data_TA1
# 
_chem_comp.id                                    TA1 
_chem_comp.name                                  TAXOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H51 N O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-07-05 
_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                        853.906 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TA1 
_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        1JFF 
_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 
TA1 O01  O01  O 0 1 N N N -2.186 -18.185 15.843 -1.446 2.756  1.663  O01  TA1 1   
TA1 C01  C01  C 0 1 N N S -0.785 -18.375 15.566 -0.438 1.728  1.715  C01  TA1 2   
TA1 C02  C02  C 0 1 N N S -0.704 -19.024 14.073 -1.020 0.589  2.581  C02  TA1 3   
TA1 O02  O02  O 0 1 N N N -1.358 -17.981 13.251 -2.275 0.211  1.905  O02  TA1 4   
TA1 C03  C03  C 0 1 N N N -2.647 -18.245 12.732 -3.425 0.840  2.217  C03  TA1 5   
TA1 O03  O03  O 0 1 N N N -3.233 -19.288 12.892 -3.428 1.719  3.056  O03  TA1 6   
TA1 C04  C04  C 0 1 Y N N -3.174 -17.145 11.966 -4.682 0.461  1.540  C04  TA1 7   
TA1 C05  C05  C 0 1 Y N N -4.556 -16.845 12.341 -5.875 1.111  1.861  C05  TA1 8   
TA1 C06  C06  C 0 1 Y N N -5.176 -15.715 11.582 -7.045 0.753  1.224  C06  TA1 9   
TA1 C07  C07  C 0 1 Y N N -4.454 -15.008 10.580 -7.038 -0.248 0.270  C07  TA1 10  
TA1 C08  C08  C 0 1 Y N N -3.272 -15.352 10.344 -5.860 -0.896 -0.053 C08  TA1 11  
TA1 C09  C09  C 0 1 Y N N -2.537 -16.396 10.968 -4.681 -0.544 0.571  C09  TA1 12  
TA1 C10  C10  C 0 1 N N R 0.753  -19.320 13.424 -0.107 -0.631 2.658  C10  TA1 13  
TA1 C11  C11  C 0 1 N N S 0.904  -18.857 11.888 -0.707 -1.845 1.997  C11  TA1 14  
TA1 O04  O04  O 0 1 N N N 0.763  -17.385 11.726 -0.542 -1.783 0.543  O04  TA1 15  
TA1 C12  C12  C 0 1 N N N 1.698  -16.502 12.215 -0.894 -2.830 -0.218 C12  TA1 16  
TA1 O05  O05  O 0 1 N N N 2.691  -16.802 12.808 -1.443 -3.783 0.282  O05  TA1 17  
TA1 C13  C13  C 0 1 N N N 1.273  -15.089 11.877 -0.605 -2.818 -1.697 C13  TA1 18  
TA1 C14  C14  C 0 1 N N N -0.087 -19.389 10.819 -2.126 -2.235 2.413  C14  TA1 19  
TA1 O06  O06  O 0 1 N N N 0.971  -19.951 10.008 -1.623 -3.281 3.252  O06  TA1 20  
TA1 C15  C15  C 0 1 N N R 1.967  -19.489 10.945 -0.396 -3.240 2.522  C15  TA1 21  
TA1 C16  C16  C 0 1 N N N 2.846  -20.661 11.495 0.829  -3.293 3.435  C16  TA1 22  
TA1 C17  C17  C 0 1 N N S 2.790  -20.819 13.009 0.653  -2.220 4.503  C17  TA1 23  
TA1 O07  O07  O 0 1 N N N 3.601  -21.957 13.402 -0.584 -2.348 5.187  O07  TA1 24  
TA1 C18  C18  C 0 1 N N S 1.295  -20.908 13.584 0.741  -0.827 3.870  C18  TA1 25  
TA1 C19  C19  C 0 1 N N N 0.485  -21.943 12.746 0.251  0.043  5.016  C19  TA1 26  
TA1 C20  C20  C 0 1 N N N 1.314  -21.568 15.065 2.208  -0.525 3.697  C20  TA1 27  
TA1 O08  O08  O 0 1 N N N 0.778  -22.651 15.234 3.020  -1.439 3.787  O08  TA1 28  
