data_FRE
# 
_chem_comp.id                                    FRE 
_chem_comp.name                                  "FERULOYL COENZYME A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H44 N7 O20 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-30 
_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                        959.702 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FRE 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1SUI 
_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 
FRE N1A    AN1  N 0 1 Y N N 40.878 58.449 33.760 -12.721 -5.793 -1.341 N1A    FRE 1   
FRE C2A    AC2  C 0 1 Y N N 40.486 57.890 34.948 -12.902 -4.782 -2.171 C2A    FRE 2   
FRE N3A    AN3  N 0 1 Y N N 40.229 58.472 36.083 -12.187 -3.678 -2.107 N3A    FRE 3   
FRE C4A    AC4  C 0 1 Y N N 40.400 59.808 35.991 -11.241 -3.537 -1.185 C4A    FRE 4   
FRE C5A    AC5  C 0 1 Y N N 40.789 60.520 34.874 -11.005 -4.587 -0.282 C5A    FRE 5   
FRE C6A    AC6  C 0 1 Y N N 41.043 59.798 33.691 -11.794 -5.745 -0.389 C6A    FRE 6   
FRE N6A    AN6  N 0 1 N N N 41.425 60.342 32.538 -11.611 -6.809 0.476  N6A    FRE 7   
FRE N7A    AN7  N 0 1 Y N N 40.857 61.871 35.149 -9.999  -4.192 0.536  N7A    FRE 8   
FRE C8A    AC8  C 0 1 Y N N 40.504 61.948 36.436 -9.609  -2.998 0.197  C8A    FRE 9   
FRE N9A    AN9  N 0 1 Y N N 40.217 60.739 36.992 -10.343 -2.551 -0.862 N9A    FRE 10  
FRE C1B    AC1* C 0 1 N N R 39.802 60.431 38.358 -10.202 -1.254 -1.528 C1B    FRE 11  
FRE C2B    AC2* C 0 1 N N R 39.188 61.620 39.075 -11.128 -0.197 -0.875 C2B    FRE 12  
FRE O2B    AO2* O 0 1 N N N 39.506 61.597 40.479 -12.436 -0.240 -1.449 O2B    FRE 13  
FRE C3B    AC3* C 0 1 N N S 37.691 61.438 38.824 -10.410 1.130  -1.234 C3B    FRE 14  
FRE O3B    AO3* O 0 1 N N N 36.810 62.060 39.777 -11.013 1.730  -2.382 O3B    FRE 15  
FRE P3B    AP3* P 0 1 N N N 36.429 63.604 39.591 -11.514 3.193  -1.933 P3B    FRE 16  
FRE O7A    AO7  O 0 1 N N N 35.482 63.757 38.463 -12.088 3.980  -3.215 O7A    FRE 17  
FRE O8A    AO8  O 0 1 N N N 37.647 64.394 39.306 -12.675 3.047  -0.828 O8A    FRE 18  
FRE O9A    AO9  O 0 1 N N N 35.778 63.933 41.015 -10.378 3.949  -1.359 O9A    FRE 19  
FRE C4B    AC4* C 0 1 N N R 37.595 59.923 38.885 -8.961  0.701  -1.539 C4B    FRE 20  
FRE O4B    AO4* O 0 1 N N N 38.838 59.446 38.309 -8.878  -0.717 -1.321 O4B    FRE 21  
FRE C5B    AC5* C 0 1 N N N 36.442 59.301 38.133 -7.995  1.429  -0.603 C5B    FRE 22  
FRE O5B    AO5* O 0 1 N N N 36.886 58.119 37.439 -6.650  1.110  -0.964 O5B    FRE 23  
FRE P1A    AP1  P 0 1 N N S 35.836 57.300 36.552 -5.692  1.906  0.057  P1A    FRE 24  
FRE O1A    AO1  O 0 1 N N N 36.134 57.492 35.113 -5.864  3.490  -0.171 O1A    FRE 25  
FRE O2A    AO2  O 0 1 N N N 34.461 57.776 36.824 -6.062  1.564  1.448  O2A    FRE 26  
FRE O3A    AO3  O 0 1 N N N 36.104 55.807 37.059 -4.160  1.488  -0.209 O3A    FRE 27  
