data_CYU # _chem_comp.id CYU _chem_comp.name "CALYCULIN A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H81 N4 O15 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-01-16 _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 1009.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CYU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1IT6 _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 CYU P1 P1 P 0 1 N N N 39.056 17.565 32.568 -5.294 0.854 -0.262 P1 CYU 1 CYU O1 O1 O 0 1 N N N 34.782 19.385 38.177 -7.011 -5.413 3.066 O1 CYU 2 CYU O2 O2 O 0 1 N N N 35.933 17.300 34.805 -6.948 -4.095 -0.933 O2 CYU 3 CYU O3 O3 O 0 1 N N N 38.110 17.159 37.845 -3.759 -4.731 0.106 O3 CYU 4 CYU O4 O4 O 0 1 N N N 39.649 17.166 33.993 -4.826 -0.679 -0.055 O4 CYU 5 CYU O5 O5 O 0 1 N N N 40.040 18.467 31.932 -4.375 1.377 -1.485 O5 CYU 6 CYU O6 O6 O 0 1 N N N 38.957 16.229 31.807 -4.658 1.597 1.026 O6 CYU 7 CYU O7 O7 O 0 1 N N N 37.707 18.157 32.754 -6.772 1.050 -0.440 O7 CYU 8 CYU O8 O8 O 0 1 N N N 40.692 17.015 37.045 -1.963 -2.710 -0.483 O8 CYU 9 CYU O9 O9 O 0 1 N N N 42.024 15.200 38.997 0.530 -3.202 0.780 O9 CYU 10 CYU O10 O10 O 0 1 N N N 41.279 15.290 35.520 -0.658 -1.582 -2.139 O10 CYU 11 CYU O11 O11 O 0 1 Y N N 37.012 9.441 38.990 -3.048 -2.629 -8.115 O11 CYU 12 CYU N1 N1 N 0 1 N N N 24.981 22.290 31.960 -10.414 -12.897 4.161 N1 CYU 13 CYU N2 N2 N 0 1 Y N N 39.022 9.958 38.290 -2.343 -3.800 -6.313 N2 CYU 14 CYU C1 C1 C 0 1 N N N 24.837 21.198 32.425 -11.398 -12.601 3.622 C1 CYU 15 CYU C2 C2 C 0 1 N N N 24.983 20.013 33.129 -12.606 -12.246 2.958 C2 CYU 16 CYU C3 C3 C 0 1 N N N 26.083 19.656 34.019 -13.004 -10.984 2.709 C3 CYU 17 CYU C4 C4 C 0 1 N N N 27.291 20.737 34.189 -12.279 -9.776 3.079 C4 CYU 18 CYU C5 C5 C 0 1 N N N 28.199 20.018 35.134 -12.686 -8.522 2.826 C5 CYU 19 CYU C6 C6 C 0 1 N N N 29.461 21.003 35.293 -11.904 -7.359 3.190 C6 CYU 20 CYU C7 C7 C 0 1 N N N 30.514 20.471 36.162 -12.225 -6.067 2.979 C7 CYU 21 CYU C8 C8 C 0 1 N N N 31.668 21.418 36.208 -11.306 -5.017 3.418 C8 CYU 22 CYU C9 C9 C 0 1 N N N 32.560 20.890 37.048 -9.966 -5.089 3.307 C9 CYU 23 CYU C10 C10 C 0 1 N N R 34.009 21.576 37.001 -8.937 -4.061 3.730 C10 CYU 24 CYU C11 C11 C 0 1 N N R 35.063 20.254 37.026 -7.663 -4.161 2.847 C11 CYU 25 CYU C12 C12 C 0 1 N N S 34.922 19.374 35.696 -7.904 -3.939 1.322 C12 CYU 26 CYU C13 C13 C 0 1 N N S 35.984 18.108 35.955 -6.634 -4.170 0.456 C13 CYU 27 CYU C14 C14 C 0 1 N N N 37.454 18.667 