data_TAO
# 
_chem_comp.id                                    TAO 
_chem_comp.name                                  TROLEANDOMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H67 N O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;(3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12-[(4-O-ACETYL-2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL)OXY]-14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-5,7,8,11,13,15-HEXAMETHYL-4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-03 
_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                        813.968 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TAO 
_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        1OND 
_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 
TAO C53  C53  C 0 1 N N N 44.309 138.077 123.442 5.352  1.030  4.904  C53  TAO 1   
TAO O50  O50  O 0 1 N N N 43.434 137.055 122.851 4.648  -0.212 4.872  O50  TAO 2   
TAO C48  C48  C 0 1 N N S 44.102 135.794 122.279 3.674  -0.109 3.831  C48  TAO 3   
TAO C42  C42  C 0 1 N N N 43.615 134.500 123.075 4.280  -0.598 2.510  C42  TAO 4   
TAO C36  C36  C 0 1 N N R 42.994 133.473 122.155 3.183  -0.636 1.443  C36  TAO 5   
TAO O43  O43  O 0 1 N N N 44.054 133.189 121.285 2.158  -1.547 1.836  O43  TAO 6   
TAO C49  C49  C 0 1 N N S 44.298 134.105 120.231 1.505  -0.995 2.977  C49  TAO 7   
TAO C52  C52  C 0 1 N N N 43.589 133.392 119.004 0.277  -1.842 3.320  C52  TAO 8   
TAO C51  C51  C 0 1 N N S 43.927 135.680 120.637 2.462  -0.983 4.172  C51  TAO 9   
TAO O54  O54  O 0 1 N N N 44.911 136.643 119.994 1.779  -0.446 5.336  O54  TAO 10  
TAO C55  C55  C 0 1 N N N 44.304 137.732 119.263 1.116  -1.269 6.164  C55  TAO 11  
TAO O57  O57  O 0 1 N N N 43.692 138.531 119.873 1.087  -2.456 5.940  O57  TAO 12  
TAO C56  C56  C 0 1 N N N 44.625 138.056 117.793 0.408  -0.711 7.372  C56  TAO 13  
TAO O30  O30  O 0 1 N N N 42.587 132.217 122.763 2.624  0.669  1.290  O30  TAO 14  
TAO C26  C26  C 0 1 N N S 41.369 132.097 123.597 1.928  0.677  0.040  C26  TAO 15  
TAO C31  C31  C 0 1 N N R 40.902 133.555 124.585 2.911  0.976  -1.092 C31  TAO 16  
TAO C27  C27  C 0 1 N N N 39.769 133.793 125.841 2.734  -0.038 -2.193 C27  TAO 17  
TAO O32  O32  O 0 1 N N N 40.018 134.839 126.538 2.704  -1.217 -1.917 O32  TAO 18  
TAO O23  O23  O 0 1 N N N 38.559 133.095 126.379 2.609  0.363  -3.463 O23  TAO 19  
TAO C17  C17  C 0 1 N N R 38.129 131.928 125.844 2.356  -0.592 -4.525 C17  TAO 20  
TAO C22  C22  C 0 1 N N N 37.856 132.174 124.304 3.653  -1.343 -4.851 C22  TAO 21  
TAO C12  C12  C 0 1 N N S 36.793 131.439 126.358 1.875  0.129  -5.783 C12  TAO 22  
TAO C16  C16  C 0 1 N N N 36.757 132.289 127.695 2.450  1.540  -5.838 C16  TAO 23  
