data_HZ1 # _chem_comp.id HZ1 _chem_comp.name "(3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4-(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphenyl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C51 H77 N O15" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-09 _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 944.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HZ1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3NAN _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 HZ1 C1 C1 C 0 1 N N R -4.547 9.231 84.728 -4.637 1.184 -0.565 C1 HZ1 1 HZ1 O1 O1 O 0 1 N N N -4.619 7.678 82.772 -6.905 0.175 -0.606 O1 HZ1 2 HZ1 C2 C2 C 0 1 N N S -4.282 8.999 83.236 -5.978 0.939 0.210 C2 HZ1 3 HZ1 O2 O2 O 0 1 N N N -5.424 8.831 81.035 -7.753 -0.681 1.246 O2 HZ1 4 HZ1 C3 C3 C 0 1 N N S -2.812 9.303 82.977 -6.532 2.365 0.470 C3 HZ1 5 HZ1 O3 O3 O 0 1 N N N -2.691 10.397 82.052 -6.845 2.527 1.879 O3 HZ1 6 HZ1 C4 C4 C 0 1 N N R -2.246 9.738 84.331 -5.403 3.362 0.055 C4 HZ1 7 HZ1 O4 O4 O 0 1 N N N -2.480 8.714 80.589 -8.913 1.843 1.445 O4 HZ1 8 HZ1 C5 C5 C 0 1 N N S -3.227 9.738 85.315 -4.193 2.475 0.168 C5 HZ1 9 HZ1 O5 O5 O 0 1 N N N -1.894 9.403 87.363 -2.496 4.244 -0.184 O5 HZ1 10 HZ1 C6 C6 C 0 1 N N S -2.923 10.190 86.744 -2.803 2.828 -0.289 C6 HZ1 11 HZ1 O6 O6 O 0 1 N N N -4.574 8.665 87.661 -3.972 2.515 -2.402 O6 HZ1 12 HZ1 C7 C7 C 0 1 N N R -4.100 10.011 87.697 -2.688 2.500 -1.776 C7 HZ1 13 HZ1 O7 O7 O 0 1 N N N -4.845 12.305 87.104 -1.161 0.959 -0.763 O7 HZ1 14 HZ1 C8 C8 C 0 1 N N S -5.255 10.959 87.391 -2.055 1.140 -1.892 C8 HZ1 15 HZ1 O8 O8 O 0 1 N N N -5.403 12.698 89.241 0.098 -0.342 -2.030 O8 HZ1 16 HZ1 C9 C9 C 0 1 N N N -6.187 10.355 86.335 -2.993 -0.021 -1.933 C9 HZ1 17 HZ1 O9 O9 O 0 1 N N N -6.689 9.829 84.035 -4.546 -1.197 -0.470 O9 HZ1 18 HZ1 C10 C10 C 0 1 N N S -5.646 10.280 84.903 -3.751 0.011 -0.595 C10 HZ1 19 HZ1 O10 O10 O 0 1 N N N -7.778 11.745 84.505 -2.681 -2.378 -0.589 O10 HZ1 20 HZ1 C11 C11 C 0 1 N N S -3.393 10.228 89.032 -1.802 3.635 -2.319 C11 HZ1 21 HZ1 O11 O11 O 0 1 N N N -3.310 11.618 89.347 -0.565 3.112 -2.809 O11 HZ1 22 HZ1 C12 C12 C 0 1 N N N -2.004 9.682 88.693 -1.561 4.530 -1.117 C12 HZ1 23 HZ1 O12 O12 O 0 1 N N N -1.115 9.485 89.513 -0.685 5.356 -1.012 O12 HZ1 24 HZ1 C13 C13 C 0 1 N N N -5.154 7.730 81.523 -7.770 -0.623 0.039 C13 HZ1 25 HZ1 C14 C14 C 0 1 N N N -5.504 6.437 80.781 -8.762 -1.446 -0.742 C14 HZ1 26 HZ1 C15 C15 C 0 1 N N N -5.952 6.651 