data_TXL
# 
_chem_comp.id                                    TXL 
_chem_comp.name                                  TAXOTERE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H53 N O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        807.879 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TXL 
_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        1TUB 
_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 
TXL C1   C1   C 0 1 N N S -79.666 26.795 -23.257 -0.171 -1.893 -1.955 C1   TXL 1   
TXL C2   C2   C 0 1 N N S -80.262 26.226 -24.675 -0.422 -0.682 -2.876 C2   TXL 2   
TXL C3   C3   C 0 1 N N R -79.254 26.243 -25.814 0.694  0.357  -2.809 C3   TXL 3   
TXL C4   C4   C 0 1 N N S -79.972 26.723 -27.208 0.185  1.676  -2.266 C4   TXL 4   
TXL C5   C5   C 0 1 N N R -79.463 26.364 -28.572 0.942  2.964  -2.567 C5   TXL 5   
TXL C6   C6   C 0 1 N N N -78.208 25.610 -28.520 2.181  2.801  -3.429 C6   TXL 6   
TXL C7   C7   C 0 1 N N S -77.485 25.393 -27.080 1.893  1.791  -4.529 C7   TXL 7   
TXL C8   C8   C 0 1 N N S -78.569 25.059 -26.023 1.696  0.399  -3.914 C8   TXL 8   
TXL C9   C9   C 0 1 N N N -77.622 24.561 -24.743 3.061  -0.140 -3.572 C9   TXL 9   
TXL C10  C10  C 0 1 N N R -76.553 25.337 -23.835 3.259  -1.606 -3.237 C10  TXL 10  
TXL C11  C11  C 0 1 N N N -77.197 26.336 -23.218 2.237  -1.923 -2.184 C11  TXL 11  
TXL C12  C12  C 0 1 N N N -76.709 27.471 -23.440 2.416  -1.431 -0.961 C12  TXL 12  
TXL C13  C13  C 0 1 N N S -77.610 28.412 -23.014 1.346  -1.650 0.083  C13  TXL 13  
TXL C14  C14  C 0 1 N N N -79.173 28.115 -23.498 -0.050 -1.487 -0.500 C14  TXL 14  
TXL C15  C15  C 0 1 N N N -78.484 26.091 -22.439 1.011  -2.746 -2.394 C15  TXL 15  
TXL C16  C16  C 0 1 N N N -78.974 24.780 -22.318 1.077  -4.020 -1.534 C16  TXL 16  
TXL C17  C17  C 0 1 N N N -78.127 26.500 -20.910 0.782  -3.216 -3.826 C17  TXL 17  
TXL C18  C18  C 0 1 N N N -75.421 27.879 -24.112 3.675  -0.674 -0.586 C18  TXL 18  
TXL C19  C19  C 0 1 N N N -79.628 24.047 -26.537 1.213  -0.387 -5.124 C19  TXL 19  
TXL C20  C20  C 0 1 N N N -81.405 26.139 -27.830 -0.985 2.256  -3.086 C20  TXL 20  
TXL O1   O1   O 0 1 N N N -80.829 26.830 -22.485 -1.335 -2.734 -2.055 O1   TXL 21  
TXL O2   O2   O 0 1 N N N -81.423 26.931 -25.209 -1.672 -0.062 -2.398 O2   TXL 22  
TXL O3   O3   O 0 1 N N N -80.096 27.978 -27.177 -0.127 1.575  -0.845 O3   TXL 23  
TXL O4   O4   O 0 1 N N N -80.814 25.702 -29.003 -0.214 3.458  -3.242 O4   TXL 24  
TXL O5   O5   O 0 1 N N N -76.474 24.546 -27.080 0.738  2.145  -5.277 O5   TXL 25  
TXL O6   O6   O 0 1 N N N -77.637 23.500 -24.557 4.024  0.616  -3.574 O6   TXL 26  
TXL O7   O7   O 0 1 N N N -75.803 24.654 -22.789 3.254  -2.432 -4.390 O7   TXL 27  
TXL O8   O8   O 0 1 N N N -77.235 29.538 -23.669 1.524  -0.654 1.140  O8   TXL 28  