36.139 -5.492 -3.186 0.782 C14 CYU 28 CYU C15 C15 C 0 1 N N S 38.348 17.432 36.415 -4.237 -3.404 -0.076 C15 CYU 29 CYU C16 C16 C 0 1 N N R 39.806 17.895 36.283 -3.136 -2.427 0.305 C16 CYU 30 CYU C17 C17 C 0 1 N N S 40.402 18.035 34.860 -3.447 -0.940 0.120 C17 CYU 31 CYU C18 C18 C 0 1 N N N 41.890 17.600 35.057 -2.574 -0.522 -1.073 C18 CYU 32 CYU C19 C19 C 0 1 N N R 41.729 16.567 36.234 -1.350 -1.463 -0.888 C19 CYU 33 CYU C20 C20 C 0 1 N N N 43.061 16.243 37.025 -0.350 -1.017 0.207 C20 CYU 34 CYU C21 C21 C 0 1 N N R 42.875 14.981 37.981 0.888 -1.921 0.263 C21 CYU 35 CYU C22 C22 C 0 1 N N S 42.420 13.737 37.006 1.511 -2.109 -1.131 C22 CYU 36 CYU C23 C23 C 0 1 N N S 41.073 14.199 36.487 0.412 -2.532 -2.128 C23 CYU 37 CYU C24 C24 C 0 1 N N N 40.562 13.058 35.508 0.913 -2.673 -3.561 C24 CYU 38 CYU C25 C25 C 0 1 N N N 39.892 11.874 36.290 -0.198 -3.064 -4.489 C25 CYU 39 CYU C26 C26 C 0 1 N N N 38.616 11.759 36.527 -0.585 -2.313 -5.532 C26 CYU 40 CYU C27 C27 C 0 1 Y N N 38.175 10.817 37.509 -1.658 -2.664 -6.478 C27 CYU 41 CYU C29 C29 C 0 1 Y N N 38.392 9.162 39.148 -3.173 -3.733 -7.329 C29 CYU 42 CYU C28 C28 C 0 1 Y N N 36.925 10.423 38.018 -2.034 -1.934 -7.528 C28 CYU 43 CYU C30 C30 C 0 1 N N S 38.486 7.909 39.771 -4.215 -4.693 -7.727 C30 CYU 44 CYU C31 C31 C 0 1 N N N 39.477 8.132 41.036 -4.850 -5.508 -6.550 C31 CYU 45 CYU C32 C32 C 0 1 N N N 38.717 9.229 41.983 -5.579 -4.641 -5.522 C32 CYU 46 CYU C41 C41 C 0 1 N N N 39.019 6.898 38.748 -3.704 -5.721 -8.771 C41 CYU 47 CYU C42 C42 C 0 1 N N N 43.486 13.353 36.017 2.247 -0.834 -1.564 C42 CYU 48 CYU C43 C43 C 0 1 N N N 42.689 18.786 35.604 -2.244 0.977 -1.035 C43 CYU 49 CYU C44 C44 C 0 1 N N N 42.480 17.087 33.673 -3.285 -0.794 -2.422 C44 CYU 50 CYU C45 C45 C 0 1 N N N 37.992 15.697 38.096 -2.620 -4.990 -0.703 C45 CYU 51 CYU C46 C46 C 0 1 N N N 35.450 20.212 34.436 -8.487 -2.528 1.123 C46 CYU 52 CYU C47 C47 C 0 1 N N N 34.286 22.308 38.343 -8.600 -4.301 5.209 C47 CYU 53 CYU C48 C48 C 0 1 N N N 31.858 22.704 35.431 -11.972 -3.810 4.025 C48 CYU 54 CYU C49 C49 C 0 1 N N N 30.222 19.193 37.028 -13.457 -5.553 2.282 C49 CYU 55 CYU C50 C50 C 0 1 N N N 26.013 18.157 34.325 -14.271 -10.719 1.941 C50 CYU 56 CYU C33 C33 C 0 1 N N N ? ? ? -7.942 -4.393 -6.246 C33 CYU 57 CYU C34 C34 C 0 1 N N S ? ? ? -8.881 -3.427 -6.964 C34 CYU 58 CYU C35 C35 C 0 1 N N S ? ? ? -9.620 -2.508 -5.972 C35 CYU 59 CYU C36 C36 C 0 1 N N S ? ? ? -8.688 -1.689 -5.047 C36 CYU 60 CYU C37 C37 C 0 1 N N N ? ? ? -9.467 -0.851 -4.020 C37 CYU 61 CYU C38 C38 C 0 1 N N N ? ? ? -10.966 -0.891 -2.210 C38 CYU 62 CYU C39 C39 C 0 1 N N N ? ? ? -6.956 -0.027 -4.946 C39 CYU 63 CYU C40 C40 C 0 1 N N N ? ? ? -8.640 0.095 -6.655 C40 CYU 64 CYU N3 N3 N 0 1 N N N ? ? ? -6.650 -3.900 -6.142 N3 CYU 65 CYU N4 N4 N 0 1 N N N ? ? ? -7.829 -0.797 -5.830 N4 CYU 66 CYU O12 O12 O 0 1 N N N ? ? ? -8.314 -5.489 -5.832 O12 CYU 67 CYU O13 O13 O 0 1 N N N ? ? ? -9.826 -4.181 -7.709 O13 CYU 68 CYU O14 O14 O 0 1 N N N ? ? ? -10.467 -3.320 -5.149 O14 CYU 69 CYU O15 O15 O 0 1 N N N ? ? ? -10.273 -1.666 -3.179 O15 CYU 70 CYU HO1 HO1 H 0 1 N N N 34.721 18.483 37.886 -6.125 -5.331 2.682 HO1 CYU 71 CYU HO2 HO2 H 0 1 N N N 35.921 17.851 34.031 -6.273 -3.530 -1.338 HO2 CYU 72 CYU HO5 HO5 H 0 1 N N N 39.765 18.660 31.044 -4.526 2.278 -1.841 HO5 CYU 73 CYU HO6 HO6 H 0 1 N N N 38.937 16.397 30.872 -4.877 2.539 1.187 HO6 CYU 74 CYU HO9 HO9 H 0 1 N N N 42.510 15.252 39.812 -0.363 -3.390 0.453 HO9 CYU 75 CYU H2 H2 H 0 1 N N N 24.202 19.278 33.006 -13.223 -13.075 2.621 H2 CYU 76 CYU H4 H4 H 0 1 N N N 27.405 21.712 33.739 -11.316 -9.946 3.559 H4 CYU 77 CYU H5 H5 H 0 1 N N N 28.043 19.057 35.603 -13.628 -8.364 2.313 H5 CYU 78 CYU H6 H6 H 0 1 N N N 29.526 21.965 34.806 -10.950 -7.578 3.670 H6 CYU 79 CYU H9 H9 H 0 1 N N N 32.325 20.067 37.707 -9.547 -5.982 2.843 H9 CYU 80 CYU H10 H10 H 0 1 N N N 34.104 22.267 36.151 -9.341 -3.046 3.665 H10 CYU 81 CYU H11 H11 H 0 1 N N N 36.083 20.660 37.096 -6.956 -3.397 3.197 H11 CYU 82 CYU H12 H12 H 0 1 N N N 33.885 19.063 35.500 -8.674 -4.648 0.992 H12 CYU 83 CYU H13 H13 H 0 1 N N N 35.713 17.543 36.859 -6.264 -5.184 0.637 H13 CYU 84 CYU H141 1H14 H 0 0 N N N 37.786 19.191 35.231 -5.867 -2.166 0.636 H141 CYU 85 CYU H142 2H14 H 0 0 N N N 37.507 19.394 36.963 -5.195 -3.282 1.832 H142 CYU 86 CYU H15 H15 H 0 1 N N N 38.150 16.576 35.754 -4.481 -3.277 -1.136 H15 CYU 87 CYU H16 H16 H 0 1 N N N 39.754 18.921 36.677 -2.870 -2.614 1.352 H16 CYU 88 CYU H17 H17 H 0 1 N N N 40.356 19.035 34.405 -3.134 -0.399 1.021 H17 CYU 89 CYU H201 1H20 H 0 0 N N N 43.860 16.026 36.301 -0.829 -1.020 1.192 H201 CYU 90 CYU H202 2H20 H 0 0 N N N 43.318 17.114 37.645 -0.008 0.003 -0.004 H202 CYU 91 CYU H21 H21 H 0 1 N N N 43.817 14.746 38.499 1.624 -1.498 0.956 H21 CYU 92 CYU H22 H22 H 0 1 N N N 42.303 12.761 37.499 2.252 -2.917 -1.086 H22 CYU 93 CYU H23 H23 H 0 1 N N N 40.426 14.457 37.339 0.007 -3.510 -1.840 H23 CYU 94 CYU H241 1H24 H 0 0 N N N 