FRE P2A    AP2  P 0 1 N N R 35.248 54.456 37.102 -3.337  1.868  1.122  P2A    FRE 28  
FRE O4A    AO4  O 0 1 N N N 33.827 54.763 37.379 -3.124  3.462  1.185  O4A    FRE 29  
FRE O5A    AO5  O 0 1 N N N 35.763 53.565 38.163 -4.094  1.424  2.313  O5A    FRE 30  
FRE O6A    AO6  O 0 1 N N N 35.346 53.757 35.799 -1.903  1.136  1.093  O6A    FRE 31  
FRE CBP    PC11 C 0 1 N N N 36.145 51.787 34.643 0.102   0.743  2.383  CBP    FRE 32  
FRE CCP    PC12 C 0 1 N N N 36.278 52.675 35.895 -1.273  1.413  2.345  CCP    FRE 33  
FRE CDP    PC13 C 0 1 N N N 34.862 52.149 33.876 -0.064  -0.769 2.220  CDP    FRE 34  
FRE CEP    PC14 C 0 1 N N N 37.359 51.997 33.718 0.967   1.287  1.244  CEP    FRE 35  
FRE CAP    PC10 C 0 1 N N R 36.025 50.289 35.011 0.777   1.040  3.723  CAP    FRE 36  
FRE OAP    PO10 O 0 1 N N N 36.717 49.654 36.153 -0.092  0.657  4.790  OAP    FRE 37  
FRE C9P    PC9  C 0 1 N N N 35.151 49.179 34.286 2.065   0.263  3.820  C9P    FRE 38  
FRE O9P    PO9  O 0 1 N N N 34.083 48.766 34.831 2.135   -0.706 4.548  O9P    FRE 39  
FRE N8P    PN8  N 0 1 N N N 35.685 48.756 33.114 3.138   0.643  3.099  N8P    FRE 40  
FRE C7P    PC7  C 0 1 N N N 34.835 47.666 32.413 4.376   -0.137 3.162  C7P    FRE 41  
FRE C6P    PC6  C 0 1 N N N 33.529 47.451 33.163 5.430   0.505  2.257  C6P    FRE 42  
FRE C5P    PC5  C 0 1 N N N 32.940 46.083 32.922 6.704   -0.297 2.321  C5P    FRE 43  
FRE O5P    PO5  O 0 1 N N N 32.305 45.695 33.909 6.763   -1.286 3.021  O5P    FRE 44  
FRE N4P    PN4  N 0 1 N N N 33.050 45.340 31.791 7.777   0.083  1.600  N4P    FRE 45  
FRE C3P    PC3  C 0 1 N N N 31.681 44.907 31.224 9.015   -0.697 1.662  C3P    FRE 46  
FRE C2P    PC2  C 0 1 N N N 30.503 45.863 31.576 10.069  -0.054 0.757  C2P    FRE 47  
FRE S1P    PS1  S 0 1 N N N 29.463 46.014 30.126 11.599  -1.018 0.834  S1P    FRE 48  
FRE C1     C1   C 0 1 Y N N 29.404 45.186 22.591 18.754  -0.989 -2.143 C1     FRE 49  
FRE C2     C2   C 0 1 Y N N 30.106 46.312 23.114 17.961  -1.727 -1.268 C2     FRE 50  
FRE C3     C3   C 0 1 Y N N 30.210 46.546 24.503 16.659  -1.338 -1.017 C3     FRE 51  
FRE C4     C4   C 0 1 Y N N 29.604 45.660 25.420 16.140  -0.197 -1.639 C4     FRE 52  
FRE C5     C5   C 0 1 Y N N 28.898 44.532 24.879 16.941  0.546  -2.513 C5     FRE 53  
FRE C6     C6   C 0 1 Y N N 28.780 44.263 23.489 18.242  0.150  -2.760 C6     FRE 54  
FRE C7     C7   C 0 1 N N N 29.647 45.862 26.915 14.755  0.220  -1.374 C7     FRE 55  
FRE C8     C8   C 0 1 N N N 30.317 46.867 27.519 13.983  -0.497 -0.531 C8     FRE 56  
FRE C9     C9   C 0 1 N N N 30.343 47.061 28.979 12.606  -0.082 -0.268 C9     FRE 57  
FRE O10    O10  O 0 1 N N N 31.012 48.006 29.400 12.155  0.911  -0.810 O10    FRE 58  
FRE O11    O11  O 0 1 N N N 30.653 47.134 22.190 18.467  -2.836 -0.664 O11    FRE 59  
FRE O12    O12  O 0 1 N N N 29.322 44.985 21.243 20.034  -1.375 -2.388 O12    FRE 60  
