data_PXT # _chem_comp.id PXT _chem_comp.name PECTENOTOXIN-2 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C47 H68 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-19 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 857.034 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PXT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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 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 PXT C7 C7 C 0 1 N N R -3.824 -11.910 21.945 -0.645 -5.369 0.245 C7 PXT 1 PXT C11 C11 C 0 1 N N S -5.014 -10.229 24.718 -3.327 -3.045 -0.124 C11 PXT 2 PXT O12 O12 O 0 1 N N N 1.374 -7.771 14.904 8.529 -0.556 1.495 O12 PXT 3 PXT C13 C13 C 0 1 N N N -3.352 -9.156 26.341 -4.910 -2.215 1.673 C13 PXT 4 PXT C18 C18 C 0 1 N N S -5.211 -4.022 27.487 -7.493 2.572 -0.057 C18 PXT 5 PXT C14 C14 C 0 1 N N N -3.669 -8.205 27.456 -6.003 -1.163 1.557 C14 PXT 6 PXT C15 C15 C 0 1 N N R -5.131 -7.929 27.507 -6.341 -1.090 0.087 C15 PXT 7 PXT C17 C17 C 0 1 N N N -5.293 -5.398 28.143 -7.537 1.092 0.359 C17 PXT 8 PXT O1 O1 O 0 1 N N N -4.748 -8.789 17.030 3.530 -3.022 -1.668 O1 PXT 9 PXT O6 O6 O 0 1 N N N -2.886 -7.694 28.249 -6.492 -0.537 2.469 O6 PXT 10 PXT O5 O5 O 0 1 N N N -5.703 -8.802 26.546 -5.335 -1.819 -0.640 O5 PXT 11 PXT C12 C12 C 0 1 N N R -4.730 -9.798 26.159 -4.765 -2.814 0.260 C12 PXT 12 PXT C42 C42 C 0 1 N N N -4.863 -10.942 27.165 -5.644 -4.062 0.161 C42 PXT 13 PXT O4 O4 O 0 1 N N N -5.089 -9.109 23.811 -2.475 -2.196 0.644 O4 PXT 14 PXT C10 C10 C 0 1 N N S -3.991 -11.234 24.175 -2.806 -4.463 -0.036 C10 PXT 15 PXT C9 C9 C 0 1 N N N -2.685 -10.715 23.580 -2.753 -4.965 1.414 C9 PXT 16 PXT C8 C8 C 0 1 N N N -2.397 -11.665 22.436 -1.450 -5.780 1.493 C8 PXT 17 PXT O3 O3 O 0 1 N N N -4.641 -11.911 23.101 -1.441 -4.458 -0.508 O3 PXT 18 PXT O2 O2 O 0 1 N N N -4.220 -10.752 21.186 0.568 -4.753 0.666 O2 PXT 19 PXT C6 C6 C 0 1 N N N -4.030 -13.204 21.167 -0.342 -6.613 -0.588 C6 PXT 20 PXT C5 C5 C 0 1 N N N -3.358 -13.128 19.808 0.642 -6.285 -1.708 C5 PXT 21 PXT C4 C4 C 0 1 N N N -3.865 -11.891 19.058 0.959 -4.793 -1.727 C4 PXT 22 PXT C3 C3 C 0 1 N N S -3.638 -10.613 19.898 1.466 -4.340 -0.360 C3 PXT 23 PXT C2 C2 C 0 1 N N R -4.264 -9.358 19.289 1.588 -2.814 -0.346 C2 PXT 24 PXT C41 C41 C 0 1 N N N -3.895 -8.139 20.148 1.347 -2.297 1.074 C41 PXT 25 PXT C1 C1 C 0 1 N N N -3.900 -9.141 17.830 2.967 -2.401 -0.798 C1 PXT 26 PXT C16 C16 C 0 1 N N R -5.162 -6.481 27.107 -6.458 0.333 -0.420 C16 PXT 27 PXT C43 C43 C 0 1 N N N -4.752 -3.000 28.549 -8.589 3.395 0.627 C43 PXT 28 PXT C19 C19 C 0 1 N N N -6.526 -3.694 