data_RFC
# 
_chem_comp.id                                    RFC 
_chem_comp.name                                  "(R)-IBUPROFENOYL-COENZYME A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAC 
_chem_comp.formula                               "C34 H53 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-[4-(2-METHYLPROPYL)PHENYL] PROPANOYL)-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                    1 
_chem_comp.pdbx_initial_date                     2006-03-23 
_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                        956.808 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RFC 
_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        ? 
_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 
RFC O7A    AO7  O 0 1 N N N 65.371 10.664 31.901 11.288  5.444  -0.089 O7A    RFC 1   
RFC P3B    AP3* P 0 1 N N N 63.950 11.192 32.035 10.786  4.007  -0.615 P3B    RFC 2   
RFC O9A    AO9  O 0 1 N N N 63.488 11.974 30.824 11.968  3.297  -1.445 O9A    RFC 3   
RFC O8A    AO8  O 0 1 N N N 62.936 10.203 32.561 9.607   4.187  -1.491 O8A    RFC 4   
RFC O3B    AO3* O 0 1 N N N 64.014 12.346 33.159 10.385  3.086  0.643  O3B    RFC 5   
RFC C3B    AC3* C 0 1 N N S 64.501 12.089 34.471 9.840   1.876  0.111  C3B    RFC 6   
RFC C2B    AC2* C 0 1 N N R 65.754 12.908 34.782 10.655  0.651  0.604  C2B    RFC 7   
RFC O2B    AO2* O 0 1 N N N 66.494 13.258 33.602 11.955  1.048  1.043  O2B    RFC 8   
RFC C1B    AC1* C 0 1 N N R 65.187 14.129 35.485 9.798   0.148  1.794  C1B    RFC 9   
RFC N9A    AN9  N 1 1 Y N N 66.058 14.738 36.536 10.039  -1.275 2.042  N9A    RFC 10  
RFC C4A    AC4  C 0 1 Y N N 66.733 15.890 36.407 10.991  -1.769 2.855  C4A    RFC 11  
RFC C5A    AC5  C 0 1 Y N N 67.386 16.143 37.605 10.879  -3.169 2.811  C5A    RFC 12  
RFC C6A    AC6  C 0 1 Y N N 68.227 17.384 37.700 11.759  -3.935 3.577  C6A    RFC 13  
RFC N6A    AN6  N 0 1 N N N 68.903 17.720 38.831 11.691  -5.319 3.562  N6A    RFC 14  
RFC N1A    AN1  N 0 1 Y N N 68.305 18.193 36.614 12.664  -3.307 4.323  N1A    RFC 15  
RFC C2A    AC2  C 0 1 Y N N 67.636 17.882 35.488 12.736  -1.988 4.343  C2A    RFC 16  
RFC N3A    AN3  N 0 1 Y N N 66.877 16.771 35.378 11.929  -1.226 3.638  N3A    RFC 17  
RFC N7A    AN7  N 0 1 Y N N 67.076 15.129 38.448 9.843   -3.441 1.943  N7A    RFC 18  
RFC C8A    AC8  C 0 1 Y N N 66.257 14.279 37.783 9.367   -2.254 1.504  C8A    RFC 19  
RFC O4B    AO4* O 0 1 N N N 63.923 13.726 36.053 8.442   0.364  1.347  O4B    RFC 20  
RFC C4B    AC4* C 0 1 N N R 63.426 12.530 35.450 8.422   1.627  0.661  C4B    RFC 21  
RFC C5B    AC5* C 0 1 N N N 63.149 11.476 36.521 7.418   1.577  -0.492 C5B    RFC 22  
