data_HOL
# 
_chem_comp.id                                    HOL 
_chem_comp.name                                  "CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA-D-GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C36 H62 N O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-18 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        683.853 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     HOL 
_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        1SP6 
_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 
HOL P      P    P 0 1 N N N -0.688 -5.835 6.132  0.164  2.102  8.687  P      HOL 1   
HOL OP1    O1P  O 0 1 N N N 0.296  -5.961 5.034  -0.584 3.366  8.378  OP1    HOL 2   
HOL OP2    O2P  O 0 1 N N N -0.442 -6.410 7.472  1.740  2.125  8.323  OP2    HOL 3   
HOL "O5'"  O5*  O 0 1 N N N -1.157 -4.299 6.249  -0.386 0.780  7.931  "O5'"  HOL 4   
HOL "C5'"  C5*  C 0 1 N N N -1.431 -3.797 7.539  0.267  -0.455 8.169  "C5'"  HOL 5   
HOL "C4'"  C4*  C 0 1 N N R -1.679 -2.291 7.561  0.805  -0.984 6.846  "C4'"  HOL 6   
HOL "C3'"  C3*  C 0 1 N N S -1.872 -1.854 9.010  1.538  -2.311 6.999  "C3'"  HOL 7   
HOL "C2'"  C2*  C 0 1 N N N -2.590 -0.547 8.686  2.979  -1.888 7.195  "C2'"  HOL 8   
HOL "C1'"  C1*  C 0 1 N N S -3.042 -0.539 7.229  3.071  -0.634 6.342  "C1'"  HOL 9   
HOL "O4'"  O4*  O 0 1 N N N -2.903 -1.918 6.970  1.770  -0.032 6.357  "O4'"  HOL 10  
HOL O1     O1   O 0 1 N N N -2.113 0.042  6.309  3.448  -0.993 5.018  O1     HOL 11  
HOL C2     C2   C 0 1 N N N -1.938 1.461  6.291  3.549  0.149  4.176  C2     HOL 12  
HOL C3     C3   C 0 1 N N N -2.039 2.010  4.870  3.927  -0.309 2.773  C3     HOL 13  
HOL C4     C4   C 0 1 N N N -3.335 1.551  4.207  4.078  0.849  1.795  C4     HOL 14  
HOL N5     N5   N 0 1 N N N -3.159 0.349  3.419  2.867  1.626  1.667  N5     HOL 15  
HOL C6     C6   C 0 1 N N N -3.950 -0.604 2.919  2.784  2.970  1.964  C6     HOL 16  
HOL O8     O8   O 0 1 N N N -3.428 -1.455 1.952  1.510  3.422  1.742  O8     HOL 17  
HOL C9     C9   C 0 1 N N S -2.088 -1.520 1.516  1.074  4.501  2.562  C9     HOL 18  
HOL C14    C14  C 0 1 N N N -1.341 -2.780 1.942  -0.344 4.899  2.169  C14    HOL 19  
HOL C13    C13  C 0 1 N N N 0.142  -2.808 1.581  -0.875 6.016  3.067  C13    HOL 20  
HOL C12    C12  C 0 1 N N R 0.379  -2.651 0.082  -0.822 5.694  4.590  C12    HOL 21  
HOL C11    C11  C 0 1 N N N -0.556 -1.591 -0.452 0.570  5.149  4.940  C11    HOL 22  
HOL C10    C10  C 0 1 N N N -1.997 -1.522 -0.007 1.145  4.088  4.030  C10    HOL 23  
HOL C16    C16  C 0 1 N N N -0.091 -0.617 -1.344 1.278  5.578  6.000  C16    HOL 24  
HOL C17    C17  C 0 1 N N N 1.403  -0.492 -1.527 0.806  6.601  6.982  C17    HOL 25  
HOL C18    C18  C 0 1 N N S 2.318  -1.692 -1.300 -0.697 6.903  6.881  C18    HOL 26  
HOL C19    C19  C 0 1 N N S 1.873  -2.352 0.002  -1.120 7.026  5.388  C19    HOL 27  
HOL C20    C20  C 0 1 N N N 2.829  -3.507 0.288  -2.570 7.557  5.216  C20    HOL 28  
HOL C21    C21  C 0 1 N N N 4.234  -2.947 0.487  -2.885 8.798  6.071  C21    HOL 29  