79.331 -9.623 -2.259 0.226 C15 HZ1 27 HZ1 C16 C16 C 0 1 N N N -4.809 6.492 78.322 -10.630 -3.095 -0.566 C16 HZ1 28 HZ1 C17 C17 C 0 1 N N N -5.321 6.561 76.881 -11.491 -3.909 0.402 C17 HZ1 29 HZ1 C18 C18 C 0 1 N N N -4.227 6.195 75.874 -12.498 -4.745 -0.391 C18 HZ1 30 HZ1 C19 C19 C 0 1 N N N -4.782 6.177 74.449 -13.360 -5.558 0.577 C19 HZ1 31 HZ1 C20 C20 C 0 1 N N N -5.286 7.567 74.056 -14.367 -6.394 -0.215 C20 HZ1 32 HZ1 C21 C21 C 0 1 N N N -2.560 9.926 80.781 -8.102 2.228 2.264 C21 HZ1 33 HZ1 C22 C22 C 0 1 N N N -2.465 10.910 79.612 -8.491 2.369 3.674 C22 HZ1 34 HZ1 C23 C23 C 0 1 N N N -2.458 10.380 78.177 -7.486 2.848 4.689 C23 HZ1 35 HZ1 C24 C24 C 0 1 N N N -2.388 12.279 79.841 -9.732 2.074 4.055 C24 HZ1 36 HZ1 C25 C25 C 0 1 N N N -2.394 12.834 81.266 -10.738 1.595 3.039 C25 HZ1 37 HZ1 C26 C26 C 0 1 N N N -0.777 10.091 84.579 -5.598 3.850 -1.382 C26 HZ1 38 HZ1 C27 C27 C 0 1 N N N -4.937 13.128 88.184 -0.088 0.176 -0.954 C27 HZ1 39 HZ1 C28 C28 C 0 1 N N N -4.520 14.597 88.064 0.885 -0.058 0.173 C28 HZ1 40 HZ1 C29 C29 C 0 1 N N N -4.610 15.339 89.401 2.008 -0.980 -0.306 C29 HZ1 41 HZ1 C30 C30 C 0 1 N N N -3.315 15.264 90.213 2.996 -1.217 0.838 C30 HZ1 42 HZ1 C31 C31 C 0 1 N N N -5.130 11.648 84.457 -2.763 0.091 0.570 C31 HZ1 43 HZ1 C32 C32 C 0 1 N N N -7.761 10.659 83.928 -3.885 -2.365 -0.479 C32 HZ1 44 HZ1 C33 C33 C 0 1 N N N -8.986 10.186 83.145 -4.643 -3.662 -0.353 C33 HZ1 45 HZ1 C34 C34 C 0 1 N N N -4.031 9.430 90.169 -2.532 4.402 -3.423 C34 HZ1 46 HZ1 C40 C40 C 0 1 N N N 7.721 23.263 82.881 18.394 -0.571 1.569 C40 HZ1 47 HZ1 C41 C41 C 0 1 N N N 6.346 22.657 83.172 17.989 0.818 1.072 C41 HZ1 48 HZ1 C42 C42 C 0 1 N N N 5.666 22.301 81.848 17.662 1.712 2.270 C42 HZ1 49 HZ1 C43 C43 C 0 1 N N N 5.507 23.666 83.959 19.143 1.432 0.278 C43 HZ1 50 HZ1 O44 O44 O 0 1 N N N 6.541 21.473 83.955 16.820 0.706 0.218 O44 HZ1 51 HZ1 C45 C45 C 0 1 N N N 5.393 20.833 84.316 15.709 0.181 0.769 C45 HZ1 52 HZ1 O46 O46 O 0 1 N N N 5.499 19.784 84.940 15.717 -0.174 1.931 O46 HZ1 53 HZ1 N47 N47 N 0 1 N N N 4.210 21.344 83.972 14.589 0.048 0.031 N47 HZ1 54 HZ1 C48 C48 C 0 1 N N N 2.907 20.743 84.293 13.380 -0.523 0.631 C48 HZ1 55 HZ1 C49 C49 C 0 1 N N N 2.995 19.272 84.709 12.263 -0.561 -0.413 C49 HZ1 56 HZ1 C50 C50 C 0 1 N N N 3.098 19.122 86.229 11.000 -1.158 0.213 C50 HZ1 57 HZ1 C51 C51 C 0 1 N N N 2.108 18.071 86.740 9.882 -1.195 -0.831 C51 HZ1 58 HZ1 C52 C52 C 0 1 N N N 0.671 18.512 86.449 8.620 -1.792 -0.205 C52 