RFC O5B    AO5* O 0 1 N N N 62.571 10.296 35.946 6.095   1.456  0.033  O5B    RFC 23  
RFC P1A    AP1  P 0 1 N N S 61.511 9.342  36.731 5.096   1.409  -1.228 P1A    RFC 24  
RFC O1A    AO1  O 0 1 N N N 61.002 8.350  35.708 5.152   2.815  -2.010 O1A    RFC 25  
RFC O2A    AO2  O 0 1 N N N 62.182 8.839  37.982 5.506   0.320  -2.142 O2A    RFC 26  
RFC O3A    AO3  O 0 1 N N N 60.328 10.377 37.177 3.594   1.141  -0.714 O3A    RFC 27  
RFC P2A    AP2  P 0 1 N N R 58.730 10.332 36.837 2.762   0.584  -1.975 P2A    RFC 28  
RFC O4A    AO4  O 0 1 N N N 58.127 11.631 37.327 2.438   1.798  -2.982 O4A    RFC 29  
RFC O5A    AO5  O 0 1 N N N 58.519 9.956  35.382 3.563   -0.441 -2.681 O5A    RFC 30  
RFC O6A    AO6  O 0 1 N N N 58.156 9.135  37.761 1.384   -0.071 -1.462 O6A    RFC 31  
RFC CCP    PC12 C 0 1 N N N 57.946 9.279  39.171 0.751   -0.649 -2.606 CCP    RFC 32  
RFC CBP    PC11 C 0 1 N N N 58.153 7.950  39.912 -0.572  -1.292 -2.185 CBP    RFC 33  
RFC CDP    PC13 C 0 1 N N N 58.095 8.298  41.400 -0.302  -2.383 -1.147 CDP    RFC 34  
RFC CEP    PC14 C 0 1 N N N 56.989 6.999  39.565 -1.488  -0.227 -1.579 CEP    RFC 35  
RFC CAP    PC10 C 0 1 N N R 59.541 7.366  39.539 -1.251  -1.910 -3.410 CAP    RFC 36  
RFC OAP    PO10 O 0 1 N N N 60.596 8.273  39.918 -0.343  -2.804 -4.056 OAP    RFC 37  
RFC C9P    PC9  C 0 1 N N N 59.813 5.960  40.061 -2.478  -2.668 -2.975 C9P    RFC 38  
RFC O9P    PO9  O 0 1 N N N 59.362 4.984  39.468 -2.471  -3.881 -2.966 O9P    RFC 39  
RFC N8P    PN8  N 0 1 N N N 60.575 5.835  41.153 -3.584  -1.999 -2.595 N8P    RFC 40  
RFC C7P    PC7  C 0 1 N N N 60.964 4.600  41.834 -4.763  -2.735 -2.132 C7P    RFC 41  
RFC C6P    PC6  C 0 1 N N N 59.831 4.254  42.815 -5.871  -1.745 -1.765 C6P    RFC 42  
RFC C5P    PC5  C 0 1 N N N 59.383 5.459  43.629 -7.084  -2.502 -1.288 C5P    RFC 43  
RFC O5P    PO5  O 0 1 N N N 60.212 6.203  44.132 -7.064  -3.714 -1.247 O5P    RFC 44  
RFC N4P    PN4  N 0 1 N N N 58.060 5.673  43.700 -8.190  -1.832 -0.909 N4P    RFC 45  
RFC C3P    PC3  C 0 1 N N N 57.259 6.727  44.332 -9.369  -2.568 -0.446 C3P    RFC 46  
RFC C2P    PC2  C 0 1 N N N 57.789 7.116  45.710 -10.476 -1.579 -0.079 C2P    RFC 47  
RFC S1P    PS1  S 0 1 N N N 56.564 8.107  46.509 -11.933 -2.488 0.493  S1P    RFC 48  
RFC C1     C1   C 0 1 N N N 55.524 7.093  47.354 -12.987 -1.181 0.828  C1     RFC 49  
RFC O1     O1   O 0 1 N N N 55.534 5.890  47.094 -12.616 -0.040 0.646  O1     RFC 50  
RFC C2     C2   C 0 1 N N R 54.606 7.606  48.449 -14.376 -1.447 1.349  C2     RFC 51  
RFC C13    C13  C 0 1 N N N 53.243 6.912  48.440 -15.147 -2.294 0.335  C13    RFC 52  