TAO C9   C9   C 0 1 N N R 36.907 129.998 127.059 0.353  0.116  -5.876 C9   TAO 24  
TAO O11  O11  O 0 1 N N N 36.475 129.795 128.584 -0.070 -1.270 -5.996 O11  TAO 25  
TAO C15  C15  C 0 1 N N N 37.306 129.911 129.890 -0.046 -1.878 -7.192 C15  TAO 26  
TAO O21  O21  O 0 1 N N N 37.424 128.856 130.588 0.326  -1.274 -8.170 O21  TAO 27  
TAO C20  C20  C 0 1 N N N 37.692 131.216 130.569 -0.486 -3.315 -7.316 C20  TAO 28  
TAO C4   C4   C 0 1 N N R 36.338 128.785 126.119 -0.315 0.789  -4.686 C4   TAO 29  
TAO C2   C2   C 0 1 N N N 37.319 127.628 125.826 -1.658 0.182  -4.386 C2   TAO 30  
TAO O1   O1   O 0 1 N N N 37.072 126.594 126.494 -2.050 -0.806 -4.957 O1   TAO 31  
TAO C3   C3   C 0 1 N N R 38.651 127.618 125.133 -2.583 0.789  -3.355 C3   TAO 32  
TAO O6   O6   O 0 1 N N N 39.436 126.462 125.221 -3.990 0.624  -3.651 O6   TAO 33  
TAO C5   C5   C 0 1 N N N 39.667 127.449 126.244 -3.475 1.949  -3.768 C5   TAO 34  
TAO C7   C7   C 0 1 N N N 39.191 128.707 124.220 -2.214 0.570  -1.893 C7   TAO 35  
TAO C10  C10  C 0 1 N N R 40.309 128.465 123.302 -1.171 1.580  -1.422 C10  TAO 36  
TAO C13  C13  C 0 1 N N N 39.625 128.167 121.903 -1.837 2.930  -1.151 C13  TAO 37  
TAO C14  C14  C 0 1 N N S 41.039 129.689 122.951 -0.530 1.069  -0.128 C14  TAO 38  
TAO O18  O18  O 0 1 N N N 42.024 129.451 121.817 -1.385 1.367  0.980  O18  TAO 39  
TAO C24  C24  C 0 1 N N S 43.532 128.775 121.809 -1.968 0.130  1.396  C24  TAO 40  
TAO O29  O29  O 0 1 N N N 44.181 129.550 120.793 -2.902 -0.308 0.411  O29  TAO 41  
TAO C35  C35  C 0 1 N N R 45.599 129.262 120.617 -3.323 -1.622 0.772  C35  TAO 42  
TAO C41  C41  C 0 1 N N N 46.177 130.303 119.669 -4.178 -2.209 -0.352 C41  TAO 43  
TAO C40  C40  C 0 1 N N N 45.840 127.864 119.994 -4.148 -1.566 2.060  C40  TAO 44  
TAO C34  C34  C 0 1 N N S 45.278 126.778 120.935 -3.274 -1.008 3.189  C34  TAO 45  
TAO N39  N39  N 0 1 N N N 45.478 125.386 120.288 -4.093 -0.806 4.392  N39  TAO 46  
TAO C46  C46  C 0 1 N N N 46.466 125.409 119.225 -5.291 -0.070 3.968  C46  TAO 47  
TAO C47  C47  C 0 1 N N N 46.055 124.406 121.282 -4.545 -2.136 4.823  C47  TAO 48  
TAO C28  C28  C 0 1 N N R 43.715 127.167 121.241 -2.683 0.330  2.734  C28  TAO 49  
TAO O33  O33  O 0 1 N N N 43.144 126.115 122.123 -1.735 0.804  3.726  O33  TAO 50  
TAO C38  C38  C 0 1 N N N 43.597 126.007 123.574 -1.546 2.122  3.897  C38  TAO 51  
TAO O45  O45  O 0 1 N N N 44.809 125.910 123.794 -2.165 2.914  3.226  O45  TAO 52  
TAO C44  C44  C 0 1 N N N 42.650 125.792 124.777 -0.562 2.615  4.927  C44  TAO 53  
TAO C19  C19  C 0 1 N N R 41.468 130.589 124.213 0.827  1.739  0.081  C19  TAO 54  
TAO C25  C25  C 0 1 N N N 42.779 130.231 125.015 0.843  2.424  1.449  C25  TAO 55  
