data_AD4
# 
_chem_comp.id                                    AD4 
_chem_comp.name                                  
"(3S,3AR,4S,6S,6AR,7S,8S,9BS)-6-(ACETYLOXY)-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-7-(OCTANOYLOXY)-2-OXO-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDROAZULENO[4,5-B]FURAN-4-YL 12-[(TERT-BUTOXYCARBONYL)AMINO]DODECANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H75 N O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-19 
_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                        878.097 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AD4 
_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        ? 
_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 
AD4 C34  C34  C 0 1 N N N -4.059  10.748 91.251 0.511   -3.090 -5.355 C34  AD4 1   
AD4 C11  C11  C 0 1 N N S -3.300  10.899 89.886 -0.135  -2.650 -4.047 C11  AD4 2   
AD4 C7   C7   C 0 1 N N R -4.246  10.708 88.625 0.040   -1.159 -3.685 C7   AD4 3   
AD4 C8   C8   C 0 1 N N S -5.298  11.878 88.348 -0.916  -0.168 -4.375 C8   AD4 4   
AD4 C9   C9   C 0 1 N N N -6.215  11.740 87.102 -0.475  1.305  -4.268 C9   AD4 5   
AD4 C10  C10  C 0 1 N N S -5.645  11.347 85.671 -0.366  1.995  -2.879 C10  AD4 6   
AD4 C1   C1   C 0 1 N N R -4.750  9.999  85.491 0.622   1.262  -1.909 C1   AD4 7   
AD4 C2   C2   C 0 1 N N S -4.499  9.625  83.982 0.970   2.083  -0.626 C2   AD4 8   
AD4 O1   O1   O 0 1 N N N -4.964  8.277  83.692 2.418   2.025  -0.475 O1   AD4 9   
AD4 C13  C13  C 0 1 N N N -5.522  8.149  82.389 3.275   2.988  -0.902 C13  AD4 10  
AD4 O2   O2   O 0 1 N N N -6.216  8.985  81.808 4.382   2.686  -1.341 O2   AD4 11  
AD4 C14  C14  C 0 1 N N N -5.119  6.778  81.780 2.782   4.419  -0.841 C14  AD4 12  
AD4 C15  C15  C 0 1 N N N -4.270  6.835  80.486 3.807   5.396  -0.254 C15  AD4 13  
AD4 C16  C16  C 0 1 N N N -4.994  6.683  79.112 4.328   6.469  -1.222 C16  AD4 14  
AD4 C17  C17  C 0 1 N N N -4.574  7.759  78.055 5.841   6.495  -1.469 C17  AD4 15  
AD4 C18  C18  C 0 1 N N N -3.548  7.239  77.004 6.331   5.579  -2.596 C18  AD4 16  
AD4 C19  C19  C 0 1 N N N -4.127  6.839  75.646 7.205   6.222  -3.671 C19  AD4 17  
AD4 C20  C20  C 0 1 N N N -3.753  5.376  75.364 8.583   5.592  -3.791 C20  AD4 18  
AD4 C3   C3   C 0 1 N N S -3.010  9.581  83.708 0.321   1.353  0.557  C3   AD4 19  
AD4 O3   O3   O 0 1 N N N -2.912  10.732 82.721 -0.908  2.020  0.901  O3   AD4 20  
AD4 C21  C21  C 0 1 N N N -2.141  10.622 81.624 -0.845  3.085  1.742  C21  AD4 21  
