data_MRR
# 
_chem_comp.id                                    MRR 
_chem_comp.name                                  "(R)-2-METHYLMYRISTOYL-COENZYME A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAC 
_chem_comp.formula                               "C36 H64 N7 O17 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
"[5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-METHYLTETRADECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-22 
_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                        991.916 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MRR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
MRR O7A    O7A    O 0 1 N N N -32.170 24.913 -28.813 -11.479 -0.119  2.062  O7A    MRR 1   
MRR P3B    "P3'A" P 0 1 N N N -32.203 26.258 -28.113 -11.982 -1.348  1.153  P3B    MRR 2   
MRR O8A    O8A    O 0 1 N N N -32.618 27.423 -28.976 -12.417 -2.461  2.026  O8A    MRR 3   
MRR O9A    O9A    O 0 1 N N N -30.985 26.535 -27.261 -13.218 -0.868  0.239  O9A    MRR 4   
MRR O3B    "O3'A" O 0 1 N N N -33.365 26.134 -26.999 -10.777 -1.845  0.208  O3B    MRR 5   
MRR C3B    "C3'A" C 0 1 N N S -34.707 25.764 -27.310 -9.577  -2.429  0.720  C3B    MRR 6   
MRR C2B    "C2'A" C 0 1 N N R -35.100 24.483 -26.587 -9.376  -3.848  0.141  C2B    MRR 7   
MRR O2B    "O2'A" O 0 1 N N N -33.969 23.628 -26.388 -10.446 -4.183  -0.745 O2B    MRR 8   
MRR C1B    "C1'A" C 0 1 N N R -35.666 24.991 -25.269 -8.042  -3.753  -0.631 C1B    MRR 9   
MRR N9A    N9A    N 0 1 Y N N -36.710 24.116 -24.667 -7.279  -4.995  -0.486 N9A    MRR 10  
MRR C4A    C4A    C 0 1 Y N N -36.534 23.344 -23.585 -7.417  -6.126  -1.249 C4A    MRR 11  
MRR N3A    N3A    N 0 1 Y N N -35.463 23.105 -22.777 -8.190  -6.481  -2.271 N3A    MRR 12  
MRR C2A    C2A    C 0 1 Y N N -35.530 22.262 -21.729 -8.085  -7.678  -2.808 C2A    MRR 13  
MRR N1A    N1A    N 0 1 Y N N -36.657 21.603 -21.415 -7.222  -8.578  -2.371 N1A    MRR 14  
MRR C6A    C6A    C 0 1 Y N N -37.779 21.768 -22.154 -6.408  -8.314  -1.355 C6A    MRR 15  
MRR N6A    N6A    N 0 1 N N N -38.909 21.098 -21.817 -5.508  -9.263  -0.904 N6A    MRR 16  
MRR C5A    C5A    C 0 1 Y N N -37.735 22.701 -23.322 -6.483  -7.048  -0.748 C5A    MRR 17  
MRR N7A    N7A    N 0 1 Y N N -38.625 23.109 -24.256 -5.835  -6.443  0.276  N7A    MRR 18  
MRR C8A    C8A    C 0 1 Y N N -37.986 23.981 -25.073 -6.297  -5.235  0.428  C8A    MRR 19  
MRR O4B    "O4'A" O 0 1 N N N -36.193 26.295 -25.547 -7.336  -2.654  -0.015 O4B    MRR 20  
MRR C4B    "C4'A" C 0 1 N N R -35.622 26.836 -26.744 -8.341  -1.645  0.228  C4B    MRR 21  
MRR C5B    "C5'A" C 0 1 N N N -36.717 27.207 -27.741 -7.866  -0.669  1.307  C5B    MRR 22  
MRR O5B    "O5'A" O 0 1 N N N -36.133 27.635 -28.974 -6.797  0.127   0.791  O5B    MRR 23  
MRR P1A    P1A    P 0 1 N N R -36.831 28.759 -29.911 -6.053  1.263   1.656  P1A    MRR 24  