26.738 -7.598 2.623 -1.600 C19 PXT 29 PXT O8 O8 O 0 1 N N N -4.351 -4.072 26.369 -6.168 3.068 0.229 O8 PXT 30 PXT C21 C21 C 0 1 N N S -4.892 -4.895 25.336 -5.318 2.432 -0.756 C21 PXT 31 PXT O7 O7 O 0 1 N N N -4.811 -6.223 25.772 -5.219 1.045 -0.364 O7 PXT 32 PXT C20 C20 C 0 1 N N N -6.356 -4.432 25.411 -6.130 2.487 -2.068 C20 PXT 33 PXT C22 C22 C 0 1 N N R -4.061 -4.803 24.055 -3.962 3.099 -0.874 C22 PXT 34 PXT O9 O9 O 0 1 N N N -4.082 -3.502 23.502 -3.631 3.865 0.300 O9 PXT 35 PXT C25 C25 C 0 1 N N R -4.194 -3.521 22.063 -2.523 4.731 -0.098 C25 PXT 36 PXT C44 C44 C 0 1 N N N -5.570 -2.969 21.710 -2.558 5.993 0.743 C44 PXT 37 PXT C24 C24 C 0 1 N N N -4.030 -4.983 21.662 -2.762 5.081 -1.584 C24 PXT 38 PXT C23 C23 C 0 1 N N N -4.440 -5.753 22.910 -3.919 4.142 -2.006 C23 PXT 39 PXT C26 C26 C 0 1 N N N -3.097 -2.611 21.495 -1.256 3.905 0.056 C26 PXT 40 PXT C27 C27 C 0 1 N N R -2.944 -2.332 19.971 0.005 4.687 0.370 C27 PXT 41 PXT C45 C45 C 0 1 N N N -2.019 -1.151 19.765 0.195 4.867 1.882 C45 PXT 42 PXT C28 C28 C 0 1 N N N -2.315 -3.512 19.305 1.215 3.997 -0.203 C28 PXT 43 PXT C29 C29 C 0 1 N N N -2.964 -4.444 18.600 1.616 2.769 0.074 C29 PXT 44 PXT C46 C46 C 0 1 N N N -4.451 -4.477 18.328 0.846 1.841 0.979 C46 PXT 45 PXT C30 C30 C 0 1 N N N -2.072 -5.483 18.102 2.859 2.282 -0.561 C30 PXT 46 PXT C31 C31 C 0 1 N N N -2.537 -6.492 17.425 3.480 1.181 -0.172 C31 PXT 47 PXT C32 C32 C 0 1 N N R -1.522 -7.426 16.868 4.715 0.701 -0.903 C32 PXT 48 PXT O11 O11 O 0 1 N N N -0.152 -7.505 17.197 5.887 1.244 -0.300 O11 PXT 49 PXT C35 C35 C 0 1 N N S 0.288 -8.817 16.743 6.451 0.292 0.605 C35 PXT 50 PXT C34 C34 C 0 1 N N N -0.689 -9.459 15.738 5.951 -1.101 0.195 C34 PXT 51 PXT C33 C33 C 0 1 N N R -1.788 -8.738 16.386 4.790 -0.834 -0.782 C33 PXT 52 PXT O10 O10 O 0 1 N N N -2.576 -9.441 17.338 3.548 -1.336 -0.229 O10 PXT 53 PXT C36 C36 C 0 1 N N R 1.622 -8.558 16.109 7.978 0.340 0.528 C36 PXT 54 PXT O14 O14 O 0 1 N N N 2.432 -7.885 17.077 8.399 -0.057 -0.779 O14 PXT 55 PXT C40 C40 C 0 1 N N N 3.746 -7.550 16.615 9.795 0.167 -1.011 C40 PXT 56 PXT C39 C39 C 0 1 N N N 4.617 -8.704 16.117 10.041 1.677 -1.059 C39 PXT 57 PXT C38 C38 C 0 1 N N N 3.813 -9.808 15.468 9.370 2.336 0.115 C38 PXT 58 PXT C47 C47 C 0 1 N N N 4.444 -10.912 14.647 9.777 3.737 0.492 C47 PXT 59 PXT C37 C37 C 0 1 N N N 2.422 -9.839 15.965 8.448 1.737 0.818 C37 PXT 60 PXT O13 O13 O 0 1 N N N 2.094 -10.992 16.693 7.891 2.408 1.857 O13 PXT 61 PXT H11 H11 H 0 1 N N N -5.996 -10.722 24.768 -3.220 -2.727 -1.174 H11 PXT 62 PXT HO12 HO12 H 0 0 N N N 1.320 -6.850 15.132 9.496 -0.579 1.504 HO12 PXT 63 