39.821 13.490 34.820 1.692 -3.442 -3.596 H241 CYU 95 CYU H242 2H24 H 0 0 N N N 41.431 12.660 34.963 1.378 -1.730 -3.869 H242 CYU 96 CYU H25 H25 H 0 1 N N N 40.539 11.093 36.661 -0.674 -4.020 -4.287 H25 CYU 97 CYU H26 H26 H 0 1 N N N 37.902 12.366 35.990 -0.073 -1.374 -5.728 H26 CYU 98 CYU H28 H28 H 0 1 N N N 35.989 10.845 37.684 -1.757 -1.000 -7.995 H28 CYU 99 CYU H30 H30 H 0 1 N N N 37.526 7.508 40.128 -5.061 -4.175 -8.233 H30 CYU 100 CYU H311 1H31 H 0 0 N N N 39.641 7.189 41.579 -4.078 -6.092 -6.032 H311 CYU 101 CYU H312 2H31 H 0 0 N N N 40.472 8.480 40.722 -5.564 -6.235 -6.957 H312 CYU 102 CYU H321 1H32 H 0 0 N N N 38.488 9.026 43.040 -4.870 -3.930 -5.084 H321 CYU 103 CYU H322 2H32 H 0 0 N N N 39.112 10.201 42.312 -5.976 -5.244 -4.700 H322 CYU 104 CYU H411 1H41 H 0 0 N N N 39.147 7.393 37.774 -3.720 -6.730 -8.344 H411 CYU 105 CYU H412 2H41 H 0 0 N N N 39.989 6.507 39.090 -2.674 -5.502 -9.074 H412 CYU 106 CYU H413 3H41 H 0 0 N N N 38.304 6.068 38.646 -4.321 -5.733 -9.677 H413 CYU 107 CYU H421 1H42 H 0 0 N N N 43.041 13.259 35.015 1.686 0.055 -1.260 H421 CYU 108 CYU H422 2H42 H 0 0 N N N 44.267 14.128 36.000 3.239 -0.789 -1.106 H422 CYU 109 CYU H423 3H42 H 0 0 N N N 43.930 12.391 36.312 2.368 -0.810 -2.651 H423 CYU 110 CYU H431 1H43 H 0 0 N N N 42.881 18.636 36.677 -3.154 1.574 -1.144 H431 CYU 111 CYU H432 2H43 H 0 0 N N N 43.646 18.861 35.068 -1.769 1.242 -0.086 H432 CYU 112 CYU H433 3H43 H 0 0 N N N 42.114 19.713 35.460 -1.560 1.240 -1.847 H433 CYU 113 CYU H441 1H44 H 0 0 N N N 41.662 16.968 32.947 -2.926 -1.728 -2.864 H441 CYU 114 CYU H442 2H44 H 0 0 N N N 43.207 17.819 33.291 -4.366 -0.874 -2.279 H442 CYU 115 CYU H443 3H44 H 0 0 N N N 42.979 16.118 33.824 -3.090 0.018 -3.130 H443 CYU 116 CYU H451 1H45 H 0 0 N N N 37.963 15.161 37.136 -2.801 -5.876 -1.317 H451 CYU 117 CYU H452 2H45 H 0 0 N N N 38.858 15.354 38.681 -1.747 -5.149 -0.065 H452 CYU 118 CYU H453 3H45 H 0 0 N N N 37.067 15.495 38.657 -2.442 -4.130 -1.353 H453 CYU 119 CYU H461 1H46 H 0 0 N N N 35.571 21.267 34.722 -8.741 -2.340 0.076 H461 CYU 120 CYU H462 2H46 H 0 0 N N N 36.419 19.808 34.107 -9.413 -2.413 1.699 H462 CYU 121 CYU H463 3H46 H 0 0 N N N 34.723 20.136 33.614 -7.795 -1.747 1.453 H463 CYU 122 CYU H471 1H47 H 0 0 N N N 34.351 21.571 39.157 -7.553 -4.602 5.332 H471 CYU 123 CYU H472 2H47 H 0 0 N N N 35.235 22.859 38.271 -8.745 -3.390 5.799 H472 CYU 124 CYU H473 3H47 H 0 0 N N N 33.467 23.012 38.552 -9.228 -5.088 5.642 H473 CYU 125 CYU