MRR O1A    O1A    O 0 1 N N N -35.783 29.295 -30.862 -7.054  2.221   2.177  O1A    MRR 25  
MRR O2A    O2A    O 0 1 N N N -38.094 28.127 -30.461 -5.276  0.577   2.888  O2A    MRR 26  
MRR O3A    O3A    O 0 1 N N N -37.225 29.922 -28.838 -4.998  2.043   0.724  O3A    MRR 27  
MRR P2A    P2A    P 0 1 N N S -37.046 31.524 -29.035 -4.188  3.427   0.867  P2A    MRR 28  
MRR O4A    O4A    O 0 1 N N N -37.565 32.225 -27.798 -5.070  4.455   1.464  O4A    MRR 29  
MRR O5A    O5A    O 0 1 N N N -35.635 31.847 -29.479 -2.907  3.204   1.815  O5A    MRR 30  
MRR O6A    O6A    O 0 1 N N N -38.064 31.851 -30.247 -3.702  3.917   -0.587 O6A    MRR 31  
MRR CCP    C12P   C 0 1 N N N -39.483 31.859 -30.054 -3.046  5.168   -0.808 CCP    MRR 32  
MRR CBP    C11P   C 0 1 N N N -40.226 31.781 -31.388 -2.722  5.318   -2.296 CBP    MRR 33  
MRR CDP    C13P   C 0 1 N N N -41.725 31.781 -31.095 -1.803  4.176   -2.735 CDP    MRR 34  
MRR CEP    C14P   C 0 1 N N N -39.868 33.003 -32.239 -4.018  5.270   -3.108 CEP    MRR 35  
MRR CAP    C10P   C 0 1 N N R -39.820 30.475 -32.106 -2.020  6.657   -2.532 CAP    MRR 36  
MRR OAP    O10P   O 0 1 N N N -40.112 29.335 -31.276 -2.926  7.725   -2.249 OAP    MRR 37  
MRR C9P    C9P    C 0 1 N N N -40.428 30.288 -33.485 -0.820  6.762   -1.628 C9P    MRR 38  
MRR O9P    O9P    O 0 1 N N N -39.974 30.898 -34.441 -0.811  7.569   -0.723 O9P    MRR 39  
MRR N8P    N8P    N 0 1 N N N -41.442 29.421 -33.591 0.244   5.958   -1.824 N8P    MRR 40  
MRR C7P    C7P    C 0 1 N N N -42.219 29.027 -34.766 1.370   5.992   -0.887 C7P    MRR 41  
MRR C6P    C6P    C 0 1 N N N -43.143 30.190 -35.157 2.437   4.991   -1.337 C6P    MRR 42  
MRR C5P    C5P    C 0 1 N N N -43.964 30.714 -33.997 3.596   5.026   -0.373 C5P    MRR 43  
MRR O5P    O5P    O 0 1 N N N -44.448 29.951 -33.177 3.570   5.777   0.579  O5P    MRR 44  
MRR N4P    N4P    N 0 1 N N N -44.127 32.034 -33.942 4.660   4.223   -0.570 N4P    MRR 45  
MRR C3P    C3P    C 0 1 N N N -44.844 32.826 -32.946 5.786   4.257   0.367  C3P    MRR 46  
MRR C2P    C2P    C 0 1 N N N -46.336 32.508 -33.029 6.853   3.256   -0.082 C2P    MRR 47  
MRR S1P    S1P    S 0 1 N N N -47.117 33.401 -31.722 8.244   3.298   1.075  S1P    MRR 48  
MRR C1     C1     C 0 1 N N N -47.901 34.732 -32.377 9.262   2.122   0.359  C1     MRR 49  
MRR O1     O1     O 0 1 N N N -47.782 34.940 -33.574 8.912   1.553   -0.654 O1     MRR 50  
MRR C2     C2     C 0 1 N N R -48.761 35.653 -31.539 10.591  1.793   0.987  C2     MRR 51  
MRR C13    C13    C 0 1 N N N -49.018 36.954 -32.300 11.458  3.052   1.034  C13    MRR 52  
MRR C3     C3     C 0 1 N N N -48.150 35.921 -30.164 11.296  0.719   0.156  C3     MRR 53  
MRR C4     C4     C 0 1 N N N -48.953 35.220 -29.077 12.587  0.295   0.860  C4     MRR 54  
MRR C5     C5     C 0 1 N N N -49.147 36.135 -27.875 13.292  -0.779  0.029  C5     MRR 55  
MRR C6     C6     C 0 1 N N N ?       ?      ?       14.583  -1.202  0.732  C6     MRR 56  