AD4 O4   O4   O 0 1 N N N -1.228  9.684  81.410 0.157   3.588  2.226  O4   AD4 22  
AD4 C22  C22  C 0 1 N N N -2.396  11.743 80.535 -2.225  3.555  2.005  C22  AD4 23  
AD4 C23  C23  C 0 1 N N N -2.502  11.099 79.199 -3.091  3.837  0.815  C23  AD4 24  
AD4 C24  C24  C 0 1 N N N -2.525  13.074 80.589 -2.642  3.749  3.269  C24  AD4 25  
AD4 C25  C25  C 0 1 N N N -2.471  14.025 81.752 -1.903  3.471  4.539  C25  AD4 26  
AD4 C4   C4   C 0 1 N N N -2.391  9.880  85.057 0.000   0.000  0.000  C4   AD4 27  
AD4 C26  C26  C 0 1 N N N -0.892  9.894  85.139 -0.489  -1.072 0.917  C26  AD4 28  
AD4 C5   C5   C 0 1 N N N -3.330  10.107 86.050 0.166   -0.059 -1.333 C5   AD4 29  
AD4 C6   C6   C 0 1 N N S -3.103  10.447 87.590 -0.172  -1.244 -2.177 C6   AD4 30  
AD4 O5   O5   O 0 1 N N N -2.394  9.397  88.287 0.589   -2.408 -1.811 O5   AD4 31  
AD4 C12  C12  C 0 1 N N N -2.246  9.821  89.570 0.512   -3.314 -2.841 C12  AD4 32  
AD4 O12  O12  O 0 1 N N N -1.393  9.416  90.361 0.903   -4.469 -2.774 O12  AD4 33  
AD4 C31  C31  C 0 1 N N N -4.941  12.637 85.103 -1.736  2.251  -2.233 C31  AD4 34  
AD4 O9   O9   O 0 1 N N N -6.810  11.373 84.745 0.295   3.297  -3.113 O9   AD4 35  
AD4 C32  C32  C 0 1 N N N -7.897  10.618 84.551 0.587   3.782  -4.350 C32  AD4 36  
AD4 O10  O10  O 0 1 N N N -7.891  9.434  84.293 -0.017  3.568  -5.391 O10  AD4 37  
AD4 C33  C33  C 0 1 N N N -9.104  11.434 84.696 1.803   4.655  -4.259 C33  AD4 38  
AD4 O7   O7   O 0 1 N N N -4.570  13.166 88.297 -2.256  -0.323 -3.860 O7   AD4 39  
AD4 C27  C27  C 0 1 N N N -4.804  14.166 89.288 -3.068  -1.258 -4.421 C27  AD4 40  
AD4 O8   O8   O 0 1 N N N -5.579  14.123 90.255 -3.043  -1.616 -5.593 O8   AD4 41  
AD4 C28  C28  C 0 1 N N N -3.925  15.352 88.979 -4.091  -1.777 -3.430 C28  AD4 42  
AD4 C29  C29  C 0 1 N N N -3.504  16.062 90.276 -4.688  -3.150 -3.758 C29  AD4 43  
AD4 C30  C30  C 0 1 N N N -1.973  15.992 90.344 -5.106  -3.917 -2.500 C30  AD4 44  
AD4 O6   O6   O 0 1 N N N -5.016  9.449  88.723 1.400   -0.806 -3.966 O6   AD4 45  
AD4 O11  O11  O 0 1 N N N -2.436  12.086 89.971 -1.498  -3.043 -4.033 O11  AD4 46  
AD4 C57  C57  C 0 1 N N N 8.006   23.561 84.896 -9.687  -3.465 -5.048 C57  AD4 47  
AD4 C56  C56  C 0 1 N N N 7.174   22.686 83.946 -9.927  -2.727 -3.724 C56  AD4 48  
AD4 C55  C55  C 0 1 N N N 8.003   21.434 83.570 -9.513  -1.262 -3.892 C55  AD4 49  
AD4 C54  C54  C 0 1 N N N 6.827   23.506 82.679 -11.403 -2.867 -3.341 C54  AD4 50  