PXT H131 1H13 H 0 0 N N N -2.571 -9.884 26.607 -3.993 -1.752 2.020 H131 PXT 64 PXT H132 2H13 H 0 0 N N N -2.933 -8.690 25.437 -5.220 -2.992 2.377 H132 PXT 65 PXT H15 H15 H 0 1 N N N -5.671 -8.087 28.452 -7.300 -1.601 -0.080 H15 PXT 66 PXT H171 1H17 H 0 0 N N N -4.478 -5.498 28.875 -7.354 1.017 1.428 H171 PXT 67 PXT H172 2H17 H 0 0 N N N -6.267 -5.498 28.643 -8.518 0.679 0.121 H172 PXT 68 PXT H421 1H42 H 0 0 N N N -4.895 -11.901 26.628 -5.254 -4.834 0.824 H421 PXT 69 PXT H422 2H42 H 0 0 N N N -4.000 -10.932 27.847 -6.663 -3.812 0.454 H422 PXT 70 PXT H423 3H42 H 0 0 N N N -5.790 -10.815 27.744 -5.640 -4.428 -0.866 H423 PXT 71 PXT HO4 HO4 H 0 1 N N N -5.105 -8.299 24.308 -1.555 -2.189 0.346 HO4 PXT 72 PXT H10 H10 H 0 1 N N N -3.692 -11.817 25.058 -3.338 -5.169 -0.668 H10 PXT 73 PXT H91 1H9 H 0 1 N N N -2.792 -9.680 23.223 -2.718 -4.129 2.111 H91 PXT 74 PXT H92 2H9 H 0 1 N N N -1.870 -10.687 24.318 -3.608 -5.606 1.629 H92 PXT 75 PXT H81 1H8 H 0 1 N N N -1.891 -12.586 22.761 -1.666 -6.846 1.464 H81 PXT 76 PXT H82 2H8 H 0 1 N N N -1.704 -11.278 21.674 -0.896 -5.525 2.396 H82 PXT 77 PXT H61 1H6 H 0 1 N N N -3.595 -14.038 21.736 0.083 -7.386 0.054 H61 PXT 78 PXT H62 2H6 H 0 1 N N N -5.109 -13.360 21.020 -1.271 -6.988 -1.025 H62 PXT 79 PXT H51 1H5 H 0 1 N N N -2.268 -13.056 19.941 1.566 -6.849 -1.557 H51 PXT 80 PXT H52 2H5 H 0 1 N N N -3.597 -14.032 19.229 0.205 -6.571 -2.669 H52 PXT 81 PXT H41 1H4 H 0 1 N N N -3.319 -11.798 18.107 1.732 -4.598 -2.477 H41 PXT 82 PXT H42 2H4 H 0 1 N N N -4.943 -12.006 18.872 0.068 -4.226 -1.994 H42 PXT 83 PXT H3 H3 H 0 1 N N N -2.545 -10.496 19.937 2.449 -4.780 -0.177 H3 PXT 84 PXT H2 H2 H 0 1 N N N -5.355 -9.500 19.292 0.845 -2.387 -1.020 H2 PXT 85 PXT H411 1H41 H 0 0 N N N -3.807 -8.445 21.201 2.088 -2.727 1.747 H411 PXT 86 PXT H412 2H41 H 0 0 N N N -2.935 -7.726 19.805 1.434 -1.211 1.084 H412 PXT 87 PXT H413 3H41 H 0 0 N N N -4.679 -7.373 20.053 0.348 -2.585 1.400 H413 PXT 88 PXT H16 H16 H 0 1 N N N -6.207 -6.139 27.083 -6.774 0.288 -1.474 H16 PXT 89 PXT H431 1H43 H 0 0 N N N -4.643 -3.504 29.521 -8.528 4.430 0.292 H431 PXT 90 PXT H432 2H43 H 0 0 N N N -3.785 -2.569 28.249 -9.566 2.986 0.368 H432 PXT 91 PXT H433 3H43 H 0 0 N N N -5.501 -2.199 28.634 -8.453 3.354 1.708 H433 PXT 92 PXT H191 1H19 H 0 0 N N N -7.409 -4.048 27.291 -8.194 1.789 -1.967 H191 PXT 93 PXT H192 2H19 H 0 0 N N N -6.694 -2.614 26.613 -8.025 3.569 -1.929 H192 PXT 94 PXT H201 1H20 H 0 0 N N N -7.032 -5.298 25.367 -6.000 1.568 -2.641 H201 PXT 95 PXT H202 2H20 H 0 0 N N N -6.601 -3.774 24.564 -5.858 3.346 -2.677 H202 PXT 96 PXT H22 H22 H 0 