HZ1 59 HZ1 C53 C53 C 0 1 N N N -0.371 17.452 86.818 7.502 -1.830 -1.249 C53 HZ1 60 HZ1 C54 C54 C 0 1 Y N N -0.927 17.521 88.248 6.259 -2.417 -0.633 C54 HZ1 61 HZ1 C55 C55 C 0 1 Y N N -1.735 16.450 88.624 5.243 -1.587 -0.200 C55 HZ1 62 HZ1 C56 C56 C 0 1 Y N N -2.390 16.427 89.850 4.102 -2.126 0.366 C56 HZ1 63 HZ1 C57 C57 C 0 1 Y N N -2.233 17.490 90.735 3.975 -3.496 0.500 C57 HZ1 64 HZ1 C58 C58 C 0 1 Y N N -1.425 18.558 90.378 4.988 -4.330 0.069 C58 HZ1 65 HZ1 C59 C59 C 0 1 Y N N -0.779 18.572 89.139 6.131 -3.793 -0.504 C59 HZ1 66 HZ1 O60 O60 O 0 1 N N N -0.009 19.647 88.818 7.127 -4.612 -0.934 O60 HZ1 67 HZ1 H1 H1 H 0 1 N N N -4.883 8.313 85.232 -4.885 1.444 -1.594 H1 HZ1 68 HZ1 H2 H2 H 0 1 N N N -4.943 9.669 82.667 -5.786 0.424 1.151 H2 HZ1 69 HZ1 H3 H3 H 0 1 N N N -2.287 8.434 82.554 -7.423 2.536 -0.133 H3 HZ1 70 HZ1 H6 H6 H 0 1 N N N -2.644 11.246 86.610 -2.072 2.248 0.274 H6 HZ1 71 HZ1 HO6 HO6 H 0 1 N N N -5.306 8.570 88.259 -3.951 2.313 -3.348 HO6 HZ1 72 HZ1 H8 H8 H 0 1 N N N -5.840 11.064 88.317 -1.457 1.120 -2.803 H8 HZ1 73 HZ1 H9 H9 H 0 1 N N N -6.411 9.326 86.651 -3.679 0.080 -2.774 H9 HZ1 74 HZ1 H9A H9A H 0 1 N N N -7.093 10.978 86.307 -2.434 -0.953 -2.012 H9A HZ1 75 HZ1 HO11 HO11 H 0 0 N N N -4.174 12.008 89.291 0.033 3.785 -3.163 HO11 HZ1 76 HZ1 H14 H14 H 0 1 N N N -4.608 5.799 80.769 -9.400 -0.785 -1.329 H14 HZ1 77 HZ1 H14A H14A H 0 0 N N N -6.327 5.947 81.322 -8.227 -2.122 -1.409 H14A HZ1 78 HZ1 H15 H15 H 0 1 N N N -6.727 5.907 79.095 -8.985 -2.920 0.813 H15 HZ1 79 HZ1 H15A H15A H 0 0 N N N -6.354 7.671 79.240 -10.158 -1.583 0.894 H15A HZ1 80 HZ1 H16 H16 H 0 1 N N N -4.082 7.302 78.479 -11.268 -2.435 -1.153 H16 HZ1 81 HZ1 H16A H16A H 0 0 N N N -4.328 5.516 78.481 -10.096 -3.772 -1.233 H16A HZ1 82 HZ1 H17 H17 H 0 1 N N N -6.156 5.854 76.768 -10.853 -4.569 0.989 H17 HZ1 83 HZ1 H17A H17A H 0 0 N N N -5.662 7.587 76.676 -12.026 -3.233 1.069 H17A HZ1 84 HZ1 H18 H18 H 0 1 N N N -3.420 6.940 75.935 -13.137 -4.084 -0.978 H18 HZ1 85 HZ1 H18A H18A H 0 0 N N N -3.835 5.197 76.118 -11.964 -5.421 -1.058 H18A HZ1 86 HZ1 H19 H19 H 0 1 N N N -3.985 5.872 73.755 -12.722 -6.219 1.164 H19 HZ1 87 HZ1 H19A H19A H 0 0 N N N -5.616 5.462 74.395 -13.894 -4.882 1.245 H19A HZ1 88 HZ1 H20 H20 H 0 1 N N N -5.681 7.538 73.030 -14.980 -6.974 0.474 H20 HZ1 89 HZ1 H20A H20A H 0 0 N N N -6.083 7.877 74.747 -15.005 -5.734 -0.802 H20A HZ1 90 HZ1 H20B H20B H 0 0 N N N -4.455 8.286 74.108 -13.833 -7.071 -0.882 H20B HZ1 91 HZ1 