data_HYC
# 
_chem_comp.id                                    HYC 
_chem_comp.name                                  "O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-NONANOYL]ADENOSINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H51 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         EM-1745 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-07 
_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                        677.830 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HYC 
_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        1I5R 
_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 
HYC C1   C1   C 0 1 Y N N 9.591  11.469  -11.348 12.928  0.551  -0.425 C1   HYC 1   
HYC C2   C2   C 0 1 Y N N 8.849  12.267  -12.243 13.790  1.618  -0.568 C2   HYC 2   
HYC C3   C3   C 0 1 Y N N 8.484  11.792  -13.507 13.334  2.796  -1.141 C3   HYC 3   
HYC O3   O3   O 0 1 N N N 7.808  12.536  -14.307 14.176  3.852  -1.291 O3   HYC 4   
HYC C4   C4   C 0 1 Y N N 8.856  10.483  -13.918 12.018  2.891  -1.559 C4   HYC 5   
HYC C5   C5   C 0 1 Y N N 9.604  9.640   -13.051 11.150  1.818  -1.410 C5   HYC 6   
HYC C6   C6   C 0 1 N N N 9.990  8.206   -13.549 9.730   2.000  -1.878 C6   HYC 7   
HYC C7   C7   C 0 1 N N N 11.100 7.501   -12.655 9.005   0.659  -1.987 C7   HYC 8   
HYC C8   C8   C 0 1 N N R 10.640 7.727   -11.174 9.248   -0.120 -0.694 C8   HYC 9   
HYC C9   C9   C 0 1 N N S 10.792 9.236   -10.787 10.720  -0.552 -0.674 C9   HYC 10  
HYC C10  C10  C 0 1 Y N N 9.975  10.141  -11.750 11.596  0.654  -0.859 C10  HYC 11  
HYC C11  C11  C 0 1 N N N 10.315 9.450   -9.289  11.062  -1.309 0.601  C11  HYC 12  
HYC C12  C12  C 0 1 N N N 11.097 8.555   -8.276  10.127  -2.520 0.783  C12  HYC 13  
HYC C13  C13  C 0 1 N N S 11.095 7.054   -8.668  8.703   -2.004 0.787  C13  HYC 14  
HYC C14  C14  C 0 1 N N S 11.495 6.871   -10.175 8.413   -1.381 -0.607 C14  HYC 15  
HYC C15  C15  C 0 1 N N N 11.450 5.254   -10.425 6.894   -1.179 -0.568 C15  HYC 16  
HYC C16  C16  C 0 1 N N S 12.453 4.926   -9.121  6.388   -2.478 0.115  C16  HYC 17  
HYC C17  C17  C 0 1 N N S 12.183 6.068   -8.034  7.595   -3.040 0.931  C17  HYC 18  
HYC O17  O17  O 0 1 N N N 11.613 5.628   -6.843  7.243   -3.169 2.310  O17  HYC 19  
HYC C18  C18  C 0 1 N N N 9.636  6.409   -8.467  8.549   -0.933 1.869  C18  HYC 20  
HYC C21  C21  C 0 1 N N N 11.999 3.613   -8.585  5.201   -2.163 1.028  C21  HYC 21  
HYC C22  C22  C 0 1 N N N 12.289 2.641   -9.626  4.012   -1.708 0.179  C22  HYC 22  
HYC C23  C23  C 0 1 N N N 11.882 1.196   -9.241  2.825   -1.392 1.092  C23  HYC 23  
HYC C24  C24  C 0 1 N N N 12.994 0.654   -8.411  1.636   -0.937 0.244  C24  HYC 24  