1 N N N -3.068 -5.101 24.424 -3.181 2.357 -1.039 H22 PXT 97 PXT H441 1H44 H 0 0 N N N -6.159 -2.836 22.629 -2.447 5.732 1.796 H441 PXT 98 PXT H442 2H44 H 0 0 N N N -5.457 -1.999 21.204 -1.742 6.652 0.444 H442 PXT 99 PXT H443 3H44 H 0 0 N N N -6.087 -3.674 21.042 -3.510 6.503 0.594 H443 PXT 100 PXT H241 1H24 H 0 0 N N N -4.671 -5.238 20.805 -3.075 6.126 -1.685 H241 PXT 101 PXT H242 2H24 H 0 0 N N N -3.006 -5.219 21.338 -1.876 4.891 -2.183 H242 PXT 102 PXT H231 1H23 H 0 0 N N N -3.906 -6.712 22.987 -3.703 3.676 -2.960 H231 PXT 103 PXT H232 2H23 H 0 0 N N N -5.506 -6.022 22.914 -4.848 4.706 -2.042 H232 PXT 104 PXT H261 1H26 H 0 0 N N N -3.270 -1.627 21.955 -1.438 3.190 0.873 H261 PXT 105 PXT H262 2H26 H 0 0 N N N -2.183 -3.180 21.721 -1.105 3.322 -0.859 H262 PXT 106 PXT H27 H27 H 0 1 N N N -3.939 -2.130 19.548 -0.051 5.686 -0.089 H27 PXT 107 PXT H451 1H45 H 0 0 N N N -1.795 -0.686 20.737 0.174 3.892 2.370 H451 PXT 108 PXT H452 2H45 H 0 0 N N N -1.084 -1.495 19.299 1.155 5.347 2.073 H452 PXT 109 PXT H453 3H45 H 0 0 N N N -2.506 -0.414 19.110 -0.607 5.489 2.278 H453 PXT 110 PXT H28 H28 H 0 1 N N N -1.245 -3.621 19.401 1.828 4.567 -0.911 H28 PXT 111 PXT H461 1H46 H 0 0 N N N -4.999 -4.485 19.282 0.205 1.197 0.378 H461 PXT 112 PXT H462 2H46 H 0 0 N N N -4.737 -3.587 17.748 1.544 1.228 1.549 H462 PXT 113 PXT H463 3H46 H 0 0 N N N -4.699 -5.383 17.756 0.233 2.427 1.664 H463 PXT 114 PXT H30 H30 H 0 1 N N N -1.012 -5.415 18.297 3.285 2.866 -1.372 H30 PXT 115 PXT H31 H31 H 0 1 N N N -3.596 -6.642 17.276 3.151 0.609 0.685 H31 PXT 116 PXT H32 H32 H 0 1 N N N -1.769 -6.576 16.215 4.653 0.985 -1.952 H32 PXT 117 PXT H35 H35 H 0 1 N N N 0.338 -9.534 17.576 6.121 0.517 1.620 H35 PXT 118 PXT H341 1H34 H 0 0 N N N -0.516 -9.251 14.672 6.742 -1.657 -0.309 H341 PXT 119 PXT H342 2H34 H 0 0 N N N -0.730 -10.551 15.614 5.594 -1.650 1.069 H342 PXT 120 PXT H33 H33 H 0 1 N N N -2.401 -8.635 15.479 4.990 -1.280 -1.754 H33 PXT 121 PXT H401 1H40 H 0 0 N N N 3.625 -6.850 15.775 10.377 -0.274 -0.201 H401 PXT 122 PXT H402 2H40 H 0 0 N N N 4.270 -7.146 17.494 10.086 -0.283 -1.960 H402 PXT 123 PXT H391 1H39 H 0 0 N N N 5.325 -8.308 15.374 11.113 1.872 -1.021 H391 PXT 124 PXT H392 2H39 H 0 0 N N N 5.130 -9.135 16.990 9.632 2.082 -1.985 H392 PXT 125 PXT H471 1H47 H 0 0 N N N 4.597 -10.561 13.616 10.551 4.086 -0.191 H471 PXT 126 PXT H472 2H47 H 0 0 N N N 5.413 -11.188 15.088 8.911 4.396 0.428 H472 PXT 127 PXT H473 3H47 H 0 0 N N N 3.780 -11.789 14.641 10.163 3.741 1.511 H473 PXT 128 PXT HO13 HO13 H 0 0 N N N 2.020 -11.731 16.100 8.242 3.300 1.983 HO13 PXT 129 # 