H23 H23 H 0 1 N N N -2.385 11.223 77.474 -7.528 3.935 4.758 H23 HZ1 92 HZ1 H23A H23A H 0 0 N N N -1.596 9.711 78.038 -7.716 2.412 5.662 H23A HZ1 93 HZ1 H23B H23B H 0 0 N N N -3.388 9.824 77.987 -6.485 2.542 4.382 H23B HZ1 94 HZ1 H24 H24 H 0 1 N N N -2.323 12.958 79.004 -10.018 2.177 5.091 H24 HZ1 95 HZ1 H25 H25 H 0 1 N N N -2.326 13.931 81.233 -10.872 2.359 2.273 H25 HZ1 96 HZ1 H25A H25A H 0 0 N N N -3.326 12.539 81.770 -10.378 0.676 2.577 H25A HZ1 97 HZ1 H25B H25B H 0 0 N N N -1.534 12.430 81.820 -11.691 1.405 3.534 H25B HZ1 98 HZ1 H26 H26 H 0 1 N N N -0.639 10.369 85.634 -6.455 4.522 -1.425 H26 HZ1 99 HZ1 H26A H26A H 0 0 N N N -0.146 9.221 84.344 -4.704 4.380 -1.711 H26A HZ1 100 HZ1 H26B H26B H 0 0 N N N -0.490 10.936 83.937 -5.774 2.995 -2.036 H26B HZ1 101 HZ1 H28 H28 H 0 1 N N N -3.479 14.637 87.711 1.308 0.895 0.491 H28 HZ1 102 HZ1 H28A H28A H 0 0 N N N -5.188 15.092 87.344 0.366 -0.523 1.011 H28A HZ1 103 HZ1 H29 H29 H 0 1 N N N -4.829 16.397 89.195 1.585 -1.933 -0.625 H29 HZ1 104 HZ1 H29A H29A H 0 0 N N N -5.417 14.886 89.995 2.528 -0.515 -1.144 H29A HZ1 105 HZ1 H30 H30 H 0 1 N N N -3.557 15.316 91.285 3.419 -0.265 1.156 H30 HZ1 106 HZ1 H30A H30A H 0 0 N N N -2.805 14.315 89.993 2.477 -1.683 1.676 H30A HZ1 107 HZ1 H31 H31 H 0 1 N N N -5.923 12.399 84.585 -3.170 -0.442 1.429 H31 HZ1 108 HZ1 H31A H31A H 0 0 N N N -4.259 11.928 85.067 -1.817 -0.364 0.275 H31A HZ1 109 HZ1 H31B H31B H 0 0 N N N -4.836 11.601 83.398 -2.597 1.135 0.835 H31B HZ1 110 HZ1 H33 H33 H 0 1 N N N -9.780 10.945 83.211 -5.709 -3.452 -0.264 H33 HZ1 111 HZ1 H33A H33A H 0 0 N N N -8.711 10.034 82.091 -4.465 -4.274 -1.237 H33A HZ1 112 HZ1 H33B H33B H 0 0 N N N -9.349 9.238 83.570 -4.303 -4.197 0.534 H33B HZ1 113 HZ1 H34 H34 H 0 1 N N N -3.485 9.622 91.104 -3.451 4.830 -3.022 H34 HZ1 114 HZ1 H34A H34A H 0 0 N N N -5.081 9.737 90.288 -1.891 5.201 -3.796 H34A HZ1 115 HZ1 H34B H34B H 0 0 N N N -3.987 8.357 89.933 -2.775 3.721 -4.239 H34B HZ1 116 HZ1 H40 H40 H 0 1 N N N 8.216 23.522 83.829 17.571 -1.008 2.135 H40 HZ1 117 HZ1 H40A H40A H 0 0 N N N 8.335 22.533 82.334 18.627 -1.208 0.716 H40A HZ1 118 HZ1 H40B H40B H 0 0 N N N 7.600 24.170 82.271 19.271 -0.487 2.210 H40B HZ1 119 HZ1 H42 H42 H 0 1 N N N 4.677 21.865 82.049 18.539 1.797 2.910 H42 HZ1 120 HZ1 H42A H42A H 0 0 N N N 5.549 23.210 81.240 17.374 2.702 1.916 H42A HZ1 121 HZ1 H42B H42B H 0 0 N N N 6.284 21.572 81.303 16.839 1.275 2.836 H42B HZ1 122 HZ1 H43 H43 H 0 1 N N N 4.517 23.235 