TA1 C21  C21  C 0 1 N N R 1.965  -20.869 16.265 2.695  0.884  3.424  C21  TA1 29  
TA1 O09  O09  O 0 1 N N N 1.774  -21.744 17.458 2.672  1.717  4.599  O09  TA1 30  
TA1 C22  C22  C 0 1 N N N 2.860  -22.359 18.047 3.729  1.740  5.427  C22  TA1 31  
TA1 O10  O10  O 0 1 N N N 3.991  -22.255 17.684 4.700  1.063  5.185  O10  TA1 32  
TA1 C23  C23  C 0 1 N N N 2.420  -23.191 19.220 3.704  2.611  6.656  C23  TA1 33  
TA1 C24  C24  C 0 1 N N N 1.349  -19.484 16.476 1.889  1.358  2.250  C24  TA1 34  
TA1 C25  C25  C 0 1 N N N 2.141  -18.351 16.320 2.141  0.830  1.055  C25  TA1 35  
TA1 C26  C26  C 0 1 N N S 1.403  -16.979 16.391 1.263  1.206  -0.115 C26  TA1 36  
TA1 O11  O11  O 0 1 N N N 2.182  -15.848 15.866 1.408  0.177  -1.145 O11  TA1 37  
TA1 C27  C27  C 0 1 N N N 2.899  -15.138 16.727 2.370  0.289  -2.075 C27  TA1 38  
TA1 O12  O12  O 0 1 N N N 3.002  -15.310 17.902 3.116  1.240  -2.061 O12  TA1 39  
TA1 C28  C28  C 0 1 N N R 3.620  -13.977 15.993 2.519  -0.769 -3.136 C28  TA1 40  
TA1 O13  O13  O 0 1 N N N 4.333  -13.227 16.958 3.604  -0.427 -4.001 O13  TA1 41  
TA1 C29  C29  C 0 1 N N S 2.553  -13.137 15.247 1.227  -0.861 -3.951 C29  TA1 42  
TA1 N01  N01  N 0 1 N N N 1.529  -12.785 16.224 0.957  0.431  -4.585 N01  TA1 43  
TA1 C30  C30  C 0 1 N N N 0.243  -12.531 15.886 -0.313 0.811  -4.825 C30  TA1 44  
TA1 O14  O14  O 0 1 N N N -0.166 -12.558 14.731 -1.234 0.082  -4.515 O14  TA1 45  
TA1 C31  C31  C 0 1 Y N N -0.643 -12.244 17.049 -0.586 2.115  -5.465 C31  TA1 46  
TA1 C32  C32  C 0 1 Y N N -0.453 -11.177 17.925 -1.900 2.512  -5.715 C32  TA1 47  
TA1 C33  C33  C 0 1 Y N N -1.330 -10.964 19.023 -2.148 3.731  -6.312 C33  TA1 48  
TA1 C34  C34  C 0 1 Y N N -2.418 -11.856 19.233 -1.097 4.559  -6.664 C34  TA1 49  
TA1 C35  C35  C 0 1 Y N N -2.614 -12.919 18.368 0.208  4.171  -6.420 C35  TA1 50  
TA1 C36  C36  C 0 1 Y N N -1.756 -13.137 17.285 0.469  2.958  -5.818 C36  TA1 51  
TA1 C37  C37  C 0 1 Y N N 3.189  -11.927 14.530 1.377  -1.920 -5.012 C37  TA1 52  
TA1 C38  C38  C 0 1 Y N N 3.585  -12.088 13.192 0.523  -3.008 -5.029 C38  TA1 53  
TA1 C39  C39  C 0 1 Y N N 4.183  -11.016 12.478 0.661  -3.979 -6.002 C39  TA1 54  
TA1 C40  C40  C 0 1 Y N N 4.378  -9.778  13.115 1.651  -3.863 -6.960 C40  TA1 55  
TA1 C41  C41  C 0 1 Y N N 3.987  -9.614  14.432 2.504  -2.776 -6.944 C41  TA1 56  
TA1 C42  C42  C 0 1 Y N N 3.388  -10.685 15.155 2.364  -1.802 -5.973 C42  TA1 57  
TA1 C43  C43  C 0 1 N N N 0.056  -17.009 15.571 -0.203 1.277  0.287  C43  TA1 58  
TA1 C44  C44  C 0 1 N N N 3.631  -18.329 15.996 3.301  -0.122 0.837  C44  TA1 59  
TA1 C45  C45  C 0 1 N N N -0.221 -19.343 16.788 0.801  2.375  2.311  C45  TA1 60  
TA1 C46  C46  C 0 1 N N N -0.402 -18.690 18.233 1.190  3.610  1.477  C46  TA1 61  
TA1 C47  C47  C 0 1 N N N -1.075 -20.628 16.890 0.473  2.895  3.706  C47  TA1 62  
TA1 H011 1H01 H 0 0 N N N -2.233 -17.806 16.713 -2.231 2.357  1.262  H011 TA1 63  