AD4 O2T  O2T  O 0 1 N N N 5.960   22.300 84.675 -9.069  -3.397 -2.759 O2T  AD4 51  
AD4 C53  C53  C 0 1 N N N 5.056   21.544 83.966 -9.018  -3.023 -1.448 C53  AD4 52  
AD4 O1T  O1T  O 0 1 N N N 5.431   20.875 83.006 -9.677  -2.123 -0.941 O1T  AD4 53  
AD4 N1T  N1T  N 0 1 N N N 3.815   21.560 84.356 -8.103  -3.812 -0.783 N1T  AD4 54  
AD4 C52  C52  C 0 1 N N N 3.235   20.414 85.027 -7.791  -3.675 0.629  C52  AD4 55  
AD4 C51  C51  C 0 1 N N N 2.095   20.903 85.899 -7.607  -5.031 1.311  C51  AD4 56  
AD4 C50  C50  C 0 1 N N N 2.373   20.585 87.361 -6.340  -5.096 2.169  C50  AD4 57  
AD4 C49  C49  C 0 1 N N N 1.077   20.365 88.135 -5.385  -6.224 1.762  C49  AD4 58  
AD4 C48  C48  C 0 1 N N N 0.754   18.869 88.242 -3.983  -5.783 1.326  C48  AD4 59  
AD4 C47  C47  C 0 1 N N N 0.438   18.463 89.692 -3.606  -6.259 -0.077 C47  AD4 60  
AD4 C46  C46  C 0 1 N N N -1.075  18.322 89.931 -3.372  -5.082 -1.027 C46  AD4 61  
AD4 C45  C45  C 0 1 N N N -1.384  17.253 90.989 -4.286  -5.183 -2.248 C45  AD4 62  
AD4 H341 1H34 H 0 0 N N N -3.395  10.882 92.136 0.309   -4.149 -5.553 H341 AD4 63  
AD4 H342 2H34 H 0 0 N N N -4.597  9.773  91.301 1.598   -2.963 -5.348 H342 AD4 64  
AD4 H343 3H34 H 0 0 N N N -4.932  11.440 91.300 0.096   -2.531 -6.200 H343 AD4 65  
AD4 H8   H8   H 0 1 N N N -5.969  11.924 89.237 -0.913  -0.415 -5.446 H8   AD4 66  
AD4 H9C1 1H9C H 0 0 N N N -6.781  12.694 86.991 -1.176  1.888  -4.879 H9C1 AD4 67  
AD4 H9C2 2H9C H 0 0 N N N -7.024  11.016 87.355 0.488   1.423  -4.784 H9C2 AD4 68  
AD4 H1   H1   H 0 1 N N N -5.271  9.150  85.992 1.564   1.112  -2.453 H1   AD4 69  
AD4 H2   H2   H 0 1 N N N -4.997  10.362 83.310 0.653   3.126  -0.709 H2   AD4 70  
AD4 H141 1H14 H 0 0 N N N -6.029  6.157  81.609 2.559   4.728  -1.869 H141 AD4 71  
AD4 H142 2H14 H 0 0 N N N -4.597  6.161  82.548 1.864   4.482  -0.258 H142 AD4 72  
AD4 H151 1H15 H 0 0 N N N -3.457  6.075  80.553 3.359   5.907  0.608  H151 AD4 73  
AD4 H152 2H15 H 0 0 N N N -3.680  7.781  80.482 4.646   4.817  0.143  H152 AD4 74  
AD4 H161 1H16 H 0 0 N N N -6.101  6.678  79.249 3.998   7.452  -0.866 H161 AD4 75  
AD4 H162 2H16 H 0 0 N N N -4.852  5.655  78.704 3.834   6.327  -2.191 H162 AD4 76  
AD4 H171 1H17 H 0 0 N N N -4.190  8.676  78.559 6.216   7.511  -1.607 H171 AD4 77  
AD4 H172 2H17 H 0 0 N N N -5.472  8.186  77.550 6.321   6.132  -0.549 H172 AD4 78  
AD4 H181 1H18 H 0 0 N N N -2.964  6.391  77.432 5.463   5.118  -3.082 H181 AD4 79  
AD4 H182 2H18 H 0 0 N N N -2.736  7.990  76.863 6.895   4.754  -2.141 H182 AD4 80  