84.171 19.377 0.795 -0.576 H43 HZ1 123 HZ1 H43A H43A H 0 0 N N N 6.013 23.904 84.906 18.855 2.422 -0.076 H43A HZ1 124 HZ1 H43B H43B H 0 0 N N N 5.387 24.585 83.366 20.021 1.516 0.918 H43B HZ1 125 HZ1 HN47 HN47 H 0 0 N N N 4.209 22.201 83.457 14.583 0.331 -0.896 HN47 HZ1 126 HZ1 H48 H48 H 0 1 N N N 2.466 21.308 85.127 13.590 -1.536 0.976 H48 HZ1 127 HZ1 H48A H48A H 0 0 N N N 2.271 20.808 83.398 13.068 0.091 1.475 H48A HZ1 128 HZ1 H49 H49 H 0 1 N N N 2.090 18.751 84.362 12.053 0.452 -0.758 H49 HZ1 129 HZ1 H49A H49A H 0 0 N N N 3.889 18.827 84.248 12.575 -1.175 -1.258 H49A HZ1 130 HZ1 H50 H50 H 0 1 N N N 4.120 18.809 86.490 11.210 -2.170 0.558 H50 HZ1 131 HZ1 H50A H50A H 0 0 N N N 2.870 20.089 86.701 10.688 -0.543 1.057 H50A HZ1 132 HZ1 H51 H51 H 0 1 N N N 2.303 17.114 86.234 9.673 -0.183 -1.176 H51 HZ1 133 HZ1 H51A H51A H 0 0 N N N 2.237 17.950 87.826 10.194 -1.810 -1.676 H51A HZ1 134 HZ1 H52 H52 H 0 1 N N N 0.463 19.419 87.036 8.829 -2.804 0.140 H52 HZ1 135 HZ1 H52A H52A H 0 0 N N N 0.585 18.719 85.372 8.308 -1.177 0.639 H52A HZ1 136 HZ1 H53 H53 H 0 1 N N N -1.221 17.574 86.130 7.293 -0.817 -1.594 H53 HZ1 137 HZ1 H53A H53A H 0 0 N N N 0.106 16.468 86.699 7.814 -2.444 -2.094 H53A HZ1 138 HZ1 H55 H55 H 0 1 N N N -1.855 15.618 87.947 5.341 -0.516 -0.303 H55 HZ1 139 HZ1 H57 H57 H 0 1 N N N -2.736 17.483 91.691 3.083 -3.914 0.942 H57 HZ1 140 HZ1 H58 H58 H 0 1 N N N -1.294 19.384 91.061 4.888 -5.401 0.174 H58 HZ1 141 HZ1 HO60 HO60 H 0 0 N N N -0.017 20.269 89.536 7.792 -4.810 -0.261 HO60 HZ1 142 HZ1 H4 H4 H 0 1 N N N -1.253 10.196 84.454 -5.343 4.201 0.748 H4 HZ1 143 HZ1 H5 H5 H 0 1 N N N -3.508 9.973 86.352 -4.106 2.200 1.219 H5 HZ1 144 # 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 HZ1 C1 C2 SING N N 1 HZ1 C1 C5 SING N N 2 HZ1 C1 C10 SING N N 3 HZ1 O1 C2 SING N N 4 HZ1 O1 C13 SING N N 5 HZ1 C2 C3 SING N N 6 HZ1 O2 C13 DOUB N N 7 HZ1 C3 O3 SING N N 8 HZ1 C3 C4 SING N N 9 HZ1 O3 C21 SING N N 10 HZ1 C4 C5 SING N N 11 HZ1 C4 C26 SING N N 12 HZ1 O4 C21 DOUB N N 13 HZ1 C5 C6 SING N N 14 HZ1 O5 C6 SING N N 15 HZ1 O5 C12 SING N N 16 HZ1 C6 C7 SING N N 17 HZ1 O6 C7 SING N N 18 HZ1 C7 C8 SING N N 19 HZ1 C7 C11 SING N N 20 HZ1 O7 C8 SING N N 21 HZ1 O7 C27 SING N N 22 HZ1 C8 C9 SING N N 23 HZ1 O8 C27 DOUB N N 24 HZ1 C9 C10 SING N N 25 HZ1 O9 C10 SING N N 26 HZ1 O9 C32 SING N N 27 HZ1 C10 C31 SING N N 28 HZ1 O10 C32 DOUB N N 29 HZ1 C11 O11 SING N N 30 HZ1 C11 C12 SING N N 31 HZ1 C11 C34 SING N N 32 HZ1 C12 O12 