FRE O13    O13  O 0 1 N N N 28.109 43.187 22.952 19.022  0.871  -3.609 O13    FRE 61  
FRE C13    C13  C 0 1 N N N 26.878 43.253 22.354 18.224  1.960  -4.078 C13    FRE 62  
FRE H4     H4   H 0 1 N N N 40.357 56.796 34.999 -13.666 -4.863 -2.930 H4     FRE 63  
FRE HN61   1HN6 H 0 0 N N N 40.776 60.052 31.807 -10.932 -6.762 1.166  HN61   FRE 64  
FRE HN62   2HN6 H 0 0 N N N 41.549 61.353 32.486 -12.163 -7.603 0.391  HN62   FRE 65  
FRE H3     H3   H 0 1 N N N 40.455 62.906 36.981 -8.821  -2.442 0.683  H3     FRE 66  
FRE "H1'"  H1*  H 0 1 N N N 40.716 60.119 38.914 -10.416 -1.346 -2.593 "H1'"  FRE 67  
FRE "H2'"  H2*  H 0 1 N N N 39.567 62.604 38.712 -11.174 -0.336 0.205  "H2'"  FRE 68  
FRE H2     H2   H 0 1 N N N 39.122 62.341 40.928 -12.791 -1.121 -1.270 H2     FRE 69  
FRE "H3'"  H3*  H 0 1 N N N 37.359 61.925 37.878 -10.433 1.818  -0.388 "H3'"  FRE 70  
FRE HO7    HO7  H 0 1 N N N 35.256 64.673 38.353 -12.377 4.849  -2.903 HO7    FRE 71  
FRE HO8    HO8  H 0 1 N N N 37.421 65.310 39.196 -13.394 2.551  -1.242 HO8    FRE 72  
FRE "H4'"  H4*  H 0 1 N N N 37.417 59.632 39.947 -8.717  0.932  -2.576 "H4'"  FRE 73  
FRE "H5'1" 1H5* H 0 0 N N N 35.950 60.029 37.446 -8.179  1.116  0.425  "H5'1" FRE 74  
FRE "H5'2" 2H5* H 0 0 N N N 35.573 59.092 38.799 -8.148  2.505  -0.688 "H5'2" FRE 75  
FRE HO2    HO2  H 0 1 N N N 33.838 57.290 36.297 ?       ?      ?      HO2    FRE 76  
FRE HO5    HO5  H 0 1 N N N 35.255 52.763 38.189 ?       ?      ?      HO5    FRE 77  
FRE H121   1H12 H 0 0 N N N 36.161 52.096 36.841 -1.889  1.026  3.156  H121   FRE 78  
FRE H122   2H12 H 0 0 N N N 37.323 53.028 36.057 -1.155  2.491  2.461  H122   FRE 79  
FRE H11    1H1  H 0 1 N N N 34.817 53.235 33.625 -0.680  -1.157 3.031  H11    FRE 80  
FRE H12    2H1  H 0 1 N N N 34.766 51.506 32.970 -0.545  -0.981 1.265  H12    FRE 81  
FRE H13    3H1  H 0 1 N N N 33.957 52.094 34.525 0.916   -1.247 2.247  H13    FRE 82  
FRE H141   1H14 H 0 0 N N N 38.324 51.828 34.250 1.895   0.718  1.189  H141   FRE 83  
FRE H142   2H14 H 0 0 N N N 37.263 51.354 32.812 0.427   1.194  0.302  H142   FRE 84  
FRE H143   3H14 H 0 0 N N N 37.504 53.071 33.456 1.195   2.336  1.431  H143   FRE 85  
FRE H10    H10  H 0 1 N N N 36.055 51.291 34.524 0.991   2.107  3.794  H10    FRE 86  
FRE H1     H1   H 0 1 N N N 36.643 48.734 36.379 -0.255  -0.291 4.691  H1     FRE 87  
FRE HN8    HN8  H 0 1 N N N 36.564 49.179 32.815 3.090   1.434  2.539  HN8    FRE 88  
FRE H71    1H7  H 0 1 N N N 35.402 46.715 32.285 4.181   -1.155 2.826  H71    FRE 89  
FRE H72    2H7  H 0 1 N N N 34.663 47.901 31.337 4.742   -0.157 4.188  H72    FRE 90  
FRE H61    1H6  H 0 1 N N N 32.792 48.252 32.922 5.625   1.524  2.592  H61    FRE 91  
FRE H62    2H6  H 0 1 N N N 33.657 47.646 34.253 5.064   0.525  1.230  H62    FRE 92  
FRE HN4    HN4  H 0 1 N N N 33.985 45.144 31.434 7.729   0.874  1.040  HN4    FRE 93  