TXL C21  C21  C 0 1 N N N -76.391 30.322 -22.868 2.331  -0.917 2.180  C21  TXL 29  
TXL O9   O9   O 0 1 N N N -76.077 30.152 -21.671 2.911  -1.975 2.242  O9   TXL 30  
TXL C22  C22  C 0 1 N N R -75.816 31.340 -23.691 2.515  0.108  3.269  C22  TXL 31  
TXL O10  O10  O 0 1 N N N -74.891 32.063 -22.767 3.414  -0.401 4.256  O10  TXL 32  
TXL C23  C23  C 0 1 N N S -76.937 32.064 -24.467 1.163  0.409  3.918  C23  TXL 33  
TXL C24  C24  C 0 1 Y N N -76.224 33.054 -25.270 1.346  1.435  5.007  C24  TXL 34  
TXL C25  C25  C 0 1 Y N N -75.853 34.143 -24.740 0.683  2.645  4.936  C25  TXL 35  
TXL C26  C26  C 0 1 Y N N -75.058 34.978 -25.434 0.851  3.586  5.935  C26  TXL 36  
TXL C27  C27  C 0 1 Y N N -74.638 34.723 -26.685 1.682  3.315  7.006  C27  TXL 37  
TXL C28  C28  C 0 1 Y N N -75.048 33.647 -27.243 2.345  2.104  7.078  C28  TXL 38  
TXL C29  C29  C 0 1 Y N N -75.829 32.809 -26.553 2.173  1.162  6.081  C29  TXL 39  
TXL N1   N1   N 0 1 N N N -77.832 32.501 -23.491 0.611  -0.819 4.493  N1   TXL 40  
TXL C30  C30  C 0 1 N N N -79.221 32.526 -23.868 -0.723 -0.989 4.567  C30  TXL 41  
TXL O11  O11  O 0 1 N N N -79.893 32.048 -24.856 -1.469 -0.123 4.157  O11  TXL 42  
TXL O12  O12  O 0 1 N N N -79.766 33.096 -22.879 -1.229 -2.119 5.095  O12  TXL 43  
TXL C31  C31  C 0 1 N N N -81.302 33.209 -22.954 -2.667 -2.303 5.175  C31  TXL 44  
TXL C32  C32  C 0 1 N N N -81.347 33.860 -21.660 -2.974 -3.660 5.810  C32  TXL 45  
TXL C33  C33  C 0 1 N N N -81.827 33.883 -24.235 -3.277 -1.190 6.030  C33  TXL 46  
TXL C34  C34  C 0 1 N N N -82.050 31.990 -22.876 -3.267 -2.251 3.768  C34  TXL 47  
TXL C35  C35  C 0 1 N N N -82.758 26.511 -25.084 -2.858 -0.480 -2.881 C35  TXL 48  
TXL O13  O13  O 0 1 N N N -83.057 25.542 -24.545 -2.899 -1.366 -3.710 O13  TXL 49  
TXL C36  C36  C 0 1 Y N N -83.766 27.310 -25.690 -4.111 0.140  -2.401 C36  TXL 50  
TXL C37  C37  C 0 1 Y N N -83.399 28.478 -25.976 -5.342 -0.289 -2.900 C37  TXL 51  
TXL C38  C38  C 0 1 Y N N -84.444 29.195 -26.575 -6.507 0.293  -2.448 C38  TXL 52  
TXL C39  C39  C 0 1 Y N N -85.691 28.905 -26.883 -6.458 1.303  -1.503 C39  TXL 53  
TXL C40  C40  C 0 1 Y N N -86.113 27.704 -26.777 -5.241 1.734  -1.005 C40  TXL 54  
TXL C41  C41  C 0 1 Y N N -85.176 26.844 -26.064 -4.068 1.155  -1.444 C41  TXL 55  
TXL C42  C42  C 0 1 N N N -78.907 28.706 -27.332 -0.627 2.635  -0.191 C42  TXL 56  
TXL O14  O14  O 0 1 N N N -77.798 28.340 -27.407 -0.817 3.673  -0.779 O14  TXL 57  
TXL C43  C43  C 0 1 N N N -79.252 29.955 -27.376 -0.950 2.531  1.277  C43  TXL 58  
TXL H2   H2   H 0 1 N N N -80.545 25.192 -24.367 -0.662 -1.027 -3.877 H2   TXL 59  
TXL H3   H3   H 0 1 N N N -78.479 26.977 -25.491 1.295  0.018  -1.946 H3   TXL 60  
TXL H5   H5   H 0 1 N N N -79.087 27.121 -29.298 1.166  3.535  -1.654 H5   TXL 61  
TXL H61  1H6  H 0 1 N N N -78.365 24.615 -28.998 2.446  3.765  -3.871 H61  TXL 62  