DOUB N N 33 HZ1 C13 C14 SING N N 34 HZ1 C14 C15 SING N N 35 HZ1 C15 C16 SING N N 36 HZ1 C16 C17 SING N N 37 HZ1 C17 C18 SING N N 38 HZ1 C18 C19 SING N N 39 HZ1 C19 C20 SING N N 40 HZ1 C21 C22 SING N N 41 HZ1 C22 C23 SING N N 42 HZ1 C22 C24 DOUB N N 43 HZ1 C24 C25 SING N N 44 HZ1 C27 C28 SING N N 45 HZ1 C28 C29 SING N N 46 HZ1 C29 C30 SING N N 47 HZ1 C30 C56 SING N N 48 HZ1 C32 C33 SING N N 49 HZ1 C40 C41 SING N N 50 HZ1 C41 C42 SING N N 51 HZ1 C41 C43 SING N N 52 HZ1 C41 O44 SING N N 53 HZ1 O44 C45 SING N N 54 HZ1 C45 O46 DOUB N N 55 HZ1 C45 N47 SING N N 56 HZ1 N47 C48 SING N N 57 HZ1 C48 C49 SING N N 58 HZ1 C49 C50 SING N N 59 HZ1 C50 C51 SING N N 60 HZ1 C51 C52 SING N N 61 HZ1 C52 C53 SING N N 62 HZ1 C53 C54 SING N N 63 HZ1 C54 C55 DOUB Y N 64 HZ1 C54 C59 SING Y N 65 HZ1 C55 C56 SING Y N 66 HZ1 C56 C57 DOUB Y N 67 HZ1 C57 C58 SING Y N 68 HZ1 C58 C59 DOUB Y Z 69 HZ1 C59 O60 SING N N 70 HZ1 C1 H1 SING N N 71 HZ1 C2 H2 SING N N 72 HZ1 C3 H3 SING N N 73 HZ1 C6 H6 SING N N 74 HZ1 O6 HO6 SING N N 75 HZ1 C8 H8 SING N N 76 HZ1 C9 H9 SING N N 77 HZ1 C9 H9A SING N N 78 HZ1 O11 HO11 SING N N 79 HZ1 C14 H14 SING N N 80 HZ1 C14 H14A SING N N 81 HZ1 C15 H15 SING N N 82 HZ1 C15 H15A SING N N 83 HZ1 C16 H16 SING N N 84 HZ1 C16 H16A SING N N 85 HZ1 C17 H17 SING N N 86 HZ1 C17 H17A SING N N 87 HZ1 C18 H18 SING N N 88 HZ1 C18 H18A SING N N 89 HZ1 C19 H19 SING N N 90 HZ1 C19 H19A SING N N 91 HZ1 C20 H20 SING N N 92 HZ1 C20 H20A SING N N 93 HZ1 C20 H20B SING N N 94 HZ1 C23 H23 SING N N 95 HZ1 C23 H23A SING N N 96 HZ1 C23 H23B SING N N 97 HZ1 C24 H24 SING N N 98 HZ1 C25 H25 SING N N 99 HZ1 C25 H25A SING N N 100 HZ1 C25 H25B SING N N 101 HZ1 C26 H26 SING N N 102 HZ1 C26 H26A SING N N 103 HZ1 C26 H26B SING N N 104 HZ1 C28 H28 SING N N 105 HZ1 C28 H28A SING N N 106 HZ1 C29 H29 SING N N 107 HZ1 C29 H29A SING N N 108 HZ1 C30 H30 SING N N 109 HZ1 C30 H30A SING N N 110 HZ1 C31 H31 SING N N 111 HZ1 C31 H31A SING N N 112 HZ1 C31 H31B SING N N 113 HZ1 C33 H33 SING N N 114 HZ1 C33 H33A SING N N 115 HZ1 C33 H33B SING N N 116 HZ1 C34 H34 SING N N 117 HZ1 C34 H34A SING N N 118 HZ1 C34 H34B SING N N 119 HZ1 C40 H40 SING N N 120 HZ1 C40 H40A SING N N 121 HZ1 C40 H40B SING N N 122 HZ1 C42 H42 SING N N 123 HZ1 C42 H42A SING N N 124 HZ1 C42 H42B SING N N 125 HZ1 C43 H43 SING N N 126 HZ1 C43 H43A SING N N 127 HZ1 C43 H43B SING N N 128 HZ1 N47 HN47 SING N N 129 HZ1 C48 H48 SING N N 130 HZ1 C48 H48A SING N N 131 HZ1 C49 H49 SING N N 132 HZ1 C49 