MRR C7     C7     C 0 1 N N N ?       ?      ?       15.288  -2.276  -0.099 C7     MRR 57  
MRR C8     C8     C 0 1 N N N ?       ?      ?       16.579  -2.700  0.605  C8     MRR 58  
MRR C9     C9     C 0 1 N N N ?       ?      ?       17.284  -3.774  -0.226 C9     MRR 59  
MRR C10    C10    C 0 1 N N N ?       ?      ?       18.575  -4.197  0.477  C10    MRR 60  
MRR C11    C11    C 0 1 N N N ?       ?      ?       19.280  -5.271  -0.354 C11    MRR 61  
MRR C12    C12    C 0 1 N N N ?       ?      ?       20.570  -5.695  0.350  C12    MRR 62  
MRR C14    C14    C 0 1 N N N ?       ?      ?       21.275  -6.769  -0.481 C14    MRR 63  
MRR C15    C15    C 0 1 N N N ?       ?      ?       22.566  -7.193  0.222  C15    MRR 64  
MRR HO7    HO7    H 0 1 N N N -32.163 25.045 -29.754 -11.178 0.648   1.556  HO7    MRR 65  
MRR HO9    HO9    H 0 1 N N N -30.216 26.593 -27.816 -13.981 -0.555  0.743  HO9    MRR 66  
MRR "H3'"  "H3'"  H 0 1 N N N -34.789 25.637 -28.400 -9.604  -2.461  1.809  "H3'"  MRR 67  
MRR "H2'"  "H2'"  H 0 1 N N N -35.818 23.869 -27.150 -9.303  -4.581  0.945  "H2'"  MRR 68  
MRR H3     H3     H 0 1 N N N -33.563 23.439 -27.226 -10.370 -5.064  -1.137 H3     MRR 69  
MRR "H1'"  "H1'"  H 0 1 N N N -34.865 25.005 -24.515 -8.228  -3.543  -1.685 "H1'"  MRR 70  
MRR H4     H4     H 0 1 N N N -34.650 22.111 -21.122 -8.728  -7.934  -3.637 H4     MRR 71  
MRR HN61   HN61   H 0 0 N N N -38.918 20.933 -20.831 -5.466  -10.133 -1.331 HN61   MRR 72  
MRR HN62   HN62   H 0 0 N N N -39.708 21.643 -22.071 -4.919  -9.059  -0.161 HN62   MRR 73  
MRR H8     H8     H 0 1 N N N -38.431 24.488 -25.917 -5.954  -4.530  1.170  H8     MRR 74  
MRR "H4'"  "H4'"  H 0 1 N N N -35.059 27.758 -26.536 -8.573  -1.110  -0.693 "H4'"  MRR 75  
MRR "H5'1" "H5'1" H 0 0 N N N -37.353 26.328 -27.926 -8.692  -0.022  1.600  "H5'1" MRR 76  
MRR "H5'2" "H5'2" H 0 0 N N N -37.322 28.026 -27.325 -7.516  -1.229  2.174  "H5'2" MRR 77  
MRR HO2    HO2    H 0 1 N N N -38.716 27.995 -29.755 -4.604  -0.064  2.621  HO2    MRR 78  
MRR HO5    HO5    H 0 1 N N N -35.608 31.915 -30.426 -2.283  2.542   1.485  HO5    MRR 79  
MRR H201   H201   H 0 0 N N N -39.763 30.991 -29.440 -3.701  5.981   -0.495 H201   MRR 80  
MRR H202   H202   H 0 0 N N N -39.761 32.799 -29.555 -2.123  5.202   -0.230 H202   MRR 81  
MRR H181   H181   H 0 0 N N N -41.886 31.781 -30.007 -2.343  3.231   -2.674 H181   MRR 82  
MRR H182   H182   H 0 0 N N N -42.184 32.679 -31.534 -1.480  4.344   -3.762 H182   MRR 83  
MRR H183   H183   H 0 0 N N N -42.184 30.883 -31.533 -0.931  4.139   -2.082 H183   MRR 84  
MRR H191   H191   H 0 0 N N N -39.782 33.889 -31.592 -4.647  6.119   -2.838 H191   MRR 85  
MRR H192   H192   H 0 0 N N N -38.909 32.827 -32.748 -3.782  5.316   -4.171 H192   MRR 86  
MRR H193   H193   H 0 0 N N N -40.656 33.171 -32.988 -4.548  4.343   -2.893 H193   MRR 87  