RFC C3     C3   C 0 1 Y N N 54.429 9.083  48.477 -15.093 -0.139 1.560  C3     RFC 53  
RFC C4     C4   C 0 1 Y N N 55.208 9.833  49.354 -15.548 0.205  2.819  C4     RFC 54  
RFC C8     C8   C 0 1 Y N N 55.053 11.216 49.405 -16.205 1.406  3.013  C8     RFC 55  
RFC C7     C7   C 0 1 Y N N 54.115 11.853 48.597 -16.406 2.263  1.947  C7     RFC 56  
RFC C6     C6   C 0 1 Y N N 53.331 11.105 47.725 -15.955 1.918  0.687  C6     RFC 57  
RFC C5     C5   C 0 1 Y N N 53.490 9.725  47.671 -15.294 0.719  0.495  C5     RFC 58  
RFC C9     C9   C 0 1 N N N 53.961 13.356 48.676 -17.122 3.572  2.158  C9     RFC 59  
RFC C10    C10  C 0 1 N N N 54.390 14.003 47.364 -16.104 4.659  2.511  C10    RFC 60  
RFC C12    C12  C 0 1 N N N 53.373 15.049 46.937 -15.175 4.894  1.318  C12    RFC 61  
RFC C11    C11  C 0 1 N N N 55.786 14.599 47.475 -16.841 5.958  2.847  C11    RFC 62  
RFC HO7    HO7  H 0 1 N N N 65.583 10.554 30.982 11.517  5.963  -0.871 HO7    RFC 63  
RFC HO8    HO8  H 0 1 N N N 63.136 9.995  33.466 ?       ?      ?      HO8    RFC 64  
RFC "H3'"  H3*  H 0 1 N N N 64.746 11.019 34.550 9.825   1.912  -0.978 "H3'"  RFC 65  
RFC "H2'"  H2*  H 0 1 N N N 66.486 12.355 35.389 10.724  -0.109 -0.174 "H2'"  RFC 66  
RFC H7     H7   H 0 1 N N N 65.899 13.335 32.866 12.374  0.263  1.421  H7     RFC 67  
RFC "H1'"  H1*  H 0 1 N N N 65.092 14.928 34.735 10.005  0.733  2.690  "H1'"  RFC 68  
RFC HN61   1HN6 H 0 0 N N N 68.911 17.198 39.684 11.026  -5.766 3.014  HN61   RFC 69  
RFC HN62   2HN6 H 0 0 N N N 69.391 18.577 38.666 12.307  -5.841 4.099  HN62   RFC 70  
RFC H11    H11  H 0 1 N N N 67.709 18.547 34.640 13.485  -1.518 4.962  H11    RFC 71  
RFC HN7    HN7  H 0 1 N N N 67.394 15.026 39.391 9.517   -4.320 1.693  HN7    RFC 72  
RFC H9     H9   H 0 1 N N N 65.831 13.374 38.191 8.549   -2.135 0.808  H9     RFC 73  
RFC "H4'"  H4*  H 0 1 N N N 62.471 12.686 34.927 8.149   2.422  1.356  "H4'"  RFC 74  
RFC "H5'1" 1H5* H 0 0 N N N 62.439 11.895 37.250 7.637   0.719  -1.127 "H5'1" RFC 75  
RFC "H5'2" 2H5* H 0 0 N N N 64.096 11.207 37.011 7.493   2.492  -1.079 "H5'2" RFC 76  
RFC HO1    HO1  H 0 1 N N N 60.895 8.785  34.870 4.878   3.496  -1.380 HO1    RFC 77  
RFC HO4    HO4  H 0 1 N N N 58.001 11.587 38.268 1.916   2.442  -2.484 HO4    RFC 78  
RFC H41    1H4  H 0 1 N N N 56.909 9.607  39.334 1.403   -1.408 -3.038 H41    RFC 79  
RFC H42    2H4  H 0 1 N N N 58.662 10.017 39.562 0.558   0.129  -3.345 H42    RFC 80  
RFC H11X   1H1  H 0 0 N N N 57.183 8.878  41.605 0.350   -3.142 -1.579 H11X   RFC 81  
RFC H12    2H1  H 0 1 N N N 58.979 8.894  41.672 0.181   -1.942 -0.275 H12    RFC 82  
RFC H13    3H1  H 0 1 N N N 58.081 7.372  41.993 -1.244  -2.841 -0.848 H13    RFC 83  