HYC C25  C25  C 0 1 N N N 12.916 -0.805  -8.363  0.449   -0.622 1.156  C25  HYC 25  
HYC C26  C26  C 0 1 N N N 14.001 -1.391  -7.548  -0.740  -0.167 0.308  C26  HYC 26  
HYC C27  C27  C 0 1 N N N 13.247 -2.197  -6.617  -1.927  0.149  1.220  C27  HYC 27  
HYC C28  C28  C 0 1 N N N 14.299 -2.843  -5.724  -3.116  0.604  0.372  C28  HYC 28  
HYC C31  C31  C 0 1 N N R 16.225 -6.266  -1.941  -9.663  1.143  -0.161 C31  HYC 29  
HYC C32  C32  C 0 1 N N R 16.881 -6.236  -3.282  -10.094 1.594  1.258  C32  HYC 30  
HYC O32  O32  O 0 1 N N N 17.503 -7.361  -3.624  -11.325 2.318  1.212  O32  HYC 31  
HYC C33  C33  C 0 1 N N S 17.656 -5.018  -3.139  -8.922  2.521  1.675  C33  HYC 32  
HYC O33  O33  O 0 1 N N N 18.801 -5.266  -2.684  -9.263  3.890  1.448  O33  HYC 33  
HYC C34  C34  C 0 1 N N R 16.882 -4.111  -2.212  -7.760  2.089  0.759  C34  HYC 34  
HYC O34  O34  O 0 1 N N N 15.690 -4.935  -1.909  -8.231  0.997  -0.047 O34  HYC 35  
HYC C35  C35  C 0 1 N N N 16.248 -2.784  -2.752  -6.571  1.634  1.608  C35  HYC 36  
HYC O35  O35  O 0 1 N N N 15.712 -3.252  -4.041  -5.445  1.335  0.742  O35  HYC 37  
HYC C36  C36  C 0 1 N N N 14.695 -2.215  -4.475  -4.285  0.914  1.270  C36  HYC 38  
HYC O36  O36  O 0 1 N N N 14.247 -1.200  -4.083  -4.178  0.785  2.467  O36  HYC 39  
HYC N41  N41  N 0 1 Y N N 14.033 -9.536  1.255   -13.746 -1.263 -2.287 N41  HYC 40  
HYC C42  C42  C 0 1 Y N N 15.083 -8.720  1.421   -13.534 0.033  -2.144 C42  HYC 41  
HYC N43  N43  N 0 1 Y N N 15.593 -7.887  0.515   -12.445 0.512  -1.581 N43  HYC 42  
HYC C44  C44  C 0 1 Y N N 14.960 -7.860  -0.757  -11.503 -0.305 -1.123 C44  HYC 43  
HYC C45  C45  C 0 1 Y N N 13.793 -8.726  -1.034  -11.679 -1.693 -1.256 C45  HYC 44  
HYC C46  C46  C 0 1 Y N N 13.403 -9.561  0.105   -12.858 -2.157 -1.864 C46  HYC 45  
HYC N46  N46  N 0 1 N N N 12.289 -10.384 -0.171  -13.090 -3.512 -2.017 N46  HYC 46  
HYC N47  N47  N 0 1 Y N N 13.305 -8.566  -2.329  -10.586 -2.287 -0.721 N47  HYC 47  
HYC C48  C48  C 0 1 Y N N 14.203 -7.611  -2.768  -9.767  -1.375 -0.283 C48  HYC 48  
HYC N49  N49  N 0 1 Y N N 15.190 -7.152  -1.915  -10.287 -0.136 -0.511 N49  HYC 49  
HYC H1   H1   H 0 1 N N N 9.867  11.848  -10.375 13.283  -0.367 0.020  H1   HYC 50  
HYC H2   H2   H 0 1 N N N 8.557  13.264  -11.947 14.815  1.536  -0.237 H2   HYC 51  
HYC HO3  HO3  H 0 1 N N N 7.641  13.375  -13.895 14.106  4.382  -0.486 HO3  HYC 52  
HYC H4   H4   H 0 1 N N N 8.568  10.126  -14.896 11.664  3.809  -2.006 H4   HYC 53  
HYC H61  1H6  H 0 1 N N N 10.407 8.314   -14.561 9.735   2.483  -2.855 H61  HYC 54  
HYC H62  2H6  H 0 1 N N N 9.085  7.581   -13.528 9.199   2.636  -1.170 H62  HYC 55  
HYC H71  1H7  H 0 1 N N N 12.101 7.918   -12.841 9.397   0.096  -2.834 H71  HYC 56  
