data_JOS
# 
_chem_comp.id                                    JOS 
_chem_comp.name                                  
;(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,14Z,16R)-4-(ACETYLOXY)-10-HYDROXY-5-METHOXY-9,16-DIMETHYL-2-OXO-7-(2-OXOETHYL)OXACYCLOHEXADECA-12,14-DIEN-6-YL]OXY}-4-(DIMETHYLAMINO)-5-HYDROXY-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL]OXY}-4-HYDROXY-2,4-DIMETHYLTETRAHYDRO-2H-PYRAN-3-YL 3-METHYLBUTANOATE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C42 H69 N O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         JOSAMYCIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-12-12 
_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                        827.995 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JOS 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
JOS C9   C9   C 0 1 N N S 41.550 129.340 121.461 11.715 2.311  1.170  C9   JOS 1   
JOS C10  C10  C 0 1 N N N 40.692 128.922 122.662 12.422 3.029  2.329  C10  JOS 2   
JOS C11  C11  C 0 1 N N N 40.768 129.497 123.830 13.618 2.237  2.799  C11  JOS 3   
JOS C12  C12  C 0 1 N N N 39.904 129.067 124.931 13.690 1.706  4.028  C12  JOS 4   
JOS C13  C13  C 0 1 N N N 39.986 129.614 126.140 14.771 0.878  4.508  C13  JOS 5   
JOS C14  C14  C 0 1 N N N 40.730 129.475 127.455 14.756 0.128  5.624  C14  JOS 6   
JOS C15  C15  C 0 1 N N R 41.929 128.716 128.046 13.624 -0.125 6.598  C15  JOS 7   
JOS C16  C16  C 0 1 N N N 41.412 127.514 128.861 13.597 0.951  7.680  C16  JOS 8   
JOS C1   C1   C 0 1 N N N 43.556 128.904 126.167 11.274 -0.714 6.482  C1   JOS 9   
JOS C2   C2   C 0 1 N N N 44.916 128.336 125.829 10.087 -0.612 5.547  C2   JOS 10  
JOS C3   C3   C 0 1 N N R 45.244 128.551 124.324 9.481  0.795  5.554  C3   JOS 11  
JOS C17  C17  C 0 1 N N N 46.307 130.723 124.470 10.046 3.038  5.070  C17  JOS 12  
JOS C18  C18  C 0 1 N N N 45.152 131.510 123.797 10.995 3.835  5.912  C18  JOS 13  
JOS C4   C4   C 0 1 N N R 45.424 127.188 123.519 8.175  0.926  4.752  C4   JOS 14  
JOS C19  C19  C 0 1 N N N 46.021 125.252 124.637 6.975  0.884  6.772  C19  JOS 15  
JOS C5   C5   C 0 1 N N S 45.587 127.366 121.990 8.147  0.304  3.338  C5   JOS 16  
JOS C6   C6   C 0 1 N N R 44.417 128.120 121.302 9.256  0.732  2.335  C6   JOS 17  
JOS C20  C20  C 0 1 N N N 44.811 128.479 119.836 9.100  -0.099 1.048  C20  JOS 18  
JOS C21  C21  C 0 1 N N N 45.539 129.832 119.693 9.147  -1.573 1.325  C21  JOS 19  
JOS C7   C7   C 0 1 N N N 43.102 127.266 121.308 9.244  2.249  2.020  C7   JOS 20  
JOS C8   C8   C 0 1 N N R 41.958 128.016 120.633 10.242 2.735  0.936  C8   JOS 21  
JOS C22  C22  C 0 1 N N N 40.749 127.033 120.607 10.104 4.255  0.758  C22  JOS 22  
JOS O3   O3   O 0 1 N N N 40.625 130.172 120.744 12.465 2.585  -0.021 O3   JOS 23  