AD4 H191 1H19 H 0 0 N N N -3.809  7.526  74.827 7.297   7.299  -3.497 H191 AD4 81  
AD4 H192 2H19 H 0 0 N N N -5.225  7.019  75.580 6.693   6.115  -4.636 H192 AD4 82  
AD4 H201 1H20 H 0 0 N N N -4.175  5.084  74.374 8.509   4.513  -3.957 H201 AD4 83  
AD4 H202 2H20 H 0 0 N N N -4.071  4.689  76.183 9.124   6.029  -4.637 H202 AD4 84  
AD4 H203 3H20 H 0 0 N N N -2.655  5.196  75.429 9.182   5.762  -2.893 H203 AD4 85  
AD4 H3   H3   H 0 1 N N N -2.674  8.608  83.279 1.004   1.280  1.411  H3   AD4 86  
AD4 H231 1H23 H 0 0 N N N -2.682  11.888 78.432 -3.402  2.904  0.335  H231 AD4 87  
AD4 H232 2H23 H 0 0 N N N -3.276  10.297 79.173 -2.550  4.441  0.079  H232 AD4 88  
AD4 H233 3H23 H 0 0 N N N -1.615  10.467 78.960 -3.996  4.389  1.089  H233 AD4 89  
AD4 H24  H24  H 0 1 N N N -2.701  13.556 79.613 -3.652  4.128  3.417  H24  AD4 90  
AD4 H251 1H25 H 0 0 N N N -2.579  15.134 81.797 -1.635  4.412  5.031  H251 AD4 91  
AD4 H252 2H25 H 0 0 N N N -1.493  13.815 82.245 -2.548  2.904  5.218  H252 AD4 92  
AD4 H253 3H25 H 0 0 N N N -3.230  13.637 82.470 -0.996  2.882  4.395  H253 AD4 93  
AD4 H261 1H26 H 0 0 N N N -0.136  9.711  84.340 -0.708  -2.009 0.400  H261 AD4 94  
AD4 H262 2H26 H 0 0 N N N -0.636  9.177  85.953 -1.410  -0.758 1.416  H262 AD4 95  
AD4 H263 3H26 H 0 0 N N N -0.631  10.890 85.566 0.265   -1.284 1.682  H263 AD4 96  
AD4 H6   H6   H 0 1 N N N -2.442  11.345 87.619 -1.220  -1.491 -1.955 H6   AD4 97  
AD4 H311 1H31 H 0 0 N N N -4.541  12.361 84.099 -1.677  3.048  -1.486 H311 AD4 98  
AD4 H312 2H31 H 0 0 N N N -4.167  13.056 85.787 -2.141  1.361  -1.754 H312 AD4 99  
AD4 H313 3H31 H 0 0 N N N -5.606  13.531 85.084 -2.475  2.579  -2.971 H313 AD4 100 
AD4 H331 1H33 H 0 0 N N N -10.010 10.805 84.534 1.611   5.487  -3.578 H331 AD4 101 
AD4 H332 2H33 H 0 0 N N N -9.089  12.326 84.027 2.033   5.061  -5.248 H332 AD4 102 
AD4 H333 3H33 H 0 0 N N N -9.134  11.967 85.675 2.657   4.065  -3.916 H333 AD4 103 
AD4 H281 1H28 H 0 0 N N N -4.412  16.053 88.262 -3.645  -1.760 -2.430 H281 AD4 104 
AD4 H282 2H28 H 0 0 N N N -3.044  15.065 88.359 -4.913  -1.050 -3.439 H282 AD4 105 
AD4 H291 1H29 H 0 0 N N N -4.003  15.650 91.184 -5.577  -2.995 -4.380 H291 AD4 106 
AD4 H292 2H29 H 0 0 N N N -3.900  17.101 90.356 -3.983  -3.744 -4.349 H292 AD4 107 
AD4 H301 1H30 H 0 0 N N N -1.528  15.800 89.340 -4.986  -3.276 -1.625 H301 AD4 108 
AD4 H302 2H30 H 0 0 N N N -1.629  15.068 90.864 -6.171  -4.170 -2.556 H302 AD4 109 
