SING N N 101 
818 C38 C39  SING N N 102 
818 C38 H381 SING N N 103 
818 C38 H382 SING N N 104 
818 C39 H391 SING N N 105 
818 C39 H392 SING N N 106 
818 C39 H393 SING N N 107 
818 C41 H411 SING N N 108 
818 C41 H412 SING N N 109 
818 C41 H413 SING N N 110 
818 C42 H421 SING N N 111 
818 C42 H422 SING N N 112 
818 C42 H423 SING N N 113 
818 C43 O7   SING N N 114 
818 C43 H431 SING N N 115 
818 C43 H432 SING N N 116 
818 C43 H433 SING N N 117 
818 C44 O8   SING N N 118 
818 C44 H441 SING N N 119 
818 C44 H442 SING N N 120 
818 C44 H443 SING N N 121 
818 C45 O11  SING N N 122 
818 C45 H451 SING N N 123 
818 C45 H452 SING N N 124 
818 C45 H453 SING N N 125 
818 O6  HO6  SING N N 126 
818 O10 HO10 SING N N 127 
818 O12 HO12 SING N N 128 
818 O13 HO13 SING N N 129 
# 
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 
818 SMILES           ACDLabs              10.04 O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(C(O)C(CC(OC)C4OC3(O)C(C)CC4OC)C)C)CC 
818 InChI            InChI                1.02b 
;InChI=1/C43H69NO13/c1-10-29-18-23(2)37(48)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)44-16-12-11-13-30(44)42(51)56-38(27(6)32(46)22-33(29)47)25(4)17-28-14-15-31(45)34(21-28)53-7/h17-18,24,26-32,34-39,45-46,48,52H,10-16,19-22H2,1-9H3/b23-18+,25-17+/t24-,26-,27-,28+,29-,30+,31-,32+,34-,35+,36+,37-,38-,39-,43-/m1/s1
;
818 InChIKey         InChI                1.02b NOQNPBXNHMZMTC-UGTSZWOVBO 
818 SMILES_CANONICAL CACTVS               3.341 CC[C@@H]1/C=C(C)/[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC 
818 SMILES           CACTVS               3.341 CC[CH]1C=C(C)[CH](O)[CH](C)C[CH](OC)[CH]2O[C](O)([CH](C)C[CH]2OC)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH]([CH](C)[CH](O)CC1=O)C(C)=C[CH]4CC[CH](O)[CH](C4)OC 
818 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]1\C=C(\[C@H]([C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)O)/C 
818 SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C=C(C(C(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)O)C 
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_pdbx_chem_comp_identifier.comp_id           818 
_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,4R,5S,8R,9E,11S,12R,14S,15R,16S,18R,19R,26aS)-8-ethyl-5,11,19-trihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone
;
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