JOS O2   O2   O 0 1 N N N 42.728 128.185 126.972 12.369 -0.165 5.886  O2   JOS 24  
JOS O1   O1   O 0 1 N N N 43.209 129.960 125.669 11.228 -1.214 7.597  O1   JOS 25  
JOS O6   O6   O 0 1 N N N 46.417 129.374 124.271 10.429 1.724  5.050  O6   JOS 26  
JOS O7   O7   O 0 1 N N N 47.143 131.310 125.194 9.076  3.513  4.493  O7   JOS 27  
JOS O5   O5   O 0 1 N N N 46.556 126.466 124.056 7.135  0.280  5.501  O5   JOS 28  
JOS O4   O4   O 0 1 N N N 45.241 130.833 120.338 8.255  -2.375 1.072  O4   JOS 29  
JOS C1A  C1A  C 0 1 N N R 47.008 125.531 120.795 5.892  -0.346 3.132  C1A  JOS 30  
JOS C2A  C2A  C 0 1 N N R 46.725 124.152 120.137 4.768  0.332  3.921  C2A  JOS 31  
JOS C3A  C3A  C 0 1 N N R 48.123 123.644 119.321 3.805  1.134  3.032  C3A  JOS 32  
JOS C4A  C4A  C 0 1 N N S 48.680 124.749 118.425 3.389  0.320  1.796  C4A  JOS 33  
JOS C5A  C5A  C 0 1 N N R 48.827 126.058 119.355 4.546  -0.411 1.099  C5A  JOS 34  
JOS C6A  C6A  C 0 1 N N N 49.390 127.225 118.751 5.356  0.464  0.147  C6A  JOS 35  
JOS C7A  C7A  C 0 1 N N N 47.471 121.263 119.065 4.809  3.170  3.809  C7A  JOS 36  
JOS O1A  O1A  O 0 1 N N N 45.724 126.108 121.357 6.872  0.613  2.753  O1A  JOS 37  
JOS O2A  O2A  O 0 1 N N N 46.283 123.289 121.169 4.012  -0.673 4.601  O2A  JOS 38  
JOS N3A  N3A  N 0 1 N N N 47.973 122.460 118.391 4.416  2.401  2.631  N3A  JOS 39  
JOS O5A  O5A  O 0 1 N N N 47.503 126.437 119.764 5.388  -1.099 2.027  O5A  JOS 40  
JOS C1B  C1B  C 0 1 N N R 50.217 124.686 116.555 1.491  -0.937 1.169  C1B  JOS 41  
JOS C2B  C2B  C 0 1 N N N 51.567 125.464 116.557 1.028  -2.395 1.248  C2B  JOS 42  
JOS C3B  C3B  C 0 1 N N R 52.796 124.576 116.546 0.089  -2.651 2.440  C3B  JOS 43  
JOS C4B  C4B  C 0 1 N N S 52.661 123.589 115.309 -1.022 -1.582 2.455  C4B  JOS 44  
JOS C5B  C5B  C 0 1 N N S 51.385 122.764 115.346 -0.444 -0.164 2.350  C5B  JOS 45  
JOS C6B  C6B  C 0 1 N N N 51.098 121.948 114.095 -1.547 0.885  2.233  C6B  JOS 46  
JOS C7B  C7B  C 0 1 N N N 54.044 125.372 116.376 -0.484 -4.068 2.366  C7B  JOS 47  
JOS O1B  O1B  O 0 1 N N N 49.951 124.148 117.847 2.427  -0.662 2.206  O1B  JOS 48  
JOS O3B  O3B  O 0 1 N N N 52.879 123.798 117.784 0.841  -2.590 3.656  O3B  JOS 49  
JOS O4B  O4B  O 0 1 N N N 53.806 122.544 115.178 -1.805 -1.680 3.640  O4B  JOS 50  
JOS O5B  O5B  O 0 1 N N N 50.254 123.680 115.459 0.378  -0.044 1.185  O5B  JOS 51  
JOS C1C  C1C  C 0 1 N N N 54.867 122.796 114.444 -1.132 -1.487 4.816  C1C  JOS 52  
JOS C2C  C2C  C 0 1 N N N 55.620 121.464 114.293 -1.772 -2.326 5.902  C2C  JOS 53  
JOS C3C  C3C  C 0 1 N N N 56.827 121.674 113.382 -2.829 -1.560 6.713  C3C  JOS 54  
JOS C4C  C4C  C 0 1 N N N 56.519 120.983 111.995 -2.233 -0.314 7.373  C4C  JOS 55  
JOS C5C  C5C  C 0 1 N N N 58.138 121.049 113.944 -3.994 -1.158 5.807  C5C  JOS 56  
JOS O1C  O1C  O 0 1 N N N 55.236 123.844 113.936 -0.149 -0.774 4.964  O1C  JOS 57  