TXL H62  2H6  H 0 1 N N N -77.478 26.075 -29.223 3.013  2.459  -2.811 H62  TXL 63  
TXL H7   H7   H 0 1 N N N -76.985 26.352 -26.809 2.752  1.729  -5.203 H7   TXL 64  
TXL H10  H10  H 0 1 N N N -75.772 25.592 -24.589 4.276  -1.722 -2.794 H10  TXL 65  
TXL H13  H13  H 0 1 N N N -77.603 28.447 -21.899 1.458  -2.630 0.546  H13  TXL 66  
TXL H141 1H14 H 0 0 N N N -79.289 28.370 -24.577 -0.383 -0.462 -0.372 H141 TXL 67  
TXL H142 2H14 H 0 0 N N N -79.859 28.864 -23.038 -0.738 -2.117 0.084  H142 TXL 68  
TXL H161 1H16 H 0 0 N N N -78.150 24.289 -21.748 1.016  -3.750 -0.479 H161 TXL 69  
TXL H162 2H16 H 0 0 N N N -79.987 24.690 -21.862 0.244  -4.675 -1.790 H162 TXL 70  
TXL H163 3H16 H 0 0 N N N -79.250 24.284 -23.277 2.017  -4.537 -1.723 H163 TXL 71  
TXL H171 1H17 H 0 0 N N N -77.303 26.009 -20.340 1.724  -3.567 -4.248 H171 TXL 72  
TXL H172 2H17 H 0 0 N N N -77.945 27.599 -20.887 0.056  -4.029 -3.830 H172 TXL 73  
TXL H173 3H17 H 0 0 N N N -79.060 26.403 -20.307 0.403  -2.387 -4.425 H173 TXL 74  
TXL H181 1H18 H 0 0 N N N -74.987 28.887 -24.309 3.622  -0.375 0.460  H181 TXL 75  
TXL H182 2H18 H 0 0 N N N -74.624 27.331 -23.556 4.543  -1.316 -0.736 H182 TXL 76  
TXL H183 3H18 H 0 0 N N N -75.451 27.382 -25.110 3.766  0.212  -1.213 H183 TXL 77  
TXL H191 1H19 H 0 0 N N N -79.076 23.093 -26.705 0.125  -0.338 -5.178 H191 TXL 78  
TXL H192 2H19 H 0 0 N N N -80.509 23.940 -25.862 1.641  0.040  -6.030 H192 TXL 79  
TXL H193 3H19 H 0 0 N N N -80.188 24.403 -27.432 1.526  -1.427 -5.030 H193 TXL 80  
TXL H201 1H20 H 0 0 N N N -81.990 25.408 -27.224 -1.185 1.727  -4.019 H201 TXL 81  
TXL H202 2H20 H 0 0 N N N -82.277 26.830 -27.898 -1.900 2.400  -2.500 H202 TXL 82  
TXL HO1  HO1  H 0 1 N N N -80.483 27.159 -21.663 -2.089 -2.204 -1.761 HO1  TXL 83  
TXL HO5  HO5  H 0 1 N N N -76.051 24.419 -26.238 0.912  3.013  -5.667 HO5  TXL 84  
TXL HO7  HO7  H 0 1 N N N -75.169 25.113 -22.250 3.958  -2.109 -4.968 HO7  TXL 85  
TXL H22  H22  H 0 1 N N N -75.179 31.038 -24.555 2.925  1.022  2.842  H22  TXL 86  
TXL HO0  HO0  H 0 1 N N N -74.508 32.739 -23.313 3.014  -1.208 4.608  HO0  TXL 87  
TXL H23  H23  H 0 1 N N N -77.567 31.489 -25.185 0.477  0.798  3.165  H23  TXL 88  
TXL H25  H25  H 0 1 N N N -76.207 34.355 -23.717 0.033  2.857  4.099  H25  TXL 89  
TXL H26  H26  H 0 1 N N N -74.734 35.917 -24.954 0.333  4.532  5.879  H26  TXL 90  
TXL H27  H27  H 0 1 N N N -73.963 35.390 -27.248 1.814  4.050  7.786  H27  TXL 91  
TXL H28  H28  H 0 1 N N N -74.738 33.448 -28.283 2.995  1.893  7.914  H28  TXL 92  
TXL H29  H29  H 0 1 N N N -76.158 31.885 -27.058 2.691  0.216  6.137  H29  TXL 93  
TXL HN1  HN1  H 0 1 N N N -77.495 32.781 -22.569 1.207  -1.511 4.820  HN1  TXL 94  
TXL H321 1H32 H 0 0 N N N -82.457 33.941 -21.714 -4.054 -3.797 5.870  H321 TXL 95  