H49A SING N N 133 HZ1 C50 H50 SING N N 134 HZ1 C50 H50A SING N N 135 HZ1 C51 H51 SING N N 136 HZ1 C51 H51A SING N N 137 HZ1 C52 H52 SING N N 138 HZ1 C52 H52A SING N N 139 HZ1 C53 H53 SING N N 140 HZ1 C53 H53A SING N N 141 HZ1 C55 H55 SING N N 142 HZ1 C57 H57 SING N N 143 HZ1 C58 H58 SING N N 144 HZ1 O60 HO60 SING N N 145 HZ1 C4 H4 SING N N 146 HZ1 C5 H5 SING N N 147 # 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 HZ1 SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NCCCCCCc1c(O)ccc(c1)CCCC(=O)OC3CC(OC(=O)C)(C2C(OC(=O)CCCCCCC)C(OC(=O)\C(=C/C)C)C(C)C2C4OC(=O)C(O)(C)C34O)C" HZ1 SMILES_CANONICAL CACTVS 3.370 "CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)[C@H](C)[C@@H]2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCc4ccc(O)c(CCCCCCNC(=O)OC(C)(C)C)c4" HZ1 SMILES CACTVS 3.370 "CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)[CH](C)[CH]2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCCc4ccc(O)c(CCCCCCNC(=O)OC(C)(C)C)c4" HZ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCC(=O)O[C@H]1[C@H]2C([C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCc4ccc(c(c4)CCCCCCNC(=O)OC(C)(C)C)O)([C@](C(=O)O3)(C)O)O)C([C@@H]1OC(=O)/C(=C\C)/C)C" HZ1 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCC(=O)OC1C2C(C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCc4ccc(c(c4)CCCCCCNC(=O)OC(C)(C)C)O)(C(C(=O)O3)(C)O)O" HZ1 InChI InChI 1.03 ;InChI=1S/C51H77NO15/c1-11-13-14-15-19-24-39(56)63-43-41-40(32(4)42(43)64-45(57)31(3)12-2)44-51(61,50(10,60)46(58)65-44)37(30-49(41,9)66-33(5)53)62-38(55)25-21-22-34-26-27-36(54)35(29-34)23-18-16-17-20-28-52-47(59)67-48(6,7)8/h12,26-27,29,32,37,40-44,54,60-61H,11,13-25,28,30H2,1-10H3,(H,52,59)/b31-12-/t32-,37+,40?,41-,42+,43+,44+,49+,50-,51-/m1/s1 ; HZ1 InChIKey InChI 1.03 MJLFQZMEQWPDGU-UKQHJVOGSA-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 HZ1 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4-(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphenyl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate" HZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 ;[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[4-[4-hydroxy-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl]butanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] octanoate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HZ1 "Create component" 2010-06-09 PDBJ HZ1 "Modify aromatic_flag" 2011-06-04 RCSB HZ1 "Modify descriptor" 2011-06-04 RCSB #