JOS C8A  C8A  C 0 1 N N N 46.999 122.660 117.218 3.492  3.169  1.800  C8A  JOS 58  
JOS H9   H9   H 0 1 N N N 42.497 129.851 121.689 11.766 1.227  1.316  H9   JOS 59  
JOS H101 1H10 H 0 0 N N N 39.652 129.070 122.337 11.730 3.184  3.163  H101 JOS 60  
JOS H102 2H10 H 0 0 N N N 41.081 127.916 122.879 12.778 4.017  2.012  H102 JOS 61  
JOS H11  H11  H 0 1 N N N 41.475 130.298 123.987 14.418 2.069  2.082  H11  JOS 62  
JOS H12  H12  H 0 1 N N N 39.181 128.284 124.756 12.881 1.905  4.719  H12  JOS 63  
JOS H13  H13  H 0 1 N N N 39.287 130.434 126.210 15.682 0.883  3.913  H13  JOS 64  
JOS H14  H14  H 0 1 N N N 40.278 130.103 128.208 15.678 -0.403 5.864  H14  JOS 65  
JOS H15  H15  H 0 1 N N N 42.516 129.401 128.676 13.788 -1.110 7.052  H15  JOS 66  
JOS H161 1H16 H 0 0 N N N 41.289 126.646 128.197 12.685 0.870  8.279  H161 JOS 67  
JOS H162 2H16 H 0 0 N N N 42.135 127.270 129.653 14.458 0.847  8.347  H162 JOS 68  
JOS H163 3H16 H 0 0 N N N 40.443 127.769 129.315 13.627 1.948  7.231  H163 JOS 69  
JOS H21A 1H2  H 0 0 N N N 44.919 127.258 126.047 10.431 -0.914 4.552  H21A JOS 70  
JOS H22  2H2  H 0 1 N N N 45.676 128.853 126.434 9.348  -1.355 5.868  H22  JOS 71  
JOS H3   H3   H 0 1 N N N 44.398 129.044 123.824 9.291  1.074  6.599  H3   JOS 72  
JOS H181 1H18 H 0 0 N N N 44.357 131.696 124.534 12.001 3.783  5.488  H181 JOS 73  
JOS H182 2H18 H 0 0 N N N 45.534 132.470 123.419 10.989 3.456  6.937  H182 JOS 74  
JOS H183 3H18 H 0 0 N N N 44.746 130.922 122.961 10.676 4.881  5.926  H183 JOS 75  
JOS H4   H4   H 0 1 N N N 44.491 126.621 123.653 7.888  1.982  4.675  H4   JOS 76  
JOS H191 1H19 H 0 0 N N N 45.885 124.497 123.849 6.893  0.108  7.537  H191 JOS 77  
JOS H192 2H19 H 0 0 N N N 46.720 124.869 125.395 6.076  1.506  6.771  H192 JOS 78  
JOS H193 3H19 H 0 0 N N N 45.051 125.468 125.108 7.847  1.508  6.981  H193 JOS 79  
JOS H5   H5   H 0 1 N N N 46.491 127.981 121.875 8.167  -0.788 3.439  H5   JOS 80  
JOS H6   H6   H 0 1 N N N 44.224 129.042 121.870 10.226 0.473  2.769  H6   JOS 81  
JOS H201 1H20 H 0 0 N N N 43.889 128.525 119.238 8.145  0.140  0.588  H201 JOS 82  
JOS H202 2H20 H 0 0 N N N 45.510 127.702 119.493 9.905  0.155  0.364  H202 JOS 83  
JOS H21  H21  H 0 1 N N N 46.354 129.902 118.988 10.086 -1.913 1.796  H21  JOS 84  
JOS H71  1H7  H 0 1 N N N 42.822 127.049 122.349 9.420  2.812  2.942  H71  JOS 85  
JOS H72  2H7  H 0 1 N N N 43.286 126.335 120.753 8.235  2.533  1.692  H72  JOS 86  
JOS H8   H8   H 0 1 N N N 42.257 128.340 119.625 9.926  2.302  -0.023 H8   JOS 87  
JOS H221 1H22 H 0 0 N N N 40.442 126.801 121.638 10.606 4.785  1.573  H221 JOS 88  
JOS H222 2H22 H 0 0 N N N 39.909 127.499 120.070 10.554 4.573  -0.188 H222 JOS 89  
JOS H223 3H22 H 0 0 N N N 41.042 126.105 120.095 9.050  4.548  0.754  H223 JOS 90  