TAO C8   C8   C 0 1 N N N 35.758 129.245 124.755 -0.537 2.277  -5.008 C8   TAO 56  
TAO C37  C37  C 0 1 N N N 40.694 134.790 123.611 4.340  0.902  -0.553 C37  TAO 57  
TAO H531 1H53 H 0 0 N N N 43.824 138.991 123.856 6.109  0.998  5.687  H531 TAO 58  
TAO H532 2H53 H 0 0 N N N 44.945 137.607 124.228 5.832  1.200  3.940  H532 TAO 59  
TAO H533 3H53 H 0 0 N N N 45.083 138.375 122.697 4.651  1.839  5.109  H533 TAO 60  
TAO H48  H48  H 0 1 N N N 45.203 135.871 122.436 3.359  0.928  3.727  H48  TAO 61  
TAO H421 1H42 H 0 0 N N N 44.443 134.057 123.675 5.070  0.083  2.197  H421 TAO 62  
TAO H422 2H42 H 0 0 N N N 42.922 134.771 123.905 4.691  -1.598 2.646  H422 TAO 63  
TAO H36  H36  H 0 1 N N N 42.051 133.884 121.724 3.612  -0.960 0.495  H36  TAO 64  
TAO H49  H49  H 0 1 N N N 45.362 134.296 119.961 1.191  0.024  2.757  H49  TAO 65  
TAO H521 1H52 H 0 0 N N N 43.780 134.112 118.175 -0.342 -1.958 2.431  H521 TAO 66  
TAO H522 2H52 H 0 0 N N N 43.923 132.346 118.807 0.599  -2.823 3.670  H522 TAO 67  
TAO H523 3H52 H 0 0 N N N 42.516 133.131 119.164 -0.298 -1.347 4.102  H523 TAO 68  
TAO H51  H51  H 0 1 N N N 42.897 135.934 120.293 2.796  -1.999 4.382  H51  TAO 69  
TAO H561 1H56 H 0 0 N N N 44.156 138.896 117.229 -0.070 -1.524 7.919  H561 TAO 70  
TAO H562 2H56 H 0 0 N N N 45.730 138.184 117.717 1.130  -0.213 8.018  H562 TAO 71  
TAO H563 3H56 H 0 0 N N N 44.448 137.125 117.204 -0.347 0.005  7.051  H563 TAO 72  
TAO H26  H26  H 0 1 N N N 40.401 132.163 123.046 1.477  -0.305 -0.118 H26  TAO 73  
TAO H31  H31  H 0 1 N N N 41.767 133.365 125.262 2.723  1.976  -1.484 H31  TAO 74  
TAO H17  H17  H 0 1 N N N 38.919 131.184 126.098 1.602  -1.307 -4.196 H17  TAO 75  
TAO H221 1H22 H 0 0 N N N 37.501 131.212 123.863 4.006  -1.863 -3.960 H221 TAO 76  
TAO H222 2H22 H 0 0 N N N 37.153 133.019 124.118 3.464  -2.068 -5.643 H222 TAO 77  
TAO H223 3H22 H 0 0 N N N 38.739 132.595 123.769 4.411  -0.633 -5.182 H223 TAO 78  
TAO H12  H12  H 0 1 N N N 36.008 131.470 125.566 2.261  -0.428 -6.655 H12  TAO 79  
TAO H161 1H16 H 0 0 N N N 35.772 131.928 128.073 3.537  1.492  -5.768 H161 TAO 80  
TAO H162 2H16 H 0 0 N N N 37.629 132.182 128.381 2.167  2.011  -6.780 H162 TAO 81  
TAO H163 3H16 H 0 0 N N N 36.882 133.392 127.592 2.058  2.125  -5.007 H163 TAO 82  
TAO H9   H9   H 0 1 N N N 38.017 129.951 127.149 0.048  0.639  -6.792 H9   TAO 83  
TAO H201 1H20 H 0 0 N N N 38.288 131.299 131.507 -0.398 -3.633 -8.355 H201 TAO 84  
TAO H202 2H20 H 0 0 N N N 38.214 131.833 129.801 0.145  -3.943 -6.689 H202 TAO 85  
TAO H203 3H20 H 0 0 N N N 36.745 131.779 130.740 -1.523 -3.406 -6.995 H203 TAO 86  
TAO H4   H4   H 0 1 N N N 35.525 128.399 126.778 0.316  0.712  -3.802 H4   TAO 87  
TAO H51A 1H5  H 0 0 N N N 40.536 128.017 126.648 -3.781 2.677  -3.018 H51A TAO 88  