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 PXT C7 C6 SING N N 1 PXT C7 O2 SING N N 2 PXT C7 C8 SING N N 3 PXT C7 O3 SING N N 4 PXT C11 O4 SING N N 5 PXT C11 C10 SING N N 6 PXT C11 C12 SING N N 7 PXT C11 H11 SING N N 8 PXT O12 C36 SING N N 9 PXT O12 HO12 SING N N 10 PXT C13 C12 SING N N 11 PXT C13 C14 SING N N 12 PXT C13 H131 SING N N 13 PXT C13 H132 SING N N 14 PXT C18 O8 SING N N 15 PXT C18 C19 SING N N 16 PXT C18 C17 SING N N 17 PXT C18 C43 SING N N 18 PXT C14 C15 SING N N 19 PXT C14 O6 DOUB N N 20 PXT C15 O5 SING N N 21 PXT C15 C16 SING N N 22 PXT C15 H15 SING N N 23 PXT C17 C16 SING N N 24 PXT C17 H171 SING N N 25 PXT C17 H172 SING N N 26 PXT O1 C1 DOUB N N 27 PXT O5 C12 SING N N 28 PXT C12 C42 SING N N 29 PXT C42 H421 SING N N 30 PXT C42 H422 SING N N 31 PXT C42 H423 SING N N 32 PXT O4 HO4 SING N N 33 PXT C10 O3 SING N N 34 PXT C10 C9 SING N N 35 PXT C10 H10 SING N N 36 PXT C9 C8 SING N N 37 PXT C9 H91 SING N N 38 PXT C9 H92 SING N N 39 PXT C8 H81 SING N N 40 PXT C8 H82 SING N N 41 PXT O2 C3 SING N N 42 PXT C6 C5 SING N N 43 PXT C6 H61 SING N N 44 PXT C6 H62 SING N N 45 PXT C5 C4 SING N N 46 PXT C5 H51 SING N N 47 PXT C5 H52 SING N N 48 PXT C4 C3 SING N N 49 PXT C4 H41 SING N N 50 PXT C4 H42 SING N N 51 PXT C3 C2 SING N N 52 PXT C3 H3 SING N N 53 PXT C2 C1 SING N N 54 PXT C2 C41 SING N N 55 PXT C2 H2 SING N N 56 PXT C41 H411 SING N N 57 PXT C41 H412 SING N N 58 PXT C41 H413 SING N N 59 PXT C1 O10 SING N N 60 PXT C16 O7 SING N N 61 PXT C16 H16 SING N N 62 PXT C43 H431 SING N N 63 PXT C43 H432 SING N N 64 PXT C43 H433 SING N N 65 PXT C19 C20 SING N N 66 PXT C19 H191 SING N N 67 PXT C19 H192 SING N N 68 PXT O8 C21 SING N N 69 PXT C21 C22 SING N N 70 PXT C21 C20 SING N N 71 PXT C21 O7 SING N N 72 PXT C20 H201 SING N N 73 PXT C20 H202 SING N N 74 PXT C22 C23 SING N N 75 PXT C22 O9 SING N N 76 PXT C22 H22 SING N N 77 PXT O9 C25 SING N N 78 PXT C25 C26 SING N N 79 PXT C25 C24 SING N N 80 PXT C25 C44 SING N N 81 PXT C44 H441 SING N N 82 PXT C44 H442 SING N N 83 PXT C44 H443 SING N N 84 PXT C24 C23 SING N N 85 PXT C24 H241 SING N N 86 PXT C24 H242 SING N N 87 PXT C23 H231 SING N N 88 PXT C23 H232 SING N N 89 PXT C26 C27 SING N N 90 PXT C26 H261 SING N N 91 PXT C26 H262 SING N N 92 PXT C27 C28 SING N N 93 PXT C27 C45 SING N N 94 PXT C27 H27 SING N N 95 PXT C45 H451 SING N N 96 PXT C45 H452 SING N N 97 PXT C45 H453 SING N N 98 PXT C28 C29 DOUB N E 99 PXT C28 H28 SING N N 100 PXT C29 C30 SING N N 101 PXT C29 C46 SING N N 102 PXT C46 H461 SING N N 103 PXT C46 H462 SING N N 104 PXT C46 H463 SING N N 105 PXT C30 C31 DOUB N E 106 PXT C30 H30 