HOL C22    C22  C 0 1 N N R 4.781  -2.367 -0.814 -2.537 8.566  7.548  C22    HOL 30  
HOL C23    C23  C 0 1 N N S 3.781  -1.273 -1.177 -1.041 8.201  7.619  C23    HOL 31  
HOL C25    C25  C 0 1 N N N 4.678  -0.416 -2.064 -0.711 8.312  9.104  C25    HOL 32  
HOL C26    C26  C 0 1 N N N 6.134  -0.826 -1.860 -1.592 9.474  9.599  C26    HOL 33  
HOL C27    C27  C 0 1 N N R 6.177  -1.770 -0.661 -2.522 9.845  8.419  C27    HOL 34  
HOL C28    C28  C 0 1 N N R 7.453  -2.604 -0.754 -3.875 10.373 8.875  C28    HOL 35  
HOL C29    C29  C 0 1 N N N 7.618  -3.560 0.424  -4.770 10.646 7.660  C29    HOL 36  
HOL C30    C30  C 0 1 N N N 8.701  -1.728 -0.699 -3.760 11.660 9.719  C30    HOL 37  
HOL C31    C31  C 0 1 N N N 9.975  -2.250 -1.357 -3.044 12.841 9.051  C31    HOL 38  
HOL C32    C32  C 0 1 N N N 10.905 -1.171 -1.903 -2.896 14.062 9.965  C32    HOL 39  
HOL C33    C33  C 0 1 N N N 12.020 -1.805 -2.730 -2.240 15.272 9.270  C33    HOL 40  
HOL C34    C34  C 0 1 N N N 13.017 -0.688 -3.026 -3.001 15.714 8.019  C34    HOL 41  
HOL C35    C35  C 0 1 N N N 11.602 -2.349 -4.093 -0.794 14.935 8.899  C35    HOL 42  
HOL C24    C24  C 0 1 N N N 4.838  -3.461 -1.878 -3.477 7.491  8.148  C24    HOL 43  
HOL C15    C15  C 0 1 N N N 0.129  -4.027 -0.526 -1.862 4.596  4.919  C15    HOL 44  
HOL O7     O7   O 0 1 N N N -5.175 -0.622 3.024  3.705  3.673  2.368  O7     HOL 45  
HOL "O3'"  O3*  O 0 1 N N N -0.814 -1.527 9.882  1.416  -3.074 5.801  "O3'"  HOL 46  
HOL OP3    O3P  O 0 1 N Y N ?      ?      ?      0.149  1.662  10.243 OP3    HOL 47  
HOL HOP2   2HOP H 0 0 N N N -1.073 -6.329 8.176  2.284  2.886  8.618  HOP2   HOL 48  
HOL "H5'"  1H5* H 0 1 N N N -0.525 -3.879 8.138  1.086  -0.298 8.871  "H5'"  HOL 49  
HOL "H5''" 2H5* H 0 0 N N N -2.272 -4.247 8.067  -0.448 -1.162 8.593  "H5''" HOL 50  
HOL "H4'"  H4*  H 0 1 N N N -0.821 -1.768 7.139  -0.009 -1.044 6.118  "H4'"  HOL 51  
HOL "H3'"  H3*  H 0 1 N N N -2.494 -2.599 9.506  1.156  -2.927 7.817  "H3'"  HOL 52  
HOL "H2'"  1H2* H 0 1 N N N -3.403 -0.318 9.376  3.136  -1.625 8.247  "H2'"  HOL 53  
HOL "H2''" 2H2* H 0 0 N N N -1.891 0.289  8.731  3.699  -2.656 6.898  "H2''" HOL 54  
HOL "H1'"  H1*  H 0 1 N N N -3.898 0.066  6.928  3.809  0.077  6.725  "H1'"  HOL 55  
HOL H21    1H2  H 0 1 N N N -2.739 2.028  6.766  4.307  0.818  4.594  H21    HOL 56  
HOL H22    2H2  H 0 1 N N N -1.012 1.708  6.812  2.582  0.663  4.171  H22    HOL 57  
HOL H31    1H3  H 0 1 N N N -2.072 3.100  4.891  3.157  -0.997 2.403  H31    HOL 58  
HOL H32    2H3  H 0 1 N N N -1.240 1.531  4.305  4.854  -0.894 2.819  H32    HOL 59  
HOL H41    1H4  H 0 1 N N N -4.132 1.441  4.943  4.860  1.533  2.140  H41    HOL 60  
HOL H42    2H4  H 0 1 N N N -3.561 2.376  3.532  4.353  0.490  0.798  H42    HOL 61  
HOL H5     H5   H 0 1 N N N -2.249 0.404  2.981  2.029  1.156  1.339  H5     HOL 62  
HOL H9     9H   H 0 1 N N N -1.480 -0.712 1.923  1.756  5.341  2.381  H9     HOL 63  
HOL H141   1H14 H 0 0 N N N -1.797 -3.703 1.585  -1.008 4.027  2.204  H141   HOL 64  