MRR H10    H10    H 0 1 N N N -38.736 30.562 -32.273 -1.699  6.720   -3.572 H10    MRR 88  
MRR H1     H1     H 0 1 N N N -40.176 28.557 -31.817 -3.254  7.732   -1.339 H1     MRR 89  
MRR HN8    HN8    H 0 1 N N N -41.709 28.975 -32.737 0.264   5.358   -2.585 HN8    MRR 90  
MRR H171   H171   H 0 0 N N N -41.540 28.795 -35.600 1.797   6.995   -0.869 H171   MRR 91  
MRR H172   H172   H 0 0 N N N -42.818 28.133 -34.537 1.021   5.727   0.111  H172   MRR 92  
MRR H161   H161   H 0 0 N N N -42.520 31.013 -35.538 2.010   3.989   -1.355 H161   MRR 93  
MRR H162   H162   H 0 0 N N N -43.846 29.812 -35.914 2.787   5.256   -2.335 H162   MRR 94  
MRR HN4    HN4    H 0 1 N N N -43.701 32.554 -34.683 4.680   3.622   -1.331 HN4    MRR 95  
MRR H11    H11    H 0 1 N N N -44.470 32.579 -31.941 6.213   5.259   0.386  H11    MRR 96  
MRR H12    H12    H 0 1 N N N -44.684 33.897 -33.141 5.437   3.992   1.365  H12    MRR 97  
MRR H21    H21    H 0 1 N N N -46.741 32.820 -34.003 6.426   2.253   -0.101 H21    MRR 98  
MRR H22    H22    H 0 1 N N N -46.515 31.427 -32.931 7.202   3.521   -1.080 H22    MRR 99  
MRR H2     H2     H 0 1 N N N -49.723 35.151 -31.357 10.433  1.423   2.000  H2     MRR 100 
MRR H131   H131   H 0 0 N N N -49.080 37.790 -31.588 11.617  3.422   0.022  H131   MRR 101 
MRR H132   H132   H 0 0 N N N -48.194 37.134 -33.006 10.956  3.817   1.626  H132   MRR 102 
MRR H133   H133   H 0 0 N N N -49.965 36.874 -32.854 12.420  2.814   1.489  H133   MRR 103 
MRR H31    H31    H 0 1 N N N -47.117 35.543 -30.149 10.641  -0.145  0.048  H31    MRR 104 
MRR H32    H32    H 0 1 N N N -48.163 37.004 -29.974 11.534  1.120   -0.829 H32    MRR 105 
MRR H41    H41    H 0 1 N N N -49.938 34.943 -29.480 13.242  1.160   0.968  H41    MRR 106 
MRR H42    H42    H 0 1 N N N -48.404 34.323 -28.754 12.349  -0.106  1.845  H42    MRR 107 
MRR H51    H51    H 0 1 N N N -48.997 37.217 -28.006 12.637  -1.643  -0.079 H51    MRR 108 
MRR H52    H52    H 0 1 N N N -50.123 36.288 -27.392 13.530  -0.378  -0.956 H52    MRR 109 
MRR H61    H61    H 0 1 N N N ?       ?      ?       15.238  -0.338  0.840  H61    MRR 110 
MRR H62    H62    H 0 1 N N N ?       ?      ?       14.345  -1.603  1.718  H62    MRR 111 
MRR H71    H71    H 0 1 N N N ?       ?      ?       14.632  -3.141  -0.207 H71    MRR 112 
MRR H72    H72    H 0 1 N N N ?       ?      ?       15.526  -1.875  -1.084 H72    MRR 113 
MRR H81    H81    H 0 1 N N N ?       ?      ?       17.234  -1.836  0.713  H81    MRR 114 
MRR H82    H82    H 0 1 N N N ?       ?      ?       16.341  -3.101  1.590  H82    MRR 115 
MRR H91    H91    H 0 1 N N N ?       ?      ?       16.628  -4.638  -0.334 H91    MRR 116 
MRR H92    H92    H 0 1 N N N ?       ?      ?       17.522  -3.373  -1.211 H92    MRR 117 
MRR H101   H101   H 0 0 N N N ?       ?      ?       19.230  -3.333  0.586  H101   MRR 118 