FRE H31    1H3  H 0 1 N N N 31.442 43.865 31.540 8.820   -1.715 1.326  H31    FRE 94  
FRE H32    2H3  H 0 1 N N N 31.747 44.762 30.120 9.381   -0.716 2.688  H32    FRE 95  
FRE H21    1H2  H 0 1 N N N 30.849 46.850 31.964 10.264  0.964  1.093  H21    FRE 96  
FRE H22    2H2  H 0 1 N N N 29.938 45.537 32.480 9.703   -0.035 -0.270 H22    FRE 97  
FRE H6     H6   H 0 1 N N N 30.766 47.424 24.873 16.044  -1.913 -0.341 H6     FRE 98  
FRE H5     H5   H 0 1 N N N 28.415 43.827 25.576 16.543  1.427  -2.994 H5     FRE 99  
FRE H7     H7   H 0 1 N N N 29.136 45.208 27.641 14.355  1.101  -1.855 H7     FRE 100 
FRE H8     H8   H 0 1 N N N 30.846 47.533 26.816 14.383  -1.377 -0.050 H8     FRE 101 
FRE H111   H11  H 0 0 N N N 31.121 47.884 22.538 18.279  -3.583 -1.248 H111   FRE 102 
FRE H112   H12  H 0 0 N N N 28.854 44.235 20.895 20.005  -1.977 -3.144 H112   FRE 103 
FRE H131   1H13 H 0 0 N N N 26.951 44.021 21.549 18.810  2.569  -4.767 H131   FRE 104 
FRE H132   2H13 H 0 0 N N N 26.335 42.382 21.919 17.346  1.571  -4.594 H132   FRE 105 
FRE H133   3H13 H 0 0 N N N 26.188 43.729 23.089 17.908  2.570  -3.232 H133   FRE 106 
# 
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 
FRE N1A C2A    DOUB Y N 1   
FRE N1A C6A    SING Y N 2   
FRE C2A N3A    SING Y N 3   
FRE C2A H4     SING N N 4   
FRE N3A C4A    DOUB Y N 5   
FRE C4A C5A    SING Y N 6   
FRE C4A N9A    SING Y N 7   
FRE C5A C6A    DOUB Y N 8   
FRE C5A N7A    SING Y N 9   
FRE C6A N6A    SING N N 10  
FRE N6A HN61   SING N N 11  
FRE N6A HN62   SING N N 12  
FRE N7A C8A    DOUB Y N 13  
FRE C8A N9A    SING Y N 14  
FRE C8A H3     SING N N 15  
FRE N9A C1B    SING N N 16  
FRE C1B C2B    SING N N 17  
FRE C1B O4B    SING N N 18  
FRE C1B "H1'"  SING N N 19  
FRE C2B O2B    SING N N 20  
FRE C2B C3B    SING N N 21  
FRE C2B "H2'"  SING N N 22  
FRE O2B H2     SING N N 23  
FRE C3B O3B    SING N N 24  
FRE C3B C4B    SING N N 25  
FRE C3B "H3'"  SING N N 26  
FRE O3B P3B    SING N N 27  
FRE P3B O7A    SING N N 28  
FRE P3B O8A    SING N N 29  
FRE P3B O9A    DOUB N N 30  
FRE O7A HO7    SING N N 31  
FRE O8A HO8    SING N N 32  
FRE C4B O4B    SING N N 33  
FRE C4B C5B    SING N N 34  
FRE C4B "H4'"  SING N N 35  
FRE C5B O5B    SING N N 36  
FRE C5B "H5'1" SING N N 37  
FRE C5B "H5'2" SING N N 38  
FRE O5B P1A    SING N N 39  
FRE P1A O1A    DOUB N N 40  
FRE P1A O2A    SING N N 41  
FRE P1A O3A    SING N N 42  
FRE O2A HO2    SING N N 43  
FRE O3A P2A    SING N N 44  
FRE P2A O4A    DOUB N N 45  
FRE P2A O5A    SING N N 46  
FRE P2A O6A    SING N N 47  
FRE O5A HO5    SING N N 48  
FRE O6A CCP    SING N N 49  
FRE CBP CCP    SING N N 50  
FRE CBP CDP    SING N N 51  
FRE CBP CEP    SING N N 52  
FRE CBP CAP    SING N N 53  
FRE CCP H121   SING N N 54  
FRE CCP H122   SING N N 55  
FRE CDP H11    SING N N 56  
FRE CDP H12    SING N N 57  
FRE CDP H13    SING N N 58  
FRE CEP H141   SING N N 59  