HOL H142   2H14 H 0 0 N N N -1.408 -2.896 3.024  -0.354 5.228  1.122  H142   HOL 65  
HOL H131   1H13 H 0 0 N N N 0.524  -3.776 1.906  -0.286 6.920  2.862  H131   HOL 66  
HOL H132   2H13 H 0 0 N N N 0.733  -2.075 2.133  -1.903 6.242  2.760  H132   HOL 67  
HOL H101   1H10 H 0 0 N N N -2.567 -0.664 -0.368 2.189  3.861  4.281  H101   HOL 68  
HOL H102   2H10 H 0 0 N N N -2.603 -2.314 -0.445 0.607  3.144  4.182  H102   HOL 69  
HOL H16    6H1  H 0 1 N N N -0.723 0.180  -1.706 2.268  5.169  6.184  H16    HOL 70  
HOL H171   1H17 H 0 0 N N N 1.721  0.229  -0.772 1.032  6.248  7.995  H171   HOL 71  
HOL H172   2H17 H 0 0 N N N 1.571  -0.007 -2.488 1.395  7.514  6.826  H172   HOL 72  
HOL H18    8H1  H 0 1 N N N 2.145  -2.434 -2.080 -1.235 6.069  7.347  H18    HOL 73  
HOL H19    9H1  H 0 1 N N N 2.017  -1.441 0.585  -0.473 7.808  4.958  H19    HOL 74  
HOL H201   1H20 H 0 0 N N N 2.748  -4.179 -0.567 -3.297 6.778  5.463  H201   HOL 75  
HOL H202   2H20 H 0 0 N N N 2.593  -4.101 1.170  -2.746 7.817  4.167  H202   HOL 76  
HOL H211   1H21 H 0 0 N N N 4.866  -3.801 0.735  -2.314 9.648  5.676  H211   HOL 77  
HOL H212   2H21 H 0 0 N N N 4.351  -2.262 1.328  -3.944 9.059  5.960  H212   HOL 78  
HOL H23    3H2  H 0 1 N N N 3.782  -0.714 -0.241 -0.469 9.004  7.122  H23    HOL 79  
HOL H251   1H25 H 0 0 N N N 4.354  -0.502 -3.102 0.351  8.518  9.274  H251   HOL 80  
HOL H252   2H25 H 0 0 N N N 4.637  0.639  -1.790 -0.959 7.389  9.641  H252   HOL 81  
HOL H261   1H26 H 0 0 N N N 6.550  -1.302 -2.748 -2.156 9.162  10.486 H261   HOL 82  
HOL H262   2H26 H 0 0 N N N 6.604  0.131  -1.632 -0.981 10.336 9.887  H262   HOL 83  
HOL H27    7H2  H 0 1 N N N 6.115  -1.184 0.256  -2.034 10.652 7.852  H27    HOL 84  
HOL H28    8H2  H 0 1 N N N 7.502  -3.125 -1.710 -4.372 9.597  9.473  H28    HOL 85  
HOL H291   1H29 H 0 0 N N N 6.965  -4.413 0.235  -4.245 10.422 6.724  H291   HOL 86  
HOL H292   2H29 H 0 0 N N N 7.336  -3.086 1.364  -5.077 11.696 7.633  H292   HOL 87  
HOL H293   3H29 H 0 0 N N N 8.657  -3.889 0.458  -5.677 10.034 7.695  H293   HOL 88  
HOL H301   1H30 H 0 0 N N N 8.969  -1.526 0.339  -4.765 11.987 10.015 H301   HOL 89  
HOL H302   2H30 H 0 0 N N N 8.619  -0.731 -1.131 -3.228 11.428 10.652 H302   HOL 90  
HOL H311   1H31 H 0 0 N N N 9.750  -2.915 -2.191 -2.051 12.488 8.749  H311   HOL 91  
HOL H312   2H31 H 0 0 N N N 10.509 -2.873 -0.638 -3.563 13.125 8.129  H312   HOL 92  
HOL H321   1H32 H 0 0 N N N 11.260 -0.587 -1.055 -2.314 13.785 10.853 H321   HOL 93  
HOL H322   2H32 H 0 0 N N N 10.313 -0.584 -2.606 -3.887 14.368 10.318 H322   HOL 94  
HOL H33    3H3  H 0 1 N N N 12.482 -2.627 -2.184 -2.218 16.113 9.975  H33    HOL 95  
HOL H341   1H34 H 0 0 N N N 12.599 0.107  -3.645 -3.119 14.886 7.312  H341   HOL 96  
HOL H342   2H34 H 0 0 N N N 13.853 -1.210 -3.491 -2.469 16.522 7.506  H342   HOL 97  
HOL H343   3H34 H 0 0 N N N 13.339 -0.181 -2.117 -3.996 16.094 8.270  H343   HOL 98  
HOL H351   1H35 H 0 0 N N N 10.869 -3.141 -3.946 -0.749 14.099 8.192  H351   HOL 99  