TA1 H021 1H02 H 0 0 N N N -1.154 -20.043 14.116 -1.335 0.980  3.543  H021 TA1 64  
TA1 H051 1H05 H 0 0 N N N -5.081 -17.417 13.123 -5.882 1.893  2.607  H051 TA1 65  
TA1 H061 1H06 H 0 0 N N N -6.212 -15.388 11.769 -7.969 1.255  1.472  H061 TA1 66  
TA1 HC71 1HC7 H 0 0 N N N -4.821 -14.167 9.967  -7.957 -0.524 -0.225 HC71 TA1 67  
TA1 H081 1H08 H 0 0 N N N -2.859 -14.706 9.550  -5.861 -1.677 -0.798 H081 TA1 68  
TA1 H091 1H09 H 0 0 N N N -1.495 -16.620 10.684 -3.762 -1.051 0.318  H091 TA1 69  
TA1 H101 1H10 H 0 0 N N N 1.412  -18.674 14.050 0.663  -0.382 1.891  H101 TA1 70  
TA1 H131 1H13 H 0 0 N N N 2.030  -14.373 12.273 -0.960 -3.746 -2.144 H131 TA1 71  
TA1 H132 2H13 H 0 0 N N N 1.091  -14.951 10.785 -1.114 -1.973 -2.160 H132 TA1 72  
TA1 H133 3H13 H 0 0 N N N 0.243  -14.858 12.238 0.469  -2.726 -1.856 H133 TA1 73  
TA1 H141 1H14 H 0 0 N N N -0.921 -20.052 11.145 -2.737 -2.608 1.585  H141 TA1 74  
TA1 H142 2H14 H 0 0 N N N -0.801 -18.674 10.347 -2.663 -1.487 3.003  H142 TA1 75  
TA1 H151 1H15 H 0 0 N N N 2.795  -18.812 10.630 -0.346 -3.990 1.730  H151 TA1 76  
TA1 H161 1H16 H 0 0 N N N 2.580  -21.619 10.991 1.728  -3.105 2.851  H161 TA1 77  
TA1 H162 2H16 H 0 0 N N N 3.901  -20.553 11.151 0.893  -4.278 3.900  H162 TA1 78  
TA1 H171 1H17 H 0 0 N N N 3.212  -19.894 13.467 1.471  -2.297 5.227  H171 TA1 79  
TA1 H071 1H07 H 0 0 N N N 3.566  -22.055 14.346 -0.601 -3.235 5.570  H071 TA1 80  
TA1 H191 1H19 H 0 0 N N N 0.843  -22.993 12.851 0.676  1.043  4.920  H191 TA1 81  
TA1 H192 2H19 H 0 0 N N N -0.602 -21.874 12.984 -0.836 0.106  4.985  H192 TA1 82  
TA1 H193 3H19 H 0 0 N N N 0.461  -21.644 11.672 0.563  -0.393 5.964  H193 TA1 83  
TA1 H211 1H21 H 0 0 N N N 3.054  -20.712 16.087 3.767  0.825  3.121  H211 TA1 84  
TA1 H231 1H23 H 0 0 N N N 3.297  -23.687 19.695 4.642  2.499  7.200  H231 TA1 85  
TA1 H232 2H23 H 0 0 N N N 1.832  -22.593 19.955 3.577  3.653  6.361  H232 TA1 86  
TA1 H233 3H23 H 0 0 N N N 1.631  -23.925 18.935 2.874  2.311  7.297  H233 TA1 87  
TA1 H261 1H26 H 0 0 N N N 1.226  -16.825 17.481 1.590  2.147  -0.554 H261 TA1 88  
TA1 H281 1H28 H 0 0 N N N 4.351  -14.341 15.234 2.720  -1.731 -2.664 H281 TA1 89  
TA1 HO11 1HO1 H 0 0 N N N 4.774  -12.516 16.508 3.387  0.427  -4.398 HO11 TA1 90  
TA1 H291 1H29 H 0 0 N N N 2.074  -13.716 14.423 0.400  -1.122 -3.291 H291 TA1 91  
TA1 HN01 1HN0 H 0 0 N N N 1.727  -12.710 17.221 1.692  1.013  -4.833 HN01 TA1 92  
TA1 H321 1H32 H 0 0 N N N 0.397  -10.496 17.748 -2.722 1.867  -5.441 H321 TA1 93  
TA1 H331 1H33 H 0 0 N N N -1.167 -10.113 19.706 -3.165 4.039  -6.506 H331 TA1 94  
TA1 H341 1H34 H 0 0 N N N -3.117 -11.722 20.075 -1.296 5.511  -7.132 H341 TA1 95  
TA1 H351 1H35 H 0 0 N N N -3.463 -13.600 18.543 1.024  4.822  -6.697 H351 TA1 96  
TA1 H361 1H36 H 0 0 N N N -1.954 -13.999 16.627 1.489  2.656  -5.627 H361 TA1 97  