TXL H322 2H32 H 0 0 N N N -80.875 33.364 -20.779 -2.540 -4.453 5.201  H322 TXL 96  
TXL H323 3H32 H 0 0 N N N -80.737 34.776 -21.485 -2.547 -3.697 6.812  H323 TXL 97  
TXL H331 1H33 H 0 0 N N N -82.937 33.964 -24.289 -2.850 -1.226 7.032  H331 TXL 98  
TXL H332 2H33 H 0 0 N N N -81.356 34.884 -24.368 -3.058 -0.222 5.577  H332 TXL 99  
TXL H333 3H33 H 0 0 N N N -81.430 33.363 -25.138 -4.356 -1.327 6.089  H333 TXL 100 
TXL H341 1H34 H 0 0 N N N -83.160 32.071 -22.930 -2.833 -3.044 3.159  H341 TXL 101 
TXL H342 2H34 H 0 0 N N N -81.690 31.283 -23.659 -4.346 -2.388 3.828  H342 TXL 102 
TXL H343 3H34 H 0 0 N N N -81.763 31.436 -21.951 -3.048 -1.284 3.315  H343 TXL 103 
TXL H37  H37  H 0 1 N N N -82.371 28.806 -25.748 -5.382 -1.077 -3.638 H37  TXL 104 
TXL H38  H38  H 0 1 N N N -84.235 30.235 -26.875 -7.460 -0.038 -2.833 H38  TXL 105 
TXL H39  H39  H 0 1 N N N -86.392 29.679 -27.235 -7.373 1.757  -1.153 H39  TXL 106 
TXL H40  H40  H 0 1 N N N -87.094 27.457 -27.215 -5.209 2.523  -0.268 H40  TXL 107 
TXL H41  H41  H 0 1 N N N -85.536 25.834 -25.805 -3.119 1.493  -1.054 H41  TXL 108 
TXL H431 1H43 H 0 0 N N N -78.306 30.533 -27.499 -1.343 3.484  1.631  H431 TXL 109 
TXL H432 2H43 H 0 0 N N N -80.014 30.177 -28.159 -1.697 1.751  1.430  H432 TXL 110 
TXL H433 3H43 H 0 0 N N N -79.859 30.278 -26.498 -0.046 2.282  1.831  H433 TXL 111 
# 
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 
TXL C1  C2   SING N N 1   
TXL C1  C14  SING N N 2   
TXL C1  C15  SING N N 3   
TXL C1  O1   SING N N 4   
TXL C2  C3   SING N N 5   
TXL C2  O2   SING N N 6   
TXL C2  H2   SING N N 7   
TXL C3  C4   SING N N 8   
TXL C3  C8   SING N N 9   
TXL C3  H3   SING N N 10  
TXL C4  C5   SING N N 11  
TXL C4  C20  SING N N 12  
TXL C4  O3   SING N N 13  
TXL C5  C6   SING N N 14  
TXL C5  O4   SING N N 15  
TXL C5  H5   SING N N 16  
TXL C6  C7   SING N N 17  
TXL C6  H61  SING N N 18  
TXL C6  H62  SING N N 19  
TXL C7  C8   SING N N 20  
TXL C7  O5   SING N N 21  
TXL C7  H7   SING N N 22  
TXL C8  C9   SING N N 23  
TXL C8  C19  SING N N 24  
TXL C9  C10  SING N N 25  
TXL C9  O6   DOUB N N 26  
TXL C10 C11  SING N N 27  
TXL C10 O7   SING N N 28  
TXL C10 H10  SING N N 29  
TXL C11 C12  DOUB N N 30  
TXL C11 C15  SING N N 31  
TXL C12 C13  SING N N 32  
TXL C12 C18  SING N N 33  
TXL C13 C14  SING N N 34  
TXL C13 O8   SING N N 35  
TXL C13 H13  SING N N 36  
TXL C14 H141 SING N N 37  
TXL C14 H142 SING N N 38  
TXL C15 C16  SING N N 39  
TXL C15 C17  SING N N 40  
TXL C16 H161 SING N N 41  
TXL C16 H162 SING N N 42  
TXL C16 H163 SING N N 43  
TXL C17 H171 SING N N 44  
TXL C17 H172 SING N N 45  
TXL C17 H173 SING N N 46  
TXL C18 H181 SING N N 47  
TXL C18 H182 SING N N 48  
TXL C18 H183 SING N N 49  
TXL C19 H191 SING N N 50  
TXL C19 H192 SING N N 51  
TXL C19 H193 SING N N 52  
TXL C20 O4   SING N N 53  