RFC H141   1H14 H 0 0 N N N 57.391 6.066  39.144 -2.374  -0.704 -1.160 H141   RFC 84  
RFC H142   2H14 H 0 0 N N N 56.330 7.480  38.827 -0.954  0.305  -0.791 H142   RFC 85  
RFC H143   3H14 H 0 0 N N N 56.416 6.773  40.476 -1.787  0.479  -2.354 H143   RFC 86  
RFC H1     H1   H 0 1 N N N 59.521 7.259  38.444 -1.538  -1.120 -4.103 H1     RFC 87  
RFC H3     H3   H 0 1 N N N 61.131 8.472  39.159 -0.114  -3.486 -3.410 H3     RFC 88  
RFC HN8    HN8  H 0 1 N N N 60.919 6.686  41.551 -3.600  -1.029 -2.628 HN8    RFC 89  
RFC H71    1H7  H 0 1 N N N 61.918 4.729  42.366 -4.501  -3.327 -1.256 H71    RFC 90  
RFC H72    2H7  H 0 1 N N N 61.099 3.788  41.105 -5.114  -3.395 -2.925 H72    RFC 91  
RFC H61    1H6  H 0 1 N N N 60.211 3.495  43.515 -6.134  -1.152 -2.641 H61    RFC 92  
RFC H62    2H6  H 0 1 N N N 58.971 3.882  42.239 -5.520  -1.085 -0.971 H62    RFC 93  
RFC HN4    HN4  H 0 1 N N N 57.514 4.979  43.231 -8.206  -0.863 -0.942 HN4    RFC 94  
RFC H31    1H3  H 0 1 N N N 56.237 6.341  44.461 -9.106  -3.161 0.430  H31    RFC 95  
RFC H32    2H3  H 0 1 N N N 57.282 7.617  43.686 -9.720  -3.228 -1.239 H32    RFC 96  
RFC H21    1H2  H 0 1 N N N 58.729 7.679  45.611 -10.739 -0.986 -0.955 H21    RFC 97  
RFC H22    2H2  H 0 1 N N N 57.987 6.212  46.305 -10.125 -0.919 0.715  H22    RFC 98  
RFC H2     H2   H 0 1 N N N 55.137 7.343  49.376 -14.312 -1.983 2.296  H2     RFC 99  
RFC H131   1H13 H 0 0 N N N 53.328 5.945  47.922 -15.211 -1.758 -0.612 H131   RFC 100 
RFC H132   2H13 H 0 0 N N N 52.512 7.546  47.917 -14.629 -3.240 0.183  H132   RFC 101 
RFC H133   3H13 H 0 0 N N N 52.909 6.745  49.475 -16.152 -2.487 0.712  H133   RFC 102 
RFC H4     H4   H 0 1 N N N 55.929 9.344  49.992 -15.391 -0.465 3.652  H4     RFC 103 
RFC H8     H8   H 0 1 N N N 55.665 11.799 50.077 -16.561 1.674  3.996  H8     RFC 104 
RFC H6     H6   H 0 1 N N N 52.603 11.593 47.094 -16.112 2.587  -0.145 H6     RFC 105 
RFC H5     H5   H 0 1 N N N 52.879 9.143  46.997 -14.938 0.450  -0.489 H5     RFC 106 
RFC H91    1H9  H 0 1 N N N 54.597 13.738 49.488 -17.838 3.468  2.973  H91    RFC 107 
RFC H92    2H9  H 0 1 N N N 52.907 13.601 48.872 -17.648 3.850  1.245  H92    RFC 108 
RFC H10    H10  H 0 1 N N N 54.429 13.224 46.588 -15.517 4.341  3.372  H10    RFC 109 
RFC H121   1H12 H 0 0 N N N 52.460 14.549 46.581 -14.450 5.668  1.569  H121   RFC 110 
RFC H122   2H12 H 0 0 N N N 53.795 15.662 46.127 -14.650 3.969  1.079  H122   RFC 111 
RFC H123   3H12 H 0 0 N N N 53.127 15.694 47.794 -15.762 5.212  0.457  H123   RFC 112 
RFC H111   1H11 H 0 0 N N N 56.432 13.916 48.046 -17.428 6.276  1.985  H111   RFC 113 