TAO H52  2H5  H 0 1 N N N 39.671 127.483 127.358 -3.358 2.357  -4.779 H52  TAO 89  
TAO H71  1H7  H 0 1 N N N 38.338 129.102 123.620 -1.815 -0.441 -1.774 H71  TAO 90  
TAO H72  2H7  H 0 1 N N N 39.456 129.583 124.855 -3.111 0.664  -1.275 H72  TAO 91  
TAO H10  H10  H 0 1 N N N 40.967 127.697 123.771 -0.398 1.698  -2.178 H10  TAO 92  
TAO H131 1H13 H 0 0 N N N 40.474 127.983 121.205 -2.296 3.300  -2.069 H131 TAO 93  
TAO H132 2H13 H 0 0 N N N 38.875 127.342 121.931 -2.604 2.810  -0.386 H132 TAO 94  
TAO H133 3H13 H 0 0 N N N 38.923 128.963 121.562 -1.088 3.643  -0.807 H133 TAO 95  
TAO H14  H14  H 0 1 N N N 40.335 130.415 122.481 -0.393 -0.008 -0.196 H14  TAO 96  
TAO H24  H24  H 0 1 N N N 43.891 128.762 122.864 -1.185 -0.618 1.512  H24  TAO 97  
TAO H35  H35  H 0 1 N N N 46.084 129.285 121.620 -2.449 -2.253 0.929  H35  TAO 98  
TAO H411 1H41 H 0 0 N N N 47.261 130.082 119.534 -3.591 -2.254 -1.269 H411 TAO 99  
TAO H412 2H41 H 0 0 N N N 45.625 130.358 118.701 -4.501 -3.213 -0.077 H412 TAO 100 
TAO H413 3H41 H 0 0 N N N 45.988 131.347 120.009 -5.052 -1.577 -0.512 H413 TAO 101 
TAO H401 1H40 H 0 0 N N N 45.423 127.784 118.962 -5.012 -0.917 1.912  H401 TAO 102 
TAO H402 2H40 H 0 0 N N N 46.913 127.692 119.746 -4.485 -2.570 2.321  H402 TAO 103 
TAO H34  H34  H 0 1 N N N 45.812 126.729 121.912 -2.469 -1.709 3.408  H34  TAO 104 
TAO H461 1H46 H 0 0 N N N 46.610 124.406 118.759 -5.863 0.229  4.847  H461 TAO 105 
TAO H462 2H46 H 0 0 N N N 46.213 126.177 118.457 -4.994 0.816  3.408  H462 TAO 106 
TAO H463 3H46 H 0 0 N N N 47.434 125.828 119.584 -5.907 -0.710 3.336  H463 TAO 107 
TAO H471 1H47 H 0 0 N N N 46.199 123.403 120.816 -5.180 -2.036 5.703  H471 TAO 108 
TAO H472 2H47 H 0 0 N N N 46.998 124.788 121.736 -5.110 -2.606 4.018  H472 TAO 109 
TAO H473 3H47 H 0 0 N N N 45.435 124.344 122.206 -3.680 -2.752 5.068  H473 TAO 110 
TAO H28  H28  H 0 1 N N N 43.122 127.176 120.296 -3.484 1.060  2.616  H28  TAO 111 
TAO H441 1H44 H 0 0 N N N 42.981 125.713 125.838 -0.545 3.704  4.921  H441 TAO 112 
TAO H442 2H44 H 0 0 N N N 41.886 126.603 124.736 -0.860 2.261  5.913  H442 TAO 113 
TAO H443 3H44 H 0 0 N N N 42.050 124.878 124.556 0.431  2.235  4.690  H443 TAO 114 
TAO H19  H19  H 0 1 N N N 40.797 130.405 125.084 1.004  2.481  -0.689 H19  TAO 115 
TAO H251 1H25 H 0 0 N N N 42.846 129.200 125.435 1.840  2.820  1.645  H251 TAO 116 
TAO H252 2H25 H 0 0 N N N 43.672 130.433 124.378 0.121  3.240  1.456  H252 TAO 117 
TAO H253 3H25 H 0 0 N N N 42.933 130.977 125.829 0.582  1.701  2.221  H253 TAO 118 
TAO H81  1H8  H 0 1 N N N 35.370 128.418 124.114 -0.993 2.770  -4.149 H81  TAO 119 
TAO H82  2H8  H 0 1 N N N 34.969 130.018 124.909 0.420  2.747  -5.230 H82  TAO 120 