AD4 HA   HA   H 0 1 N N N -5.582  9.335  87.969 1.489   -0.691 -4.928 HA   AD4 110 
AD4 H11  H11  H 0 1 N N N -1.977  12.177 89.145 -1.545  -3.995 -4.226 H11  AD4 111 
AD4 H571 1H57 H 0 0 N N N 7.409   24.463 85.167 -9.916  -4.532 -4.948 H571 AD4 112 
AD4 H572 2H57 H 0 0 N N N 9.004   23.822 84.472 -10.296 -3.054 -5.860 H572 AD4 113 
AD4 H573 3H57 H 0 0 N N N 8.361   23.000 85.792 -8.634  -3.401 -5.341 H573 AD4 114 
AD4 H551 1H55 H 0 0 N N N 7.399   20.799 82.881 -9.714  -0.676 -2.989 H551 AD4 115 
AD4 H552 2H55 H 0 0 N N N 8.358   20.873 84.466 -8.437  -1.181 -4.084 H552 AD4 116 
AD4 H553 3H55 H 0 0 N N N 9.001   21.695 83.146 -10.051 -0.787 -4.720 H553 AD4 117 
AD4 H541 1H54 H 0 0 N N N 6.223   22.871 81.990 -11.653 -3.913 -3.133 H541 AD4 118 
AD4 H542 2H54 H 0 0 N N N 7.733   23.927 82.184 -12.058 -2.504 -4.141 H542 AD4 119 
AD4 H543 3H54 H 0 0 N N N 6.320   24.469 82.922 -11.646 -2.300 -2.437 H543 AD4 120 
AD4 H1T  H1T  H 0 1 N N N 3.244   22.388 84.188 -7.615  -4.528 -1.312 H1T  AD4 121 
AD4 H521 1H52 H 0 0 N N N 3.989   19.822 85.597 -6.899  -3.051 0.753  H521 AD4 122 
AD4 H522 2H52 H 0 0 N N N 2.921   19.614 84.317 -8.638  -3.150 1.083  H522 AD4 123 
AD4 H511 1H51 H 0 0 N N N 1.112   20.496 85.565 -8.477  -5.219 1.953  H511 AD4 124 
AD4 H512 2H51 H 0 0 N N N 1.887   21.987 85.742 -7.591  -5.816 0.548  H512 AD4 125 
AD4 H501 1H50 H 0 0 N N N 3.007   21.369 87.837 -5.808  -4.139 2.139  H501 AD4 126 
AD4 H502 2H50 H 0 0 N N N 3.066   19.718 87.467 -6.626  -5.253 3.216  H502 AD4 127 
AD4 H491 1H49 H 0 0 N N N 0.230   20.940 87.693 -5.289  -6.915 2.609  H491 AD4 128 
AD4 H492 2H49 H 0 0 N N N 1.107   20.854 89.137 -5.838  -6.798 0.945  H492 AD4 129 
AD4 H481 1H48 H 0 0 N N N 1.571   18.243 87.812 -3.944  -4.687 1.357  H481 AD4 130 
AD4 H482 2H48 H 0 0 N N N -0.069  18.579 87.548 -3.240  -6.137 2.050  H482 AD4 131 
AD4 H471 1H47 H 0 0 N N N 0.899   19.170 90.421 -4.400  -6.902 -0.476 H471 AD4 132 
AD4 H472 2H47 H 0 0 N N N 0.982   17.534 89.981 -2.692  -6.862 -0.033 H472 AD4 133 
AD4 H461 1H46 H 0 0 N N N -1.538  19.301 90.195 -2.324  -5.077 -1.352 H461 AD4 134 
AD4 H462 2H46 H 0 0 N N N -1.620  18.122 88.979 -3.554  -4.141 -0.494 H462 AD4 135 
AD4 H451 1H45 H 0 0 N N N -0.487  17.017 91.608 -3.672  -5.367 -3.138 H451 AD4 136 
AD4 H452 2H45 H 0 0 N N N -2.046  17.650 91.793 -4.956  -6.045 -2.144 H452 AD4 137 
# 
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 
AD4 C34 C11  SING N N 1   
AD4 C34 H341 SING N N 2   
AD4 C34 H342 SING N N 3   