HYC H72  2H7  H 0 1 N N N 11.167 6.428   -12.886 7.937   0.828  -2.119 H72  HYC 57  
HYC H8   H8   H 0 1 N N N 9.586  7.418   -11.105 9.040   0.519  0.165  H8   HYC 58  
HYC H9   H9   H 0 1 N N N 11.851 9.519   -10.875 10.886  -1.221 -1.519 H9   HYC 59  
HYC H111 1H11 H 0 0 N N N 9.253  9.170   -9.233  10.954  -0.641 1.455  H111 HYC 60  
HYC H112 2H11 H 0 0 N N N 10.477 10.504  -9.019  12.093  -1.657 0.546  H112 HYC 61  
HYC H121 1H12 H 0 0 N N N 10.596 8.643   -7.300  10.343  -3.015 1.729  H121 HYC 62  
HYC H122 2H12 H 0 0 N N N 12.140 8.902   -8.241  10.264  -3.220 -0.042 H122 HYC 63  
HYC H14  H14  H 0 1 N N N 12.500 7.267   -10.382 8.686   -2.075 -1.402 H14  HYC 64  
HYC H151 1H15 H 0 0 N N N 11.738 4.870   -11.415 6.637   -0.304 0.028  H151 HYC 65  
HYC H152 2H15 H 0 0 N N N 10.450 4.799   -10.374 6.491   -1.092 -1.577 H152 HYC 66  
HYC H161 1H16 H 0 0 N N N 13.521 4.898   -9.382  6.095   -3.209 -0.639 H161 HYC 67  
HYC H17  H17  H 0 1 N N N 13.163 6.508   -7.800  7.906   -4.004 0.529  H17  HYC 68  
HYC HO7  HO7  H 0 1 N N N 12.291 5.528   -6.185  6.510   -3.798 2.354  HO7  HYC 69  
HYC H181 1H18 H 0 0 N N N 9.590  5.439   -8.984  9.300   -0.157 1.722  H181 HYC 70  
HYC H182 2H18 H 0 0 N N N 8.876  7.085   -8.886  7.554   -0.492 1.804  H182 HYC 71  
HYC H183 3H18 H 0 0 N N N 9.444  6.262   -7.394  8.682   -1.387 2.851  H183 HYC 72  
HYC H211 1H21 H 0 0 N N N 10.928 3.628   -8.333  4.926   -3.056 1.589  H211 HYC 73  
HYC H212 2H21 H 0 0 N N N 12.537 3.364   -7.658  5.477   -1.369 1.722  H212 HYC 74  
HYC H221 1H22 H 0 0 N N N 13.377 2.645   -9.787  4.286   -0.815 -0.381 H221 HYC 75  
HYC H222 2H22 H 0 0 N N N 11.731 2.927   -10.530 3.735   -2.502 -0.514 H222 HYC 76  
HYC H231 1H23 H 0 0 N N N 11.716 0.578   -10.136 2.550   -2.286 1.653  H231 HYC 77  
HYC H232 2H23 H 0 0 N N N 10.941 1.199   -8.671  3.101   -0.598 1.786  H232 HYC 78  
HYC H241 1H24 H 0 0 N N N 12.911 1.054   -7.390  1.910   -0.044 -0.317 H241 HYC 79  
HYC H242 2H24 H 0 0 N N N 13.956 0.952   -8.853  1.360   -1.731 -0.450 H242 HYC 80  
HYC H251 1H25 H 0 0 N N N 13.017 -1.186  -9.390  0.174   -1.515 1.717  H251 HYC 81  
HYC H252 2H25 H 0 0 N N N 11.950 -1.091  -7.921  0.725   0.172  1.850  H252 HYC 82  
HYC H261 1H26 H 0 0 N N N 14.655 -0.647  -7.070  -0.465  0.726  -0.253 H261 HYC 83  
HYC H262 2H26 H 0 0 N N N 14.699 -1.991  -8.150  -1.016  -0.961 -0.386 H262 HYC 84  
HYC H271 1H27 H 0 0 N N N 12.622 -2.944  -7.128  -2.201  -0.745 1.781  H271 HYC 85  
HYC H272 2H27 H 0 0 N N N 12.554 -1.578  -6.028  -1.651  0.943  1.914  H272 HYC 86  
HYC H281 1H28 H 0 0 N N N 15.213 -2.794  -6.333  -2.841  1.497  -0.189 H281 HYC 87  