JOS HO3  HO3  H 0 1 N N N 39.872 130.356 121.293 12.194 1.917  -0.667 HO3  JOS 91  
JOS H1A  H1A  H 0 1 N N N 47.743 125.409 121.604 6.398  -1.069 3.780  H1A  JOS 92  
JOS H2A  H2A  H 0 1 N N N 45.935 124.176 119.372 5.191  0.983  4.695  H2A  JOS 93  
JOS H3A  H3A  H 0 1 N N N 48.775 123.364 120.161 2.905  1.366  3.615  H3A  JOS 94  
JOS H4A  H4A  H 0 1 N N N 48.068 125.083 117.574 2.863  0.958  1.076  H4A  JOS 95  
JOS H5A  H5A  H 0 1 N N N 49.520 125.758 120.155 4.113  -1.204 0.477  H5A  JOS 96  
JOS H6A1 1H6A H 0 0 N N N 49.535 128.001 119.517 4.851  1.420  -0.021 H6A1 JOS 97  
JOS H6A2 2H6A H 0 0 N N N 50.360 126.972 118.298 6.348  0.667  0.562  H6A2 JOS 98  
JOS H6A3 3H6A H 0 0 N N N 48.709 127.600 117.973 5.482  -0.033 -0.819 H6A3 JOS 99  
JOS H7A1 1H7A H 0 0 N N N 47.345 120.454 118.331 5.371  2.536  4.501  H7A1 JOS 100 
JOS H7A2 2H7A H 0 0 N N N 48.189 120.949 119.837 3.923  3.552  4.323  H7A2 JOS 101 
JOS H7A3 3H7A H 0 0 N N N 46.501 121.486 119.534 5.437  4.015  3.517  H7A3 JOS 102 
JOS HO2A HO2A H 0 0 N N N 46.184 122.409 120.826 3.722  -1.304 3.925  HO2A JOS 103 
JOS H1B  H1B  H 0 1 N N N 49.368 125.354 116.348 2.016  -0.780 0.221  H1B  JOS 104 
JOS H2B1 1H2B H 0 0 N N N 51.602 126.079 117.468 0.492  -2.638 0.322  H2B1 JOS 105 
JOS H2B2 2H2B H 0 0 N N N 51.594 126.058 115.631 1.906  -3.049 1.322  H2B2 JOS 106 
JOS H4B  H4B  H 0 1 N N N 52.683 124.289 114.461 -1.688 -1.758 1.601  H4B  JOS 107 
JOS H5B  H5B  H 0 1 N N N 51.521 122.070 116.189 0.145  0.084  3.242  H5B  JOS 108 
JOS H6B1 1H6B H 0 0 N N N 51.029 122.619 113.226 -1.951 1.130  3.220  H6B1 JOS 109 
JOS H6B2 2H6B H 0 0 N N N 51.911 121.224 113.935 -1.158 1.804  1.783  H6B2 JOS 110 
JOS H6B3 3H6B H 0 0 N N N 50.147 121.410 114.219 -2.365 0.515  1.608  H6B3 JOS 111 
JOS H7B1 1H7B H 0 0 N N N 54.212 125.568 115.307 0.321  -4.804 2.280  H7B1 JOS 112 
JOS H7B2 2H7B H 0 0 N N N 53.945 126.327 116.913 -1.063 -4.296 3.266  H7B2 JOS 113 
JOS H7B3 3H7B H 0 0 N N N 54.896 124.808 116.783 -1.141 -4.173 1.498  H7B3 JOS 114 
JOS HO3B HO3B H 0 0 N N N 52.897 122.871 117.576 1.731  -2.302 3.408  HO3B JOS 115 
JOS H2C1 1H2C H 0 0 N N N 54.951 120.710 113.852 -2.230 -3.210 5.443  H2C1 JOS 116 
JOS H2C2 2H2C H 0 0 N N N 55.957 121.115 115.280 -0.962 -2.660 6.560  H2C2 JOS 117 
JOS H3C  H3C  H 0 1 N N N 56.987 122.759 113.293 -3.225 -2.210 7.503  H3C  JOS 118 
JOS H4C1 1H4C H 0 0 N N N 56.447 121.751 111.210 -1.828 0.377  6.625  H4C1 JOS 119 
JOS H4C2 2H4C H 0 0 N N N 57.329 120.280 111.748 -2.996 0.222  7.947  H4C2 JOS 120 
JOS H4C3 3H4C H 0 0 N N N 55.566 120.437 112.061 -1.425 -0.576 8.063  H4C3 JOS 121 
JOS H5C1 1H5C H 0 0 N N N 58.856 120.902 113.123 -3.660 -0.504 4.994  H5C1 JOS 122 
JOS H5C2 2H5C H 0 0 N N N 58.574 121.725 114.695 -4.463 -2.041 5.361  H5C2 JOS 123 