H481 1H48 H 0 0 N N N 31.904 23.552 36.130 -12.642 -3.332 3.301 H481 CYU 126 CYU H482 2H48 H 0 0 N N N 32.795 22.651 34.857 -11.245 -3.056 4.345 H482 CYU 127 CYU H483 3H48 H 0 0 N N N 31.013 22.843 34.741 -12.559 -4.094 4.905 H483 CYU 128 CYU H491 1H49 H 0 0 N N N 30.154 18.313 36.372 -13.182 -4.919 1.432 H491 CYU 129 CYU H492 2H49 H 0 0 N N N 31.036 19.048 37.753 -14.099 -6.345 1.891 H492 CYU 130 CYU H493 3H49 H 0 0 N N N 29.271 19.324 37.565 -14.066 -4.957 2.970 H493 CYU 131 CYU H501 1H50 H 0 0 N N N 25.996 17.590 33.382 -14.794 -11.644 1.673 H501 CYU 132 CYU H502 2H50 H 0 0 N N N 26.894 17.862 34.915 -14.055 -10.183 1.010 H502 CYU 133 CYU H503 3H50 H 0 0 N N N 25.099 17.942 34.898 -14.962 -10.113 2.538 H503 CYU 134 CYU H34 H34 H 0 1 N N N ? ? ? -8.287 -2.837 -7.671 H34 CYU 135 CYU H35 H35 H 0 1 N N N ? ? ? -10.281 -1.833 -6.526 H35 CYU 136 CYU H36 H36 H 0 1 N N N ? ? ? -8.047 -2.372 -4.475 H36 CYU 137 CYU H371 1H37 H 0 0 N N N ? ? ? -10.130 -0.142 -4.527 H371 CYU 138 CYU H372 2H37 H 0 0 N N N ? ? ? -8.792 -0.262 -3.388 H372 CYU 139 CYU H381 1H38 H 0 0 N N N ? ? ? -11.612 -0.168 -2.715 H381 CYU 140 CYU H382 2H38 H 0 0 N N N ? ? ? -10.245 -0.370 -1.575 H382 CYU 141 CYU H383 3H38 H 0 0 N N N ? ? ? -11.578 -1.555 -1.595 H383 CYU 142 CYU H391 1H39 H 0 0 N N N ? ? ? -6.759 -0.589 -4.029 H391 CYU 143 CYU H392 2H39 H 0 0 N N N ? ? ? -7.429 0.923 -4.681 H392 CYU 144 CYU H393 3H39 H 0 0 N N N ? ? ? -6.005 0.182 -5.442 H393 CYU 145 CYU H401 1H40 H 0 0 N N N ? ? ? -8.031 0.522 -7.457 H401 CYU 146 CYU H402 2H40 H 0 0 N N N ? ? ? -9.044 0.909 -6.048 H402 CYU 147 CYU H403 3H40 H 0 0 N N N ? ? ? -9.473 -0.456 -7.101 H403 CYU 148 CYU HN3 HN3 H 0 1 N N N ? ? ? -6.427 -2.997 -6.553 HN3 CYU 149 CYU HO13 HO13 H 0 0 N N N ? ? ? -10.693 -4.033 -7.296 HO13 CYU 150 CYU HO14 HO14 H 0 0 N N N ? ? ? -10.377 -4.224 -5.481 HO14 CYU 151 # 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 CYU P1 O4 SING N N 1 CYU P1 O5 SING N N 2 CYU P1 O6 SING N N 3 CYU P1 O7 DOUB N N 4 CYU O1 C11 SING N N 5 CYU O1 HO1 SING N N 6 CYU O2 C13 SING N N 7 CYU O2 HO2 SING N N 8 CYU O3 C15 SING N N 9 CYU O3 C45 SING N N 10 CYU O4 C17 SING N N 11 CYU O5 HO5 SING N N 12 CYU O6 HO6 SING N N 13 CYU O8 C16 SING N N 14 CYU O8 C19 SING N N 15 CYU O9 C21 SING N N 16 CYU O9 HO9 SING N N 17 CYU O10 C19 SING N N 18 CYU O10 C23 SING N N 19 CYU O11 C29 SING Y N 20 CYU O11 C28 SING Y N 21 CYU N1 C1 TRIP N N 22 CYU N2 C27 SING Y N 23 CYU N2 C29 DOUB Y N 24 CYU C1 