MRR H102   H102   H 0 0 N N N ?       ?      ?       18.337  -4.598  1.463  H102   MRR 119 
MRR H111   H111   H 0 0 N N N ?       ?      ?       18.624  -6.136  -0.462 H111   MRR 120 
MRR H112   H112   H 0 0 N N N ?       ?      ?       19.517  -4.870  -1.339 H112   MRR 121 
MRR H121   H121   H 0 0 N N N ?       ?      ?       21.226  -4.831  0.458  H121   MRR 122 
MRR H122   H122   H 0 0 N N N ?       ?      ?       20.333  -6.096  1.335  H122   MRR 123 
MRR H141   H141   H 0 0 N N N ?       ?      ?       20.620  -7.633  -0.589 H141   MRR 124 
MRR H142   H142   H 0 0 N N N ?       ?      ?       21.513  -6.368  -1.466 H142   MRR 125 
MRR H151   H151   H 0 0 N N N ?       ?      ?       23.069  -7.958  -0.370 H151   MRR 126 
MRR H152   H152   H 0 0 N N N ?       ?      ?       23.222  -6.328  0.331  H152   MRR 127 
MRR H153   H153   H 0 0 N N N ?       ?      ?       22.328  -7.594  1.208  H153   MRR 128 
# 
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 
MRR O7A P3B    SING N N 1   
MRR O7A HO7    SING N N 2   
MRR P3B O8A    DOUB N N 3   
MRR P3B O9A    SING N N 4   
MRR P3B O3B    SING N N 5   
MRR O9A HO9    SING N N 6   
MRR O3B C3B    SING N N 7   
MRR C3B C2B    SING N N 8   
MRR C3B C4B    SING N N 9   
MRR C3B "H3'"  SING N N 10  
MRR C2B O2B    SING N N 11  
MRR C2B C1B    SING N N 12  
MRR C2B "H2'"  SING N N 13  
MRR O2B H3     SING N N 14  
MRR C1B N9A    SING N N 15  
MRR C1B O4B    SING N N 16  
MRR C1B "H1'"  SING N N 17  
MRR N9A C4A    SING Y N 18  
MRR N9A C8A    SING Y N 19  
MRR C4A N3A    SING Y N 20  
MRR C4A C5A    DOUB Y N 21  
MRR N3A C2A    DOUB Y N 22  
MRR C2A N1A    SING Y N 23  
MRR C2A H4     SING N N 24  
MRR N1A C6A    DOUB Y N 25  
MRR C6A N6A    SING N N 26  
MRR C6A C5A    SING Y N 27  
MRR N6A HN61   SING N N 28  
MRR N6A HN62   SING N N 29  
MRR C5A N7A    SING Y N 30  
MRR N7A C8A    DOUB Y N 31  
MRR C8A H8     SING N N 32  
MRR O4B C4B    SING N N 33  
MRR C4B C5B    SING N N 34  
MRR C4B "H4'"  SING N N 35  
MRR C5B O5B    SING N N 36  
MRR C5B "H5'1" SING N N 37  
MRR C5B "H5'2" SING N N 38  
MRR O5B P1A    SING N N 39  
MRR P1A O1A    DOUB N N 40  
MRR P1A O2A    SING N N 41  
MRR P1A O3A    SING N N 42  
MRR O2A HO2    SING N N 43  
MRR O3A P2A    SING N N 44  
MRR P2A O4A    DOUB N N 45  
MRR P2A O5A    SING N N 46  
MRR P2A O6A    SING N N 47  
MRR O5A HO5    SING N N 48  
MRR O6A CCP    SING N N 49  
MRR CCP CBP    SING N N 50  
MRR CCP H201   SING N N 51  
MRR CCP H202   SING N N 52  
MRR CBP CDP    SING N N 53  
MRR CBP CEP    SING N N 54  
MRR CBP CAP    SING N N 55  
MRR CDP H181   SING N N 56  
MRR CDP H182   SING N N 57  
MRR CDP H183   SING N N 58  
MRR CEP H191   SING N N 59  
MRR CEP H192   SING N N 60  
MRR CEP H193   SING N N 61  
MRR CAP OAP    SING N N 62  
MRR CAP C9P    SING N N 63  
MRR CAP H10    SING N N 64  
MRR OAP H1     SING N N 65  
MRR C9P O9P    DOUB N N 66  