TA1 H381 1H38 H 0 0 N N N 3.425  -13.061 12.699 -0.249 -3.098 -4.280 H381 TA1 98  
TA1 H391 1H39 H 0 0 N N N 4.496  -11.145 11.428 -0.005 -4.829 -6.015 H391 TA1 99  
TA1 H401 1H40 H 0 0 N N N 4.839  -8.931  12.579 1.758  -4.623 -7.720 H401 TA1 100 
TA1 H411 1H41 H 0 0 N N N 4.152  -8.631  14.904 3.278  -2.685 -7.692 H411 TA1 101 
TA1 H421 1H42 H 0 0 N N N 3.076  -10.551 16.204 3.030  -0.952 -5.960 H421 TA1 102 
TA1 H431 1H43 H 0 0 N N N 0.259  -16.699 14.519 -0.675 0.312  0.123  H431 TA1 103 
TA1 H432 2H43 H 0 0 N N N -0.600 -16.175 15.912 -0.704 1.993  -0.380 H432 TA1 104 
TA1 H441 1H44 H 0 0 N N N 4.265  -17.420 15.871 3.335  -0.419 -0.210 H441 TA1 105 
TA1 H442 2H44 H 0 0 N N N 4.129  -18.954 16.772 4.234  0.374  1.104  H442 TA1 106 
TA1 H443 3H44 H 0 0 N N N 3.757  -18.929 15.065 3.169  -1.005 1.461  H443 TA1 107 
TA1 H461 1H46 H 0 0 N N N -0.022 -19.341 19.054 1.204  3.344  0.420  H461 TA1 108 
TA1 H462 2H46 H 0 0 N N N 0.068  -17.680 18.275 0.462  4.404  1.643  H462 TA1 109 
TA1 H463 3H46 H 0 0 N N N -1.464 -18.403 18.410 2.179  3.955  1.779  H463 TA1 110 
TA1 H471 1H47 H 0 0 N N N -0.695 -21.279 17.711 1.398  3.119  4.237  H471 TA1 111 
TA1 H472 2H47 H 0 0 N N N -2.159 -20.398 17.007 -0.127 3.801  3.624  H472 TA1 112 
TA1 H473 3H47 H 0 0 N N N -1.126 -21.172 15.918 -0.085 2.136  4.254  H473 TA1 113 
# 
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 
TA1 O01 C01  SING N N 1   
TA1 O01 H011 SING N N 2   
TA1 C01 C02  SING N N 3   
TA1 C01 C43  SING N N 4   
TA1 C01 C45  SING N N 5   
TA1 C02 O02  SING N N 6   
TA1 C02 C10  SING N N 7   
TA1 C02 H021 SING N N 8   
TA1 O02 C03  SING N N 9   
TA1 C03 O03  DOUB N N 10  
TA1 C03 C04  SING N N 11  
TA1 C04 C05  DOUB Y N 12  
TA1 C04 C09  SING Y N 13  
TA1 C05 C06  SING Y N 14  
TA1 C05 H051 SING N N 15  
TA1 C06 C07  DOUB Y N 16  
TA1 C06 H061 SING N N 17  
TA1 C07 C08  SING Y N 18  
TA1 C07 HC71 SING N N 19  
TA1 C08 C09  DOUB Y N 20  
TA1 C08 H081 SING N N 21  
TA1 C09 H091 SING N N 22  
TA1 C10 C11  SING N N 23  
TA1 C10 C18  SING N N 24  
TA1 C10 H101 SING N N 25  
TA1 C11 O04  SING N N 26  
TA1 C11 C14  SING N N 27  
TA1 C11 C15  SING N N 28  
TA1 O04 C12  SING N N 29  
TA1 C12 O05  DOUB N N 30  
TA1 C12 C13  SING N N 31  
TA1 C13 H131 SING N N 32  
TA1 C13 H132 SING N N 33  
TA1 C13 H133 SING N N 34  
TA1 C14 O06  SING N N 35  
TA1 C14 H141 SING N N 36  
TA1 C14 H142 SING N N 37  
TA1 O06 C15  SING N N 38  
TA1 C15 C16  SING N N 39  
TA1 C15 H151 SING N N 40  
TA1 C16 C17  SING N N 41  
TA1 C16 H161 SING N N 42  
TA1 C16 H162 SING N N 43  
TA1 C17 O07  SING N N 44  
TA1 C17 C18  SING N N 45  
TA1 C17 H171 SING N N 46  
TA1 O07 H071 SING N N 47  
TA1 C18 C19  SING N N 48  
TA1 C18 C20  SING N N 49  
TA1 C19 H191 SING N N 50  
TA1 C19 H192 SING N N 51  
TA1 C19 H193 SING N N 52  
TA1 C20 O08  DOUB N N 53  
TA1 C20 C21  SING N N 54  