HYC H282 2H28 H 0 0 N N N 13.898 -3.831  -5.452  -3.392  -0.190 -0.322 H282 HYC 88  
HYC H31  H31  H 0 1 N N N 16.893 -6.553  -1.115  -9.914  1.906  -0.898 H31  HYC 89  
HYC H32  H32  H 0 1 N N N 16.215 -6.205  -4.157  -10.173 0.739  1.931  H32  HYC 90  
HYC HO21 1HO2 H 0 0 N N N 17.651 -7.369  -4.562  -11.536 2.569  2.122  HO21 HYC 91  
HYC H33  H33  H 0 1 N N N 17.807 -4.533  -4.115  -8.663  2.362  2.721  H33  HYC 92  
HYC HO31 1HO3 H 0 0 N N N 19.421 -5.329  -3.401  -10.032 4.082  2.003  HO31 HYC 93  
HYC H34  H34  H 0 1 N N N 17.597 -3.793  -1.439  -7.463  2.920  0.120  H34  HYC 94  
HYC H351 1H35 H 0 0 N N N 16.950 -1.941  -2.829  -6.846  0.741  2.169  H351 HYC 95  
HYC H352 2H35 H 0 0 N N N 15.466 -2.387  -2.087  -6.295  2.428  2.302  H352 HYC 96  
HYC H42  H42  H 0 1 N N N 15.565 -8.740  2.387   -14.282 0.724  -2.502 H42  HYC 97  
HYC HN41 1HN4 H 0 0 N N N 11.678 -9.915  -0.808  -12.434 -4.155 -1.704 HN41 HYC 98  
HYC HN42 2HN4 H 0 0 N N N 11.799 -10.579 0.679   -13.908 -3.820 -2.438 HN42 HYC 99  
HYC H48  H48  H 0 1 N N N 14.134 -7.225  -3.774  -8.817  -1.571 0.191  H48  HYC 100 
# 
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 
HYC C1  C2   DOUB Y N 1   
HYC C1  C10  SING Y N 2   
HYC C1  H1   SING N N 3   
HYC C2  C3   SING Y N 4   
HYC C2  H2   SING N N 5   
HYC C3  O3   SING N N 6   
HYC C3  C4   DOUB Y N 7   
HYC O3  HO3  SING N N 8   
HYC C4  C5   SING Y N 9   
HYC C4  H4   SING N N 10  
HYC C5  C6   SING N N 11  
HYC C5  C10  DOUB Y N 12  
HYC C6  C7   SING N N 13  
HYC C6  H61  SING N N 14  
HYC C6  H62  SING N N 15  
HYC C7  C8   SING N N 16  
HYC C7  H71  SING N N 17  
HYC C7  H72  SING N N 18  
HYC C8  C9   SING N N 19  
HYC C8  C14  SING N N 20  
HYC C8  H8   SING N N 21  
HYC C9  C10  SING N N 22  
HYC C9  C11  SING N N 23  
HYC C9  H9   SING N N 24  
HYC C11 C12  SING N N 25  
HYC C11 H111 SING N N 26  
HYC C11 H112 SING N N 27  
HYC C12 C13  SING N N 28  
HYC C12 H121 SING N N 29  
HYC C12 H122 SING N N 30  
HYC C13 C14  SING N N 31  
HYC C13 C17  SING N N 32  
HYC C13 C18  SING N N 33  
HYC C14 C15  SING N N 34  
HYC C14 H14  SING N N 35  
HYC C15 C16  SING N N 36  
HYC C15 H151 SING N N 37  
HYC C15 H152 SING N N 38  
HYC C16 C17  SING N N 39  
HYC C16 C21  SING N N 40  
HYC C16 H161 SING N N 41  
HYC C17 O17  SING N N 42  
HYC C17 H17  SING N N 43  
HYC O17 HO7  SING N N 44  
HYC C18 H181 SING N N 45  
HYC C18 H182 SING N N 46  
HYC C18 H183 SING N N 47  
HYC C21 C22  SING N N 48  
HYC C21 H211 SING N N 49  
HYC C21 H212 SING N N 50  
HYC C22 C23  SING N N 51  
HYC C22 H221 SING N N 52  
HYC C22 H222 SING N N 53  
HYC C23 C24  SING N N 54  
HYC C23 H231 SING N N 55  
HYC C23 H232 SING N N 56  
HYC C24 C25  SING N N 57  