MRR C9P N8P    SING N N 67  
MRR N8P C7P    SING N N 68  
MRR N8P HN8    SING N N 69  
MRR C7P C6P    SING N N 70  
MRR C7P H171   SING N N 71  
MRR C7P H172   SING N N 72  
MRR C6P C5P    SING N N 73  
MRR C6P H161   SING N N 74  
MRR C6P H162   SING N N 75  
MRR C5P O5P    DOUB N N 76  
MRR C5P N4P    SING N N 77  
MRR N4P C3P    SING N N 78  
MRR N4P HN4    SING N N 79  
MRR C3P C2P    SING N N 80  
MRR C3P H11    SING N N 81  
MRR C3P H12    SING N N 82  
MRR C2P S1P    SING N N 83  
MRR C2P H21    SING N N 84  
MRR C2P H22    SING N N 85  
MRR S1P C1     SING N N 86  
MRR C1  O1     DOUB N N 87  
MRR C1  C2     SING N N 88  
MRR C2  C13    SING N N 89  
MRR C2  C3     SING N N 90  
MRR C2  H2     SING N N 91  
MRR C13 H131   SING N N 92  
MRR C13 H132   SING N N 93  
MRR C13 H133   SING N N 94  
MRR C3  C4     SING N N 95  
MRR C3  H31    SING N N 96  
MRR C3  H32    SING N N 97  
MRR C4  C5     SING N N 98  
MRR C4  H41    SING N N 99  
MRR C4  H42    SING N N 100 
MRR C5  C6     SING N N 101 
MRR C5  H51    SING N N 102 
MRR C5  H52    SING N N 103 
MRR C6  C7     SING N N 104 
MRR C6  H61    SING N N 105 
MRR C6  H62    SING N N 106 
MRR C7  C8     SING N N 107 
MRR C7  H71    SING N N 108 
MRR C7  H72    SING N N 109 
MRR C8  C9     SING N N 110 
MRR C8  H81    SING N N 111 
MRR C8  H82    SING N N 112 
MRR C9  C10    SING N N 113 
MRR C9  H91    SING N N 114 
MRR C9  H92    SING N N 115 
MRR C10 C11    SING N N 116 
MRR C10 H101   SING N N 117 
MRR C10 H102   SING N N 118 
MRR C11 C12    SING N N 119 
MRR C11 H111   SING N N 120 
MRR C11 H112   SING N N 121 
MRR C12 C14    SING N N 122 
MRR C12 H121   SING N N 123 
MRR C12 H122   SING N N 124 
MRR C14 C15    SING N N 125 
MRR C14 H141   SING N N 126 
MRR C14 H142   SING N N 127 
MRR C15 H151   SING N N 128 
MRR C15 H152   SING N N 129 
MRR C15 H153   SING N N 130 
# 
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 
MRR SMILES           ACDLabs              10.04 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(C)CCCCCCCCCCCC 
MRR InChI            InChI                1.02b 
;InChI=1/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,25-,28-,29-,30+,34-/m1/s1/f/h38-39,49-50,52,54H,37H2
;
MRR InChIKey         InChI                1.02b KJEFZXSIQKASDI-XVWQHKDRDU 
MRR SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 
MRR SMILES           CACTVS               3.341 CCCCCCCCCCCC[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 
MRR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O 
MRR SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(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 
MRR "SYSTEMATIC NAME" ACDLabs              10.04 
;S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (2R)-2-methyltetradecanethioate (non-preferred name)
;
MRR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (2R)-2-methyltetradecanethioate" 
# 