HOL H352   2H35 H 0 0 N N N 12.491 -2.703 -4.616 -0.299 15.796 8.437  H352   HOL 100 
HOL H353   3H35 H 0 0 N N N 10.980 -1.634 -4.632 -0.218 14.658 9.788  H353   HOL 101 
HOL H241   1H24 H 0 0 N N N 5.414  -3.171 -2.757 -4.517 7.696  7.878  H241   HOL 102 
HOL H242   2H24 H 0 0 N N N 3.944  -3.643 -2.472 -3.213 6.497  7.775  H242   HOL 103 
HOL H243   3H24 H 0 0 N N N 5.325  -4.372 -1.530 -3.401 7.481  9.240  H243   HOL 104 
HOL H151   1H15 H 0 0 N N N 0.376  -4.125 -1.583 -2.738 4.691  4.271  H151   HOL 105 
HOL H152   2H15 H 0 0 N N N -0.908 -4.300 -0.320 -1.430 3.602  4.771  H152   HOL 106 
HOL H153   3H15 H 0 0 N N N 0.462  -4.873 0.076  -2.191 4.678  5.959  H153   HOL 107 
HOL "HO3'" H3T  H 0 0 N Y N -0.934 -1.254 10.784 2.288  -3.064 5.378  "HO3'" HOL 108 
HOL HOP3   3HOP H 0 0 N N N -0.631 0.080  0.704  0.356  2.332  10.928 HOP3   HOL 109 
# 
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 
HOL P     OP1    DOUB N N 1   
HOL P     OP2    SING N N 2   
HOL P     "O5'"  SING N N 3   
HOL P     OP3    SING N N 4   
HOL OP2   HOP2   SING N N 5   
HOL "O5'" "C5'"  SING N N 6   
HOL "C5'" "C4'"  SING N N 7   
HOL "C5'" "H5'"  SING N N 8   
HOL "C5'" "H5''" SING N N 9   
HOL "C4'" "C3'"  SING N N 10  
HOL "C4'" "O4'"  SING N N 11  
HOL "C4'" "H4'"  SING N N 12  
HOL "C3'" "C2'"  SING N N 13  
HOL "C3'" "O3'"  SING N N 14  
HOL "C3'" "H3'"  SING N N 15  
HOL "C2'" "C1'"  SING N N 16  
HOL "C2'" "H2'"  SING N N 17  
HOL "C2'" "H2''" SING N N 18  
HOL "C1'" "O4'"  SING N N 19  
HOL "C1'" O1     SING N N 20  
HOL "C1'" "H1'"  SING N N 21  
HOL O1    C2     SING N N 22  
HOL C2    C3     SING N N 23  
HOL C2    H21    SING N N 24  
HOL C2    H22    SING N N 25  
HOL C3    C4     SING N N 26  
HOL C3    H31    SING N N 27  
HOL C3    H32    SING N N 28  
HOL C4    N5     SING N N 29  
HOL C4    H41    SING N N 30  
HOL C4    H42    SING N N 31  
HOL N5    C6     SING N N 32  
HOL N5    H5     SING N N 33  
HOL C6    O8     SING N N 34  
HOL C6    O7     DOUB N N 35  
HOL O8    C9     SING N N 36  
HOL C9    C14    SING N N 37  
HOL C9    C10    SING N N 38  
HOL C9    H9     SING N N 39  
HOL C14   C13    SING N N 40  
HOL C14   H141   SING N N 41  
HOL C14   H142   SING N N 42  
HOL C13   C12    SING N N 43  
HOL C13   H131   SING N N 44  
HOL C13   H132   SING N N 45  
HOL C12   C11    SING N N 46  
HOL C12   C19    SING N N 47  
HOL C12   C15    SING N N 48  
HOL C11   C10    SING N N 49  
HOL C11   C16    DOUB N N 50  
HOL C10   H101   SING N N 51  
HOL C10   H102   SING N N 52  
HOL C16   C17    SING N N 53  
HOL C16   H16    SING N N 54  
HOL C17   C18    SING N N 55  
HOL C17   H171   SING N N 56  
HOL C17   H172   SING N N 57  
HOL C18   C19    SING N N 58  
HOL C18   C23    SING N N 59  
HOL C18   H18    SING N N 60  
HOL C19   C20    SING N N 61  
HOL C19   H19    SING N N 62  
HOL C20   C21    SING N N 63  
HOL C20   H201   SING N N 64  
HOL C20   H202   SING N N 65  
HOL C21   C22    SING N N 66  
HOL C21   H211   SING N N 67  
HOL C21   H212   SING N N 68  