RFC H112   2H11 H 0 0 N N N 55.730 15.569 47.991 -17.503 5.791  3.696  H112   RFC 114 
RFC H113   3H11 H 0 0 N N N 56.205 14.743 46.468 -16.116 6.732  3.098  H113   RFC 115 
# 
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 
RFC O7A P3B    SING N N 1   
RFC O7A HO7    SING N N 2   
RFC P3B O9A    DOUB N N 3   
RFC P3B O8A    SING N N 4   
RFC P3B O3B    SING N N 5   
RFC O8A HO8    SING N N 6   
RFC O3B C3B    SING N N 7   
RFC C3B C2B    SING N N 8   
RFC C3B C4B    SING N N 9   
RFC C3B "H3'"  SING N N 10  
RFC C2B O2B    SING N N 11  
RFC C2B C1B    SING N N 12  
RFC C2B "H2'"  SING N N 13  
RFC O2B H7     SING N N 14  
RFC C1B N9A    SING N N 15  
RFC C1B O4B    SING N N 16  
RFC C1B "H1'"  SING N N 17  
RFC N9A C4A    SING Y N 18  
RFC N9A C8A    DOUB Y N 19  
RFC C4A C5A    DOUB Y N 20  
RFC C4A N3A    SING Y N 21  
RFC C5A C6A    SING Y N 22  
RFC C5A N7A    SING Y N 23  
RFC C6A N6A    SING N N 24  
RFC C6A N1A    DOUB Y N 25  
RFC N6A HN61   SING N N 26  
RFC N6A HN62   SING N N 27  
RFC N1A C2A    SING Y N 28  
RFC C2A N3A    DOUB Y N 29  
RFC C2A H11    SING N N 30  
RFC N7A C8A    SING Y N 31  
RFC N7A HN7    SING N N 32  
RFC C8A H9     SING N N 33  
RFC O4B C4B    SING N N 34  
RFC C4B C5B    SING N N 35  
RFC C4B "H4'"  SING N N 36  
RFC C5B O5B    SING N N 37  
RFC C5B "H5'1" SING N N 38  
RFC C5B "H5'2" SING N N 39  
RFC O5B P1A    SING N N 40  
RFC P1A O1A    SING N N 41  
RFC P1A O2A    DOUB N N 42  
RFC P1A O3A    SING N N 43  
RFC O1A HO1    SING N N 44  
RFC O3A P2A    SING N N 45  
RFC P2A O4A    SING N N 46  
RFC P2A O5A    DOUB N N 47  
RFC P2A O6A    SING N N 48  
RFC O4A HO4    SING N N 49  
RFC O6A CCP    SING N N 50  
RFC CCP CBP    SING N N 51  
RFC CCP H41    SING N N 52  
RFC CCP H42    SING N N 53  
RFC CBP CDP    SING N N 54  
RFC CBP CEP    SING N N 55  
RFC CBP CAP    SING N N 56  
RFC CDP H11X   SING N N 57  
RFC CDP H12    SING N N 58  
RFC CDP H13    SING N N 59  
RFC CEP H141   SING N N 60  
RFC CEP H142   SING N N 61  
RFC CEP H143   SING N N 62  
RFC CAP OAP    SING N N 63  
RFC CAP C9P    SING N N 64  
RFC CAP H1     SING N N 65  
RFC OAP H3     SING N N 66  
RFC C9P O9P    DOUB N N 67  
RFC C9P N8P    SING N N 68  
RFC N8P C7P    SING N N 69  
RFC N8P HN8    SING N N 70  
RFC C7P C6P    SING N N 71  
RFC C7P H71    SING N N 72  
RFC C7P H72    SING N N 73  
RFC C6P C5P    SING N N 74  
RFC C6P H61    SING N N 75  
RFC C6P H62    SING N N 76  
RFC C5P O5P    DOUB N N 77  
RFC C5P N4P    SING N N 78  
RFC N4P C3P    SING N N 79  
RFC N4P HN4    SING N N 80  
RFC C3P C2P    SING N N 81  
RFC C3P H31    SING N N 82  
RFC C3P H32    SING N N 83  
RFC C2P S1P    SING N N 84  
RFC C2P H21    SING N N 85  