HYC C24 H241 SING N N 58  
HYC C24 H242 SING N N 59  
HYC C25 C26  SING N N 60  
HYC C25 H251 SING N N 61  
HYC C25 H252 SING N N 62  
HYC C26 C27  SING N N 63  
HYC C26 H261 SING N N 64  
HYC C26 H262 SING N N 65  
HYC C27 C28  SING N N 66  
HYC C27 H271 SING N N 67  
HYC C27 H272 SING N N 68  
HYC C28 C36  SING N N 69  
HYC C28 H281 SING N N 70  
HYC C28 H282 SING N N 71  
HYC C31 C32  SING N N 72  
HYC C31 O34  SING N N 73  
HYC C31 N49  SING N N 74  
HYC C31 H31  SING N N 75  
HYC C32 O32  SING N N 76  
HYC C32 C33  SING N N 77  
HYC C32 H32  SING N N 78  
HYC O32 HO21 SING N N 79  
HYC C33 O33  SING N N 80  
HYC C33 C34  SING N N 81  
HYC C33 H33  SING N N 82  
HYC O33 HO31 SING N N 83  
HYC C34 O34  SING N N 84  
HYC C34 C35  SING N N 85  
HYC C34 H34  SING N N 86  
HYC C35 O35  SING N N 87  
HYC C35 H351 SING N N 88  
HYC C35 H352 SING N N 89  
HYC O35 C36  SING N N 90  
HYC C36 O36  DOUB N N 91  
HYC N41 C42  DOUB Y N 92  
HYC N41 C46  SING Y N 93  
HYC C42 N43  SING Y N 94  
HYC C42 H42  SING N N 95  
HYC N43 C44  DOUB Y N 96  
HYC C44 C45  SING Y N 97  
HYC C44 N49  SING Y N 98  
HYC C45 C46  DOUB Y N 99  
HYC C45 N47  SING Y N 100 
HYC C46 N46  SING N N 101 
HYC N46 HN41 SING N N 102 
HYC N46 HN42 SING N N 103 
HYC N47 C48  DOUB Y N 104 
HYC C48 N49  SING Y N 105 
HYC C48 H48  SING N N 106 
# 
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 
HYC SMILES           ACDLabs              10.04 O=C(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCCCCCCC6CC5C7CCc4cc(O)ccc4C7CCC5(C)C6O 
HYC InChI            InChI                1.02b 
;InChI=1/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/m0/s1/f/h38H2
;
HYC InChIKey         InChI                1.02b CKSDYJASHNGOOS-AHDWZKIGDL 
HYC SMILES_CANONICAL CACTVS               3.341 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H]2O 
HYC SMILES           CACTVS               3.341 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](CCCCCCCCC(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)[CH]2O 
HYC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)CCCCCCCCC(=O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O 
HYC SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC3c4ccc(cc4CCC3C1CC(C2O)CCCCCCCCC(=O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)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 
HYC "SYSTEMATIC NAME" ACDLabs              10.04 "5'-O-{9-[(9beta,13alpha,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]nonanoyl}adenosine"                                                                                          
HYC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate" 
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