HOL C22   C23    SING N N 69  
HOL C22   C27    SING N N 70  
HOL C22   C24    SING N N 71  
HOL C23   C25    SING N N 72  
HOL C23   H23    SING N N 73  
HOL C25   C26    SING N N 74  
HOL C25   H251   SING N N 75  
HOL C25   H252   SING N N 76  
HOL C26   C27    SING N N 77  
HOL C26   H261   SING N N 78  
HOL C26   H262   SING N N 79  
HOL C27   C28    SING N N 80  
HOL C27   H27    SING N N 81  
HOL C28   C29    SING N N 82  
HOL C28   C30    SING N N 83  
HOL C28   H28    SING N N 84  
HOL C29   H291   SING N N 85  
HOL C29   H292   SING N N 86  
HOL C29   H293   SING N N 87  
HOL C30   C31    SING N N 88  
HOL C30   H301   SING N N 89  
HOL C30   H302   SING N N 90  
HOL C31   C32    SING N N 91  
HOL C31   H311   SING N N 92  
HOL C31   H312   SING N N 93  
HOL C32   C33    SING N N 94  
HOL C32   H321   SING N N 95  
HOL C32   H322   SING N N 96  
HOL C33   C34    SING N N 97  
HOL C33   C35    SING N N 98  
HOL C33   H33    SING N N 99  
HOL C34   H341   SING N N 100 
HOL C34   H342   SING N N 101 
HOL C34   H343   SING N N 102 
HOL C35   H351   SING N N 103 
HOL C35   H352   SING N N 104 
HOL C35   H353   SING N N 105 
HOL C24   H241   SING N N 106 
HOL C24   H242   SING N N 107 
HOL C24   H243   SING N N 108 
HOL C15   H151   SING N N 109 
HOL C15   H152   SING N N 110 
HOL C15   H153   SING N N 111 
HOL "O3'" "HO3'" SING N N 112 
HOL OP3   HOP3   SING N N 113 
# 
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 
HOL SMILES           ACDLabs              10.04 "O=P(O)(O)OCC5OC(OCCCNC(=O)OC3CC2=CCC1C4CCC(C(C)CCCC(C)C)C4(C)CCC1C2(C)CC3)CC5O" 
HOL InChI            InChI                1.02b 
;InChI=1/C36H62NO9P/c1-23(2)8-6-9-24(3)28-12-13-29-27-11-10-25-20-26(14-16-35(25,4)30(27)15-17-36(28,29)5)45-34(39)37-18-7-19-43-33-21-31(38)32(46-33)22-44-47(40,41)42/h10,23-24,26-33,38H,6-9,11-22H2,1-5H3,(H,37,39)(H2,40,41,42)/t24-,26+,27+,28-,29+,30+,31+,32-,33+,35+,36-/m1/s1/f/h37,40-41H
;
HOL InChIKey         InChI                1.02b DLOGQQLENLVKDG-VNIVEHDUDY 
HOL SMILES_CANONICAL CACTVS               3.341 "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)NCCCO[C@@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5" 
HOL SMILES           CACTVS               3.341 "CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)NCCCO[CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5" 
HOL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCCO[C@@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)C)C" 
HOL SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCCOC5CC(C(O5)COP(=O)(O)O)O)C)C" 
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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 
HOL "SYSTEMATIC NAME" ACDLabs              10.04 "(3alpha,8alpha)-cholest-5-en-3-yl {3-[(2-deoxy-5-O-phosphono-alpha-D-erythro-pentofuranosyl)oxy]propyl}carbamate" 
HOL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(2S,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxypropyl]carbamate" 
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