AD4 C34 H343 SING N N 4   
AD4 C11 C7   SING N N 5   
AD4 C11 C12  SING N N 6   
AD4 C11 O11  SING N N 7   
AD4 C7  C8   SING N N 8   
AD4 C7  C6   SING N N 9   
AD4 C7  O6   SING N N 10  
AD4 C8  C9   SING N N 11  
AD4 C8  O7   SING N N 12  
AD4 C8  H8   SING N N 13  
AD4 C9  C10  SING N N 14  
AD4 C9  H9C1 SING N N 15  
AD4 C9  H9C2 SING N N 16  
AD4 C10 C1   SING N N 17  
AD4 C10 C31  SING N N 18  
AD4 C10 O9   SING N N 19  
AD4 C1  C2   SING N N 20  
AD4 C1  C5   SING N N 21  
AD4 C1  H1   SING N N 22  
AD4 C2  O1   SING N N 23  
AD4 C2  C3   SING N N 24  
AD4 C2  H2   SING N N 25  
AD4 O1  C13  SING N N 26  
AD4 C13 O2   DOUB N N 27  
AD4 C13 C14  SING N N 28  
AD4 C14 C15  SING N N 29  
AD4 C14 H141 SING N N 30  
AD4 C14 H142 SING N N 31  
AD4 C15 C16  SING N N 32  
AD4 C15 H151 SING N N 33  
AD4 C15 H152 SING N N 34  
AD4 C16 C17  SING N N 35  
AD4 C16 H161 SING N N 36  
AD4 C16 H162 SING N N 37  
AD4 C17 C18  SING N N 38  
AD4 C17 H171 SING N N 39  
AD4 C17 H172 SING N N 40  
AD4 C18 C19  SING N N 41  
AD4 C18 H181 SING N N 42  
AD4 C18 H182 SING N N 43  
AD4 C19 C20  SING N N 44  
AD4 C19 H191 SING N N 45  
AD4 C19 H192 SING N N 46  
AD4 C20 H201 SING N N 47  
AD4 C20 H202 SING N N 48  
AD4 C20 H203 SING N N 49  
AD4 C3  O3   SING N N 50  
AD4 C3  C4   SING N N 51  
AD4 C3  H3   SING N N 52  
AD4 O3  C21  SING N N 53  
AD4 C21 O4   DOUB N N 54  
AD4 C21 C22  SING N N 55  
AD4 C22 C23  SING N N 56  
AD4 C22 C24  DOUB N Z 57  
AD4 C23 H231 SING N N 58  
AD4 C23 H232 SING N N 59  
AD4 C23 H233 SING N N 60  
AD4 C24 C25  SING N N 61  
AD4 C24 H24  SING N N 62  
AD4 C25 H251 SING N N 63  
AD4 C25 H252 SING N N 64  
AD4 C25 H253 SING N N 65  
AD4 C4  C26  SING N N 66  
AD4 C4  C5   DOUB N N 67  
AD4 C26 H261 SING N N 68  
AD4 C26 H262 SING N N 69  
AD4 C26 H263 SING N N 70  
AD4 C5  C6   SING N N 71  
AD4 C6  O5   SING N N 72  
AD4 C6  H6   SING N N 73  
AD4 O5  C12  SING N N 74  
AD4 C12 O12  DOUB N N 75  
AD4 C31 H311 SING N N 76  
AD4 C31 H312 SING N N 77  
AD4 C31 H313 SING N N 78  
AD4 O9  C32  SING N N 79  
AD4 C32 O10  DOUB N N 80  
AD4 C32 C33  SING N N 81  
AD4 C33 H331 SING N N 82  
AD4 C33 H332 SING N N 83  
AD4 C33 H333 SING N N 84  
AD4 O7  C27  SING N N 85  
AD4 C27 O8   DOUB N N 86  
AD4 C27 C28  SING N N 87  
AD4 C28 C29  SING N N 88  
AD4 C28 H281 SING N N 89  
AD4 C28 H282 SING N N 90  
AD4 C29 C30  SING N N 91  
AD4 C29 H291 SING N N 92  
AD4 C29 H292 SING N N 93  
AD4 C30 C45  SING N N 94  
AD4 C30 H301 SING N N 95  