TA1 C21 O09  SING N N 55  
TA1 C21 C24  SING N N 56  
TA1 C21 H211 SING N N 57  
TA1 O09 C22  SING N N 58  
TA1 C22 O10  DOUB N N 59  
TA1 C22 C23  SING N N 60  
TA1 C23 H231 SING N N 61  
TA1 C23 H232 SING N N 62  
TA1 C23 H233 SING N N 63  
TA1 C24 C25  DOUB N N 64  
TA1 C24 C45  SING N N 65  
TA1 C25 C26  SING N N 66  
TA1 C25 C44  SING N N 67  
TA1 C26 O11  SING N N 68  
TA1 C26 C43  SING N N 69  
TA1 C26 H261 SING N N 70  
TA1 O11 C27  SING N N 71  
TA1 C27 O12  DOUB N N 72  
TA1 C27 C28  SING N N 73  
TA1 C28 O13  SING N N 74  
TA1 C28 C29  SING N N 75  
TA1 C28 H281 SING N N 76  
TA1 O13 HO11 SING N N 77  
TA1 C29 N01  SING N N 78  
TA1 C29 C37  SING N N 79  
TA1 C29 H291 SING N N 80  
TA1 N01 C30  SING N N 81  
TA1 N01 HN01 SING N N 82  
TA1 C30 O14  DOUB N N 83  
TA1 C30 C31  SING N N 84  
TA1 C31 C32  DOUB Y N 85  
TA1 C31 C36  SING Y N 86  
TA1 C32 C33  SING Y N 87  
TA1 C32 H321 SING N N 88  
TA1 C33 C34  DOUB Y N 89  
TA1 C33 H331 SING N N 90  
TA1 C34 C35  SING Y N 91  
TA1 C34 H341 SING N N 92  
TA1 C35 C36  DOUB Y N 93  
TA1 C35 H351 SING N N 94  
TA1 C36 H361 SING N N 95  
TA1 C37 C38  DOUB Y N 96  
TA1 C37 C42  SING Y N 97  
TA1 C38 C39  SING Y N 98  
TA1 C38 H381 SING N N 99  
TA1 C39 C40  DOUB Y N 100 
TA1 C39 H391 SING N N 101 
TA1 C40 C41  SING Y N 102 
TA1 C40 H401 SING N N 103 
TA1 C41 C42  DOUB Y N 104 
TA1 C41 H411 SING N N 105 
TA1 C42 H421 SING N N 106 
TA1 C43 H431 SING N N 107 
TA1 C43 H432 SING N N 108 
TA1 C44 H441 SING N N 109 
TA1 C44 H442 SING N N 110 
TA1 C44 H443 SING N N 111 
TA1 C45 C46  SING N N 112 
TA1 C45 C47  SING N N 113 
TA1 C46 H461 SING N N 114 
TA1 C46 H462 SING N N 115 
TA1 C46 H463 SING N N 116 
TA1 C47 H471 SING N N 117 
TA1 C47 H472 SING N N 118 
TA1 C47 H473 SING N N 119 
# 
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 
TA1 SMILES           ACDLabs              10.04 O=C(c1ccccc1)NC(c2ccccc2)C(O)C(=O)OC5C(=C4C(OC(=O)C)C(=O)C7(C(C(OC(=O)c3ccccc3)C(O)(C4(C)C)C5)C6(OC(=O)C)C(OC6)CC7O)C)C 
TA1 InChI            InChI                1.02b 
;InChI=1/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1/f/h48H
;
TA1 InChIKey         InChI                1.02b RCINICONZNJXQF-GXKQXQCDDN 
TA1 SMILES_CANONICAL CACTVS               3.341 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C 
TA1 SMILES           CACTVS               3.341 CC(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3OC[C]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C 
TA1 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)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C 
TA1 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)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C 
# 
_pdbx_chem_comp_identifier.comp_id           TA1 
_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)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate" 
# 