C2 SING N N 25 CYU C2 C3 DOUB N Z 26 CYU C2 H2 SING N N 27 CYU C3 C4 SING N N 28 CYU C3 C50 SING N N 29 CYU C4 C5 DOUB N E 30 CYU C4 H4 SING N N 31 CYU C5 C6 SING N N 32 CYU C5 H5 SING N N 33 CYU C6 C7 DOUB N E 34 CYU C6 H6 SING N N 35 CYU C7 C8 SING N N 36 CYU C7 C49 SING N N 37 CYU C8 C9 DOUB N E 38 CYU C8 C48 SING N N 39 CYU C9 C10 SING N N 40 CYU C9 H9 SING N N 41 CYU C10 C11 SING N N 42 CYU C10 C47 SING N N 43 CYU C10 H10 SING N N 44 CYU C11 C12 SING N N 45 CYU C11 H11 SING N N 46 CYU C12 C13 SING N N 47 CYU C12 C46 SING N N 48 CYU C12 H12 SING N N 49 CYU C13 C14 SING N N 50 CYU C13 H13 SING N N 51 CYU C14 C15 SING N N 52 CYU C14 H141 SING N N 53 CYU C14 H142 SING N N 54 CYU C15 C16 SING N N 55 CYU C15 H15 SING N N 56 CYU C16 C17 SING N N 57 CYU C16 H16 SING N N 58 CYU C17 C18 SING N N 59 CYU C17 H17 SING N N 60 CYU C18 C19 SING N N 61 CYU C18 C43 SING N N 62 CYU C18 C44 SING N N 63 CYU C19 C20 SING N N 64 CYU C20 C21 SING N N 65 CYU C20 H201 SING N N 66 CYU C20 H202 SING N N 67 CYU C21 C22 SING N N 68 CYU C21 H21 SING N N 69 CYU C22 C23 SING N N 70 CYU C22 C42 SING N N 71 CYU C22 H22 SING N N 72 CYU C23 C24 SING N N 73 CYU C23 H23 SING N N 74 CYU C24 C25 SING N N 75 CYU C24 H241 SING N N 76 CYU C24 H242 SING N N 77 CYU C25 C26 DOUB N E 78 CYU C25 H25 SING N N 79 CYU C26 C27 SING N N 80 CYU C26 H26 SING N N 81 CYU C27 C28 DOUB Y N 82 CYU C29 C30 SING N N 83 CYU C28 H28 SING N N 84 CYU C30 C31 SING N N 85 CYU C30 C41 SING N N 86 CYU C30 H30 SING N N 87 CYU C31 C32 SING N N 88 CYU C31 H311 SING N N 89 CYU C31 H312 SING N N 90 CYU C32 N3 SING N N 91 CYU C32 H321 SING N N 92 CYU C32 H322 SING N N 93 CYU C41 H411 SING N N 94 CYU C41 H412 SING N N 95 CYU C41 H413 SING N N 96 CYU C42 H421 SING N N 97 CYU C42 H422 SING N N 98 CYU C42 H423 SING N N 99 CYU C43 H431 SING N N 100 CYU C43 H432 SING N N 101 CYU C43 H433 SING N N 102 CYU C44 H441 SING N N 103 CYU C44 H442 SING N N 104 CYU C44 H443 SING N N 105 CYU C45 H451 SING N N 106 CYU C45 H452 SING N N 107 CYU C45 H453 SING N N 108 CYU C46 H461 SING N N 109 CYU C46 H462 SING N N 110 CYU C46 H463 SING N N 111 CYU C47 H471 SING N N 112 CYU C47 H472 SING N N 113 CYU C47 H473 SING N N 114 CYU C48 H481 SING N N 115 CYU C48 H482 SING N N 116 CYU C48 H483 SING N N 117 CYU C49 H491 SING N N 118 CYU C49 H492 SING N N 119 CYU C49 H493 SING N N 120 CYU C50 H501 SING N N 121 CYU C50 H502 SING N N 122 CYU C50 H503 SING N N 123 CYU C33 C34 SING N N 124 CYU C33 N3 SING N