TXL C20 H201 SING N N 54  
TXL C20 H202 SING N N 55  
TXL O1  HO1  SING N N 56  
TXL O2  C35  SING N N 57  
TXL O3  C42  SING N N 58  
TXL O5  HO5  SING N N 59  
TXL O7  HO7  SING N N 60  
TXL O8  C21  SING N N 61  
TXL C21 O9   DOUB N N 62  
TXL C21 C22  SING N N 63  
TXL C22 O10  SING N N 64  
TXL C22 C23  SING N N 65  
TXL C22 H22  SING N N 66  
TXL O10 HO0  SING N N 67  
TXL C23 C24  SING N N 68  
TXL C23 N1   SING N N 69  
TXL C23 H23  SING N N 70  
TXL C24 C25  SING Y N 71  
TXL C24 C29  DOUB Y N 72  
TXL C25 C26  DOUB Y N 73  
TXL C25 H25  SING N N 74  
TXL C26 C27  SING Y N 75  
TXL C26 H26  SING N N 76  
TXL C27 C28  DOUB Y N 77  
TXL C27 H27  SING N N 78  
TXL C28 C29  SING Y N 79  
TXL C28 H28  SING N N 80  
TXL C29 H29  SING N N 81  
TXL N1  C30  SING N N 82  
TXL N1  HN1  SING N N 83  
TXL C30 O11  DOUB N N 84  
TXL C30 O12  SING N N 85  
TXL O12 C31  SING N N 86  
TXL C31 C32  SING N N 87  
TXL C31 C33  SING N N 88  
TXL C31 C34  SING N N 89  
TXL C32 H321 SING N N 90  
TXL C32 H322 SING N N 91  
TXL C32 H323 SING N N 92  
TXL C33 H331 SING N N 93  
TXL C33 H332 SING N N 94  
TXL C33 H333 SING N N 95  
TXL C34 H341 SING N N 96  
TXL C34 H342 SING N N 97  
TXL C34 H343 SING N N 98  
TXL C35 O13  DOUB N N 99  
TXL C35 C36  SING N N 100 
TXL C36 C37  DOUB Y N 101 
TXL C36 C41  SING Y N 102 
TXL C37 C38  SING Y N 103 
TXL C37 H37  SING N N 104 
TXL C38 C39  DOUB Y N 105 
TXL C38 H38  SING N N 106 
TXL C39 C40  SING Y N 107 
TXL C39 H39  SING N N 108 
TXL C40 C41  DOUB Y N 109 
TXL C40 H40  SING N N 110 
TXL C41 H41  SING N N 111 
TXL C42 O14  DOUB N N 112 
TXL C42 C43  SING N N 113 
TXL C43 H431 SING N N 114 
TXL C43 H432 SING N N 115 
TXL C43 H433 SING N N 116 
# 
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 
TXL SMILES           ACDLabs              10.04 O=C(OC(C)(C)C)NC(c1ccccc1)C(O)C(=O)OC4C(=C3C(O)C(=O)C6(C(C(OC(=O)c2ccccc2)C(O)(C3(C)C)C4)C5(OC(=O)C)C(OC5)CC6O)C)C 
TXL InChI            InChI                1.02b 
;InChI=1/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1/f/h44H
;
TXL InChIKey         InChI                1.02b ZDZOTLJHXYCWBA-ZNTUMJQLDY 
TXL SMILES_CANONICAL CACTVS               3.341 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C 
TXL SMILES           CACTVS               3.341 CC(=O)O[C]12CO[CH]1C[CH](O)[C]3(C)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([CH](O)C3=O)C5(C)C)C 
TXL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)OC(C)(C)C)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O 
TXL SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)OC(C)(C)C)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O 
# 
_pdbx_chem_comp_identifier.comp_id           TXL 
_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        "(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate" 
# 