AD4 C30 H302 SING N N 96  
AD4 O6  HA   SING N N 97  
AD4 O11 H11  SING N N 98  
AD4 C57 C56  SING N N 99  
AD4 C57 H571 SING N N 100 
AD4 C57 H572 SING N N 101 
AD4 C57 H573 SING N N 102 
AD4 C56 C55  SING N N 103 
AD4 C56 C54  SING N N 104 
AD4 C56 O2T  SING N N 105 
AD4 C55 H551 SING N N 106 
AD4 C55 H552 SING N N 107 
AD4 C55 H553 SING N N 108 
AD4 C54 H541 SING N N 109 
AD4 C54 H542 SING N N 110 
AD4 C54 H543 SING N N 111 
AD4 O2T C53  SING N N 112 
AD4 C53 O1T  DOUB N N 113 
AD4 C53 N1T  SING N N 114 
AD4 N1T C52  SING N N 115 
AD4 N1T H1T  SING N N 116 
AD4 C52 C51  SING N N 117 
AD4 C52 H521 SING N N 118 
AD4 C52 H522 SING N N 119 
AD4 C51 C50  SING N N 120 
AD4 C51 H511 SING N N 121 
AD4 C51 H512 SING N N 122 
AD4 C50 C49  SING N N 123 
AD4 C50 H501 SING N N 124 
AD4 C50 H502 SING N N 125 
AD4 C49 C48  SING N N 126 
AD4 C49 H491 SING N N 127 
AD4 C49 H492 SING N N 128 
AD4 C48 C47  SING N N 129 
AD4 C48 H481 SING N N 130 
AD4 C48 H482 SING N N 131 
AD4 C47 C46  SING N N 132 
AD4 C47 H471 SING N N 133 
AD4 C47 H472 SING N N 134 
AD4 C46 C45  SING N N 135 
AD4 C46 H461 SING N N 136 
AD4 C46 H462 SING N N 137 
AD4 C45 H451 SING N N 138 
AD4 C45 H452 SING N N 139 
# 
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 
AD4 SMILES           ACDLabs              10.04 O=C(OC(C)(C)C)NCCCCCCCCCCCC(=O)OC2CC(OC(=O)C)(C1C(=C(C(OC(=O)\C(=C/C)C)C1OC(=O)CCCCCCC)C)C3OC(=O)C(O)(C)C23O)C 
AD4 InChI            InChI                1.02b 
;InChI=1/C47H75NO14/c1-11-13-14-20-23-27-35(51)58-39-37-36(31(4)38(39)59-41(52)30(3)12-2)40-47(56,46(10,55)42(53)60-40)33(29-45(37,9)61-32(5)49)57-34(50)26-24-21-18-16-15-17-19-22-25-28-48-43(54)62-44(6,7)8/h12,33,37-40,55-56H,11,13-29H2,1-10H3,(H,48,54)/b30-12-/t33-,37+,38-,39-,40-,45-,46+,47+/m0/s1/f/h48H
;
AD4 InChIKey         InChI                1.02b IBTNJSDBPZIGKM-OIRQSCMDDA 
AD4 SMILES_CANONICAL CACTVS               3.341 CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)C 
AD4 SMILES           CACTVS               3.341 CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)C 
AD4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)([C@](C(=O)O3)(C)O)O 
AD4 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)(C(C(=O)O3)(C)O)O 
# 
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 
AD4 "SYSTEMATIC NAME" ACDLabs              10.04 
"(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl 12-[(tert-butoxycarbonyl)amino]dodecanoate" 
AD4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate"    
# 