RFC C2P H22    SING N N 86  
RFC S1P C1     SING N N 87  
RFC C1  O1     DOUB N N 88  
RFC C1  C2     SING N N 89  
RFC C2  C13    SING N N 90  
RFC C2  C3     SING N N 91  
RFC C2  H2     SING N N 92  
RFC C13 H131   SING N N 93  
RFC C13 H132   SING N N 94  
RFC C13 H133   SING N N 95  
RFC C3  C4     SING Y N 96  
RFC C3  C5     DOUB Y N 97  
RFC C4  C8     DOUB Y N 98  
RFC C4  H4     SING N N 99  
RFC C8  C7     SING Y N 100 
RFC C8  H8     SING N N 101 
RFC C7  C6     DOUB Y N 102 
RFC C7  C9     SING N N 103 
RFC C6  C5     SING Y N 104 
RFC C6  H6     SING N N 105 
RFC C5  H5     SING N N 106 
RFC C9  C10    SING N N 107 
RFC C9  H91    SING N N 108 
RFC C9  H92    SING N N 109 
RFC C10 C12    SING N N 110 
RFC C10 C11    SING N N 111 
RFC C10 H10    SING N N 112 
RFC C12 H121   SING N N 113 
RFC C12 H122   SING N N 114 
RFC C12 H123   SING N N 115 
RFC C11 H111   SING N N 116 
RFC C11 H112   SING N N 117 
RFC C11 H113   SING N N 118 
# 
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 
RFC SMILES           ACDLabs              10.04 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O)C(c4ccc(cc4)CC(C)C)C 
RFC InChI            InChI                1.02b 
;InChI=1/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H8,35,36,37,38,39,42,45,47,48,49,50,51,52,53)/p+1/t20-,23-,26-,27-,28+,32-/m1/s1/fC34H53N7O17P3S/h36-37,40,47-48,50,52H,35H2/q+1
;
RFC InChIKey         InChI                1.02b NXIKDQUQQHUCJH-GZHAAJAGDN 
RFC SMILES_CANONICAL CACTVS               3.341 CC(C)Cc1ccc(cc1)[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]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)[n+]3c[nH]c4c(N)ncnc34 
RFC SMILES           CACTVS               3.341 CC(C)Cc1ccc(cc1)[CH](C)C(=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)[n+]3c[nH]c4c(N)ncnc34 
RFC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)Cc1ccc(cc1)[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]2[C@H]([C@H]([C@@H](O2)[n+]3c[nH]c4c3ncnc4N)O)OP(=O)(O)O)O 
RFC SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)Cc1ccc(cc1)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)[n+]3c[nH]c4c3ncnc4N)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 
RFC "SYSTEMATIC NAME" ACDLabs              10.04 
;6-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-{(3S,5R,9R,20R)-3,5,9-trihydroxy-8,8-dimethyl-20-[4-(2-methylpropyl)phenyl]-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-1-yl}tetrahydrofuran-2-yl]-7H-purin-9-ium (non-preferred name)
;
RFC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-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-[4-(2-methylpropyl)phenyl]propanethioate
;
# 