SING N N 107 PXT C31 C32 SING N N 108 PXT C31 H31 SING N N 109 PXT C32 C33 SING N N 110 PXT C32 O11 SING N N 111 PXT C32 H32 SING N N 112 PXT O11 C35 SING N N 113 PXT C35 C34 SING N N 114 PXT C35 C36 SING N N 115 PXT C35 H35 SING N N 116 PXT C34 C33 SING N N 117 PXT C34 H341 SING N N 118 PXT C34 H342 SING N N 119 PXT C33 O10 SING N N 120 PXT C33 H33 SING N N 121 PXT C36 C37 SING N N 122 PXT C36 O14 SING N N 123 PXT O14 C40 SING N N 124 PXT C40 C39 SING N N 125 PXT C40 H401 SING N N 126 PXT C40 H402 SING N N 127 PXT C39 C38 SING N N 128 PXT C39 H391 SING N N 129 PXT C39 H392 SING N N 130 PXT C38 C47 SING N N 131 PXT C38 C37 DOUB N N 132 PXT C47 H471 SING N N 133 PXT C47 H472 SING N N 134 PXT C47 H473 SING N N 135 PXT C37 O13 SING N N 136 PXT O13 HO13 SING N N 137 # 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 PXT SMILES ACDLabs 10.04 "O=C6OC2C(OC(C1(O)OCCC(=C1O)C)C2)C=CC(=CC(C)CC3(OC(CC3)C49OC(CC(O4)C5OC(C)(CC5=O)C(O)C8OC7(OC(C6C)CCC7)CC8)(C)CC9)C)C" PXT SMILES_CANONICAL CACTVS 3.341 "C[C@@H]\1C[C@@]2(C)CC[C@@H](O2)[C@@]34CC[C@@](C)(C[C@@H](O3)[C@H]5O[C@](C)(CC5=O)[C@@H](O)[C@@H]6CC[C@@]7(CCC[C@H](O7)[C@@H](C)C(=O)O[C@@H]8C[C@H](O[C@@H]8/C=C/C(=C\1)/C)[C@@]9(O)OCCC(=C9O)C)O6)O4" PXT SMILES CACTVS 3.341 "C[CH]1C[C]2(C)CC[CH](O2)[C]34CC[C](C)(C[CH](O3)[CH]5O[C](C)(CC5=O)[CH](O)[CH]6CC[C]7(CCC[CH](O7)[CH](C)C(=O)O[CH]8C[CH](O[CH]8C=CC(=C1)C)[C]9(O)OCCC(=C9O)C)O6)O4" PXT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]/1C[C@]2(CC[C@@H](O2)[C@]34CC[C@](O3)(CC(O4)[C@@H]5C(=O)C[C@@](O5)([C@H]([C@@H]6CC[C@]7(O6)CCC[C@H](O7)[C@H](C(=O)O[C@@H]8C[C@H](O[C@@H]8\C=C\C(=C1)\C)[C@@]9(C(=C(CCO9)C)O)O)C)O)C)C)C" PXT SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC2(CCC(O2)C34CCC(O3)(CC(O4)C5C(=O)CC(O5)(C(C6CCC7(O6)CCCC(O7)C(C(=O)OC8CC(OC8C=CC(=C1)C)C9(C(=C(CCO9)C)O)O)C)O)C)C)C" PXT InChI InChI 1.03 ;InChI=1S/C47H68O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27,29,31-38,40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,29+,31-,32+,33-,34+,35+,36+,37-,38-,40-,42+,43-,44+,45+,46-,47+/m0/s1 ; PXT InChIKey InChI 1.03 UUHLZWPSPOPYFR-LTNDQFMQSA-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 PXT "SYSTEMATIC NAME" ACDLabs 10.04 ;(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2R)-2,3-dihydroxy-4-methyl-5,6-dihydro-2H-pyran-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1~1,35~.1~2,5~.1~20,24~.1~24,27~.1~29,32~.0~12,16~]tritetraconta-8,10-diene-18,31-dione (non-preferred name) ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PXT "Create component" 2007-06-19 RCSB PXT "Modify descriptor" 2011-06-04 RCSB #