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                    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                        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 InChI            InChI                1.02b 
;InChI=1/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/f/h52,61-62H
;
CYU InChIKey         InChI                1.02b FKAWLXNLHHIHLA-BJOAWZOBDF 
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 
# 
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
;
# 