TAO H83  3H8  H 0 1 N N N 36.511 129.847 124.196 -1.196 2.368  -5.871 H83  TAO 121 
TAO H371 1H37 H 0 0 N N N 40.408 135.682 124.215 5.034  1.259  -1.314 H371 TAO 122 
TAO H372 2H37 H 0 0 N N N 41.585 134.979 122.968 4.426  1.526  0.337  H372 TAO 123 
TAO H373 3H37 H 0 0 N N N 39.960 134.573 122.799 4.580  -0.129 -0.298 H373 TAO 124 
# 
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 
TAO C53 O50  SING N N 1   
TAO C53 H531 SING N N 2   
TAO C53 H532 SING N N 3   
TAO C53 H533 SING N N 4   
TAO O50 C48  SING N N 5   
TAO C48 C42  SING N N 6   
TAO C48 C51  SING N N 7   
TAO C48 H48  SING N N 8   
TAO C42 C36  SING N N 9   
TAO C42 H421 SING N N 10  
TAO C42 H422 SING N N 11  
TAO C36 O43  SING N N 12  
TAO C36 O30  SING N N 13  
TAO C36 H36  SING N N 14  
TAO O43 C49  SING N N 15  
TAO C49 C52  SING N N 16  
TAO C49 C51  SING N N 17  
TAO C49 H49  SING N N 18  
TAO C52 H521 SING N N 19  
TAO C52 H522 SING N N 20  
TAO C52 H523 SING N N 21  
TAO C51 O54  SING N N 22  
TAO C51 H51  SING N N 23  
TAO O54 C55  SING N N 24  
TAO C55 O57  DOUB N N 25  
TAO C55 C56  SING N N 26  
TAO C56 H561 SING N N 27  
TAO C56 H562 SING N N 28  
TAO C56 H563 SING N N 29  
TAO O30 C26  SING N N 30  
TAO C26 C31  SING N N 31  
TAO C26 C19  SING N N 32  
TAO C26 H26  SING N N 33  
TAO C31 C27  SING N N 34  
TAO C31 C37  SING N N 35  
TAO C31 H31  SING N N 36  
TAO C27 O32  DOUB N N 37  
TAO C27 O23  SING N N 38  
TAO O23 C17  SING N N 39  
TAO C17 C22  SING N N 40  
TAO C17 C12  SING N N 41  
TAO C17 H17  SING N N 42  
TAO C22 H221 SING N N 43  
TAO C22 H222 SING N N 44  
TAO C22 H223 SING N N 45  
TAO C12 C16  SING N N 46  
TAO C12 C9   SING N N 47  
TAO C12 H12  SING N N 48  
TAO C16 H161 SING N N 49  
TAO C16 H162 SING N N 50  
TAO C16 H163 SING N N 51  
TAO C9  O11  SING N N 52  
TAO C9  C4   SING N N 53  
TAO C9  H9   SING N N 54  
TAO O11 C15  SING N N 55  
TAO C15 O21  DOUB N N 56  
TAO C15 C20  SING N N 57  
TAO C20 H201 SING N N 58  
TAO C20 H202 SING N N 59  
TAO C20 H203 SING N N 60  
TAO C4  C2   SING N N 61  
TAO C4  C8   SING N N 62  
TAO C4  H4   SING N N 63  
TAO C2  O1   DOUB N N 64  
TAO C2  C3   SING N N 65  
TAO C3  O6   SING N N 66  
TAO C3  C5   SING N N 67  
TAO C3  C7   SING N N 68  
TAO O6  C5   SING N N 69  
TAO C5  H51A SING N N 70  
TAO C5  H52  SING N N 71  
TAO C7  C10  SING N N 72  
TAO C7  H71  SING N N 73  
TAO C7  H72  SING N N 74  
TAO C10 C13  SING N N 75  
TAO C10 C14  SING N N 76  
TAO C10 H10  SING N N 77  
TAO C13 H131 SING N N 78  
TAO C13 H132 SING N N 79  
TAO C13 H133 SING N N 80  
TAO C14 O18  SING N N 81  
TAO C14 C19  SING N N 82  
TAO C14 H14  SING N N 83  
TAO O18 C24  SING N N 84  
TAO C24 O29  SING N N 85  
TAO C24 C28  SING N N 86  
