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 2011-06-04 _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 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" TA1 InChI InChI 1.03 ;InChI=1S/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 ; TA1 InChIKey InChI 1.03 RCINICONZNJXQF-MZXODVADSA-N # 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 TA1 "SYSTEMATIC NAME" ACDLabs 10.04 "(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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TA1 "Create component" 2001-07-05 RCSB TA1 "Modify descriptor" 2011-06-04 RCSB #