JOS H5C3 3H5C H 0 0 N N N 57.911 120.079 114.411 -4.764 -0.625 6.376  H5C3 JOS 124 
JOS H8A1 1H8A H 0 0 N N N 45.969 122.708 117.600 2.463  2.859  1.998  H8A1 JOS 125 
JOS H8A2 2H8A H 0 0 N N N 47.240 123.598 116.697 3.711  3.005  0.741  H8A2 JOS 126 
JOS H8A3 3H8A H 0 0 N N N 47.091 121.817 116.517 3.586  4.236  2.016  H8A3 JOS 127 
# 
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 
JOS C9  C8   SING N N 1   
JOS C9  O3   SING N N 2   
JOS C9  C10  SING N N 3   
JOS C9  H9   SING N N 4   
JOS C10 C11  SING N N 5   
JOS C10 H101 SING N N 6   
JOS C10 H102 SING N N 7   
JOS C11 C12  DOUB N E 8   
JOS C11 H11  SING N N 9   
JOS C12 C13  SING N N 10  
JOS C12 H12  SING N N 11  
JOS C13 C14  DOUB N Z 12  
JOS C13 H13  SING N N 13  
JOS C14 C15  SING N N 14  
JOS C14 H14  SING N N 15  
JOS C15 O2   SING N N 16  
JOS C15 C16  SING N N 17  
JOS C15 H15  SING N N 18  
JOS C16 H161 SING N N 19  
JOS C16 H162 SING N N 20  
JOS C16 H163 SING N N 21  
JOS C1  O1   DOUB N N 22  
JOS C1  C2   SING N N 23  
JOS C1  O2   SING N N 24  
JOS C2  C3   SING N N 25  
JOS C2  H21A SING N N 26  
JOS C2  H22  SING N N 27  
JOS C3  C4   SING N N 28  
JOS C3  O6   SING N N 29  
JOS C3  H3   SING N N 30  
JOS C17 C18  SING N N 31  
JOS C17 O6   SING N N 32  
JOS C17 O7   DOUB N N 33  
JOS C18 H181 SING N N 34  
JOS C18 H182 SING N N 35  
JOS C18 H183 SING N N 36  
JOS C4  C5   SING N N 37  
JOS C4  O5   SING N N 38  
JOS C4  H4   SING N N 39  
JOS C19 O5   SING N N 40  
JOS C19 H191 SING N N 41  
JOS C19 H192 SING N N 42  
JOS C19 H193 SING N N 43  
JOS C5  C6   SING N N 44  
JOS C5  O1A  SING N N 45  
JOS C5  H5   SING N N 46  
JOS C6  C20  SING N N 47  
JOS C6  C7   SING N N 48  
JOS C6  H6   SING N N 49  
JOS C20 C21  SING N N 50  
JOS C20 H201 SING N N 51  
JOS C20 H202 SING N N 52  
JOS C21 O4   DOUB N N 53  
JOS C21 H21  SING N N 54  
JOS C7  C8   SING N N 55  
JOS C7  H71  SING N N 56  
JOS C7  H72  SING N N 57  
JOS C8  C22  SING N N 58  
JOS C8  H8   SING N N 59  
JOS C22 H221 SING N N 60  
JOS C22 H222 SING N N 61  
JOS C22 H223 SING N N 62  
JOS O3  HO3  SING N N 63  
JOS C1A O5A  SING N N 64  
JOS C1A C2A  SING N N 65  
JOS C1A O1A  SING N N 66  
JOS C1A H1A  SING N N 67  
JOS C2A C3A  SING N N 68  
JOS C2A O2A  SING N N 69  
JOS C2A H2A  SING N N 70  
JOS C3A N3A  SING N N 71  
JOS C3A C4A  SING N N 72  
JOS C3A H3A  SING N N 73  
JOS C4A O1B  SING N N 74  
JOS C4A C5A  SING N N 75  
JOS C4A H4A  SING N N 76  
JOS C5A C6A  SING N N 77  
JOS C5A O5A  SING N N 78  
JOS C5A H5A  SING N N 79  
JOS C6A H6A1 SING N N 80  
JOS C6A H6A2 SING N N 81  
JOS C6A H6A3 SING N N 82  
JOS C7A N3A  SING N N 83  
JOS C7A H7A1 SING N N 84  
JOS C7A H7A2 SING N N 85  
JOS C7A H7A3 SING N N 86  
JOS O2A HO2A SING N N 87  
JOS N3A C8A  SING N N 88  
JOS C1B O5B  SING N N 89  