TAO C24 H24  SING N N 87  
TAO O29 C35  SING N N 88  
TAO C35 C41  SING N N 89  
TAO C35 C40  SING N N 90  
TAO C35 H35  SING N N 91  
TAO C41 H411 SING N N 92  
TAO C41 H412 SING N N 93  
TAO C41 H413 SING N N 94  
TAO C40 C34  SING N N 95  
TAO C40 H401 SING N N 96  
TAO C40 H402 SING N N 97  
TAO C34 N39  SING N N 98  
TAO C34 C28  SING N N 99  
TAO C34 H34  SING N N 100 
TAO N39 C46  SING N N 101 
TAO N39 C47  SING N N 102 
TAO C46 H461 SING N N 103 
TAO C46 H462 SING N N 104 
TAO C46 H463 SING N N 105 
TAO C47 H471 SING N N 106 
TAO C47 H472 SING N N 107 
TAO C47 H473 SING N N 108 
TAO C28 O33  SING N N 109 
TAO C28 H28  SING N N 110 
TAO O33 C38  SING N N 111 
TAO C38 O45  DOUB N N 112 
TAO C38 C44  SING N N 113 
TAO C44 H441 SING N N 114 
TAO C44 H442 SING N N 115 
TAO C44 H443 SING N N 116 
TAO C19 C25  SING N N 117 
TAO C19 H19  SING N N 118 
TAO C25 H251 SING N N 119 
TAO C25 H252 SING N N 120 
TAO C25 H253 SING N N 121 
TAO C8  H81  SING N N 122 
TAO C8  H82  SING N N 123 
TAO C8  H83  SING N N 124 
TAO C37 H371 SING N N 125 
TAO C37 H372 SING N N 126 
TAO C37 H373 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 
TAO SMILES           ACDLabs              10.04 O=C(OC4C(N(C)C)CC(OC4OC3C(C(OC1OC(C(OC(=O)C)C(OC)C1)C)C(C(=O)OC(C)C(C)C(OC(=O)C)C(C(=O)C2(OC2)CC3C)C)C)C)C)C 
TAO InChI            InChI                1.02b 
;InChI=1/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20-,21+,22-,23-,24-,25-,26+,30+,31+,32+,33+,34-,35+,36+,37-,40+,41-/m1/s1
;
TAO InChIKey         InChI                1.02b LQCLVBQBTUVCEQ-CLPGKMRCBW 
TAO SMILES_CANONICAL CACTVS               3.341 CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1OC(C)=O)O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C 
TAO SMILES           CACTVS               3.341 CO[CH]1C[CH](O[CH](C)[CH]1OC(C)=O)O[CH]2[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3OC(C)=O)N(C)C)[CH](C)C[C]4(CO4)C(=O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](C)OC(=O)[CH]2C 
TAO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](C[C@@]3(CO3)C(=O)[C@@H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C 
TAO SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C 
# 
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 
TAO "SYSTEMATIC NAME" ACDLabs              10.04 
;(3R,5R,6R,7S,8R,11R,12S,13R,14S,15R)-12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-6-yl acetate
;
TAO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[(2S,3S,4S,6R)-6-[[(3R,5R,6R,7S,8R,11R,12S,13R,14S,15R)-6-acetyloxy-14-[(2S,3R,4S,6R)-3-acetyloxy-4-dimethylamino-6-methyl-oxan-2-yl]oxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadecan-12-yl]oxy]-4-methoxy-2-methyl-oxan-3-yl] ethanoate" 
# 