FRE CEP H142   SING N N 60  
FRE CEP H143   SING N N 61  
FRE CAP OAP    SING N N 62  
FRE CAP C9P    SING N N 63  
FRE CAP H10    SING N N 64  
FRE OAP H1     SING N N 65  
FRE C9P O9P    DOUB N N 66  
FRE C9P N8P    SING N N 67  
FRE N8P C7P    SING N N 68  
FRE N8P HN8    SING N N 69  
FRE C7P C6P    SING N N 70  
FRE C7P H71    SING N N 71  
FRE C7P H72    SING N N 72  
FRE C6P C5P    SING N N 73  
FRE C6P H61    SING N N 74  
FRE C6P H62    SING N N 75  
FRE C5P O5P    DOUB N N 76  
FRE C5P N4P    SING N N 77  
FRE N4P C3P    SING N N 78  
FRE N4P HN4    SING N N 79  
FRE C3P C2P    SING N N 80  
FRE C3P H31    SING N N 81  
FRE C3P H32    SING N N 82  
FRE C2P S1P    SING N N 83  
FRE C2P H21    SING N N 84  
FRE C2P H22    SING N N 85  
FRE S1P C9     SING N N 86  
FRE C1  C2     DOUB Y N 87  
FRE C1  C6     SING Y N 88  
FRE C1  O12    SING N N 89  
FRE C2  C3     SING Y N 90  
FRE C2  O11    SING N N 91  
FRE C3  C4     DOUB Y N 92  
FRE C3  H6     SING N N 93  
FRE C4  C5     SING Y N 94  
FRE C4  C7     SING N N 95  
FRE C5  C6     DOUB Y N 96  
FRE C5  H5     SING N N 97  
FRE C6  O13    SING N N 98  
FRE C7  C8     DOUB N E 99  
FRE C7  H7     SING N N 100 
FRE C8  C9     SING N N 101 
FRE C8  H8     SING N N 102 
FRE C9  O10    DOUB N N 103 
FRE O11 H111   SING N N 104 
FRE O12 H112   SING N N 105 
FRE O13 C13    SING N N 106 
FRE C13 H131   SING N N 107 
FRE C13 H132   SING N N 108 
FRE C13 H133   SING N N 109 
# 
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 
FRE 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\c4cc(O)c(O)c(OC)c4" 
FRE SMILES_CANONICAL CACTVS               3.341 "COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc(O)c1O" 
FRE SMILES           CACTVS               3.341 "COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc(O)c1O" 
FRE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(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)C(C(=O)NCCC(=O)NCCSC(=O)\C=C\c4cc(c(c(c4)OC)O)O)O" 
FRE SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=Cc4cc(c(c(c4)OC)O)O)O" 
FRE InChI            InChI                1.03  
;InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24-,25-,26+,30-/m1/s1
;
FRE InChIKey         InChI                1.03  ILSPFIPSQSFPCN-VYBUCKLUSA-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 
FRE "SYSTEMATIC NAME" ACDLabs              10.04 
;S-{(9R,13R,15S)-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} (2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enethioate (non-preferred name)
;
FRE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;S-[2-[3-[[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] (E)-3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enethioate
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FRE "Create component"  2004-03-30 RCSB 
FRE "Modify descriptor" 2011-06-04 RCSB 
# 