N 125 CYU C33 O12 DOUB N N 126 CYU C34 C35 SING N N 127 CYU C34 O13 SING N N 128 CYU C34 H34 SING N N 129 CYU C35 C36 SING N N 130 CYU C35 O14 SING N N 131 CYU C35 H35 SING N N 132 CYU C36 C37 SING N N 133 CYU C36 N4 SING N N 134 CYU C36 H36 SING N N 135 CYU C37 O15 SING N N 136 CYU C37 H371 SING N N 137 CYU C37 H372 SING N N 138 CYU C38 O15 SING N N 139 CYU C38 H381 SING N N 140 CYU C38 H382 SING N N 141 CYU C38 H383 SING N N 142 CYU C39 N4 SING N N 143 CYU C39 H391 SING N N 144 CYU C39 H392 SING N N 145 CYU C39 H393 SING N N 146 CYU C40 N4 SING N N 147 CYU C40 H401 SING N N 148 CYU C40 H402 SING N N 149 CYU C40 H403 SING N N 150 CYU N3 HN3 SING N N 151 CYU O13 HO13 SING N N 152 CYU O14 HO14 SING N N 153 # 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 CYU SMILES ACDLabs 10.04 "N#C\C=C(/C=C/C=C(/C(=C/C(C)C(O)C(C)C(O)CC(OC)C3OC1(OC(C(C(O)C1)C)C\C=C\c2nc(oc2)C(C)CCNC(=O)C(O)C(O)C(N(C)C)COC)C(C3OP(=O)(O)O)(C)C)C)C)C" CYU SMILES_CANONICAL CACTVS 3.341 "COCC(C(O)C(O)C(=O)NCC[C@H](C)c1occ(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(C)\C(C)=C\C=C\C(C)=C/C#N)OC)[C@H](O[P](O)(O)=O)C3(C)C)n1)N(C)C" CYU SMILES CACTVS 3.341 "COCC(C(O)C(O)C(=O)NCC[CH](C)c1occ(C=CC[CH]2O[C]3(C[CH](O)[CH]2C)O[CH]([CH](C[CH](O)[CH](C)[CH](O)[CH](C)C=C(C)C(C)=CC=CC(C)=CC#N)OC)[CH](O[P](O)(O)=O)C3(C)C)n1)N(C)C" CYU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)\C=C(/C)\C(=C\C=C\C(=C/C#N)\C)\C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C\C=C\c3coc(n3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O" CYU SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=Cc3coc(n3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O" CYU InChI InChI 1.03 ;InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37?,38-,39+,40-,41-,42+,43?,44?,45+,46-,50+/m0/s1 ; CYU InChIKey InChI 1.03 FKAWLXNLHHIHLA-VQHJTIBFSA-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 CYU "SYSTEMATIC NAME" ACDLabs 10.04 ;(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(1S)-3-{[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino}-1-methylpropyl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yl dihydrogen phosphate (non-preferred name) ; CYU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;[(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-4-dimethylamino-2,3-dihydroxy-5-methoxy-pentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CYU "Create component" 2002-01-16 RCSB CYU "Modify descriptor" 2011-06-04 RCSB #