JOS C1B C2B  SING N N 90  
JOS C1B O1B  SING N N 91  
JOS C1B H1B  SING N N 92  
JOS C2B C3B  SING N N 93  
JOS C2B H2B1 SING N N 94  
JOS C2B H2B2 SING N N 95  
JOS C3B C4B  SING N N 96  
JOS C3B C7B  SING N N 97  
JOS C3B O3B  SING N N 98  
JOS C4B O4B  SING N N 99  
JOS C4B C5B  SING N N 100 
JOS C4B H4B  SING N N 101 
JOS C5B C6B  SING N N 102 
JOS C5B O5B  SING N N 103 
JOS C5B H5B  SING N N 104 
JOS C6B H6B1 SING N N 105 
JOS C6B H6B2 SING N N 106 
JOS C6B H6B3 SING N N 107 
JOS C7B H7B1 SING N N 108 
JOS C7B H7B2 SING N N 109 
JOS C7B H7B3 SING N N 110 
JOS O3B HO3B SING N N 111 
JOS O4B C1C  SING N N 112 
JOS C1C O1C  DOUB N N 113 
JOS C1C C2C  SING N N 114 
JOS C2C C3C  SING N N 115 
JOS C2C H2C1 SING N N 116 
JOS C2C H2C2 SING N N 117 
JOS C3C C4C  SING N N 118 
JOS C3C C5C  SING N N 119 
JOS C3C H3C  SING N N 120 
JOS C4C H4C1 SING N N 121 
JOS C4C H4C2 SING N N 122 
JOS C4C H4C3 SING N N 123 
JOS C5C H5C1 SING N N 124 
JOS C5C H5C2 SING N N 125 
JOS C5C H5C3 SING N N 126 
JOS C8A H8A1 SING N N 127 
JOS C8A H8A2 SING N N 128 
JOS C8A H8A3 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 
JOS SMILES           ACDLabs              10.04 O=C(OC1C(O)(C)CC(OC1C)OC3C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C=CC=CCC(O)C(C)CC2CC=O)C)C(O)C3N(C)C)C)CC(C)C 
JOS InChI            InChI                1.02b 
;InChI=1/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-15,18,23-27,29-31,34-41,46,49-50H,16-17,19-22H2,1-11H3/b14-12+,15-13-/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
;
JOS InChIKey         InChI                1.02b PDCICSSHRGGICK-BVVLUKMUBK 
JOS SMILES_CANONICAL CACTVS               3.341 CO[C@H]1[C@@H](CC(=O)O[C@H](C)\C=C/C=C/C[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(C)=O 
JOS SMILES           CACTVS               3.341 CO[CH]1[CH](CC(=O)O[CH](C)C=CC=CC[CH](O)[CH](C)C[CH](CC=O)[CH]1O[CH]2O[CH](C)[CH](O[CH]3C[C](C)(O)[CH](OC(=O)CC(C)C)[CH](C)O3)[CH]([CH]2O)N(C)C)OC(C)=O 
JOS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O[C@@H](/C=C\C=C\C[C@@H]1O)C)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O 
JOS SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC(C(C(C(CC(=O)OC(C=CC=CCC1O)C)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=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 
JOS "SYSTEMATIC NAME" ACDLabs              10.04 
;(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,14Z,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-12,14-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-preferred name)
;
JOS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10S,12E,14Z,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-12,14-dien-6-yl]oxy]-4-dimethylamino-5-hydroxy-2-methyl-oxan-3-yl]oxy-4-hydroxy-2,4-dimethyl-oxan-3-yl] 3-methylbutanoate
;
# 
