data_SFC
# 
_chem_comp.id                                    SFC 
_chem_comp.name                                  "(S)-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-(S)-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                     SFC 
_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 
SFC O7A    AO7  O 0 1 N N N 65.371 10.664 31.901 -11.405 5.429  0.252  O7A    SFC 1   
SFC P3B    AP3* P 0 1 N N N 63.950 11.192 32.035 -10.905 3.970  0.714  P3B    SFC 2   
SFC O9A    AO9  O 0 1 N N N 63.488 11.974 30.824 -12.099 3.212  1.484  O9A    SFC 3   
SFC O8A    AO8  O 0 1 N N N 62.936 10.203 32.561 -9.745  4.111  1.622  O8A    SFC 4   
SFC O3B    AO3* O 0 1 N N N 64.014 12.346 33.159 -10.474 3.116  -0.580 O3B    SFC 5   
SFC C3B    AC3* C 0 1 N N S 64.501 12.089 34.471 -9.932  1.884  -0.100 C3B    SFC 6   
SFC C2B    AC2* C 0 1 N N R 65.754 12.908 34.782 -10.729 0.681  -0.670 C2B    SFC 7   
SFC O2B    AO2* O 0 1 N N N 66.494 13.258 33.602 -12.023 1.093  -1.115 O2B    SFC 8   
SFC C1B    AC1* C 0 1 N N R 65.187 14.129 35.485 -9.846  0.244  -1.867 C1B    SFC 9   
SFC N9A    AN9  N 1 1 Y N N 66.058 14.738 36.536 -10.074 -1.166 -2.192 N9A    SFC 10  
SFC C4A    AC4  C 0 1 Y N N 66.733 15.890 36.407 -11.007 -1.623 -3.049 C4A    SFC 11  
SFC C5A    AC5  C 0 1 Y N N 67.386 16.143 37.605 -10.887 -3.022 -3.073 C5A    SFC 12  
SFC C6A    AC6  C 0 1 Y N N 68.227 17.384 37.700 -11.746 -3.753 -3.895 C6A    SFC 13  
SFC N6A    AN6  N 0 1 N N N 68.903 17.720 38.831 -11.670 -5.135 -3.948 N6A    SFC 14  
SFC N1A    AN1  N 0 1 Y N N 68.305 18.193 36.614 -12.641 -3.092 -4.625 N1A    SFC 15  
SFC C2A    AC2  C 0 1 Y N N 67.636 17.882 35.488 -12.720 -1.775 -4.579 C2A    SFC 16  
SFC N3A    AN3  N 0 1 Y N N 66.877 16.771 35.378 -11.932 -1.045 -3.821 N3A    SFC 17  
SFC N7A    AN7  N 0 1 Y N N 67.076 15.129 38.448 -9.866  -3.333 -2.200 N7A    SFC 18  
SFC C8A    AC8  C 0 1 Y N N 66.257 14.279 37.783 -9.406  -2.168 -1.691 C8A    SFC 19  
SFC O4B    AO4* O 0 1 N N N 63.923 13.726 36.053 -8.501  0.444  -1.384 O4B    SFC 20  
SFC C4B    AC4* C 0 1 N N R 63.426 12.530 35.450 -8.502  1.671  -0.634 C4B    SFC 21  
SFC C5B    AC5* C 0 1 N N N 63.149 11.476 36.521 -7.520  1.567  0.535  C5B    SFC 22  
SFC O5B    AO5* O 0 1 N N N 62.571 10.296 35.946 -6.186  1.480  0.030  O5B    SFC 23  
SFC P1A    AP1  P 0 1 N N S 61.511 9.342  36.731 -5.212  1.374  1.307  P1A    SFC 24  
SFC O1A    AO1  O 0 1 N N N 61.002 8.350  35.708 -5.292  2.738  2.158  O1A    SFC 25  
SFC O2A    AO2  O 0 1 N N N 62.182 8.839  37.982 -5.633  0.237  2.156  O2A    SFC 26  
SFC O3A    AO3  O 0 1 N N N 60.328 10.377 37.177 -3.699  1.140  0.810  O3A    SFC 27  
SFC P2A    AP2  P 0 1 N N R 58.730 10.332 36.837 -2.888  0.524  2.057  P2A    SFC 28  
SFC O4A    AO4  O 0 1 N N N 58.127 11.631 37.327 -2.591  1.687  3.130  O4A    SFC 29  
SFC O5A    AO5  O 0 1 N N N 58.519 9.956  35.382 -3.697  -0.540 2.694  O5A    SFC 30  
SFC O6A    AO6  O 0 1 N N N 58.156 9.135  37.761 -1.496  -0.097 1.539  O6A    SFC 31  
SFC CCP    PC12 C 0 1 N N N 57.946 9.279  39.171 -0.882  -0.728 2.664  CCP    SFC 32  
SFC CBP    PC11 C 0 1 N N N 58.153 7.950  39.912 0.453   -1.342 2.238  CBP    SFC 33  
SFC CDP    PC13 C 0 1 N N N 58.095 8.298  41.400 0.210   -2.380 1.140  CDP    SFC 34  
SFC CEP    PC14 C 0 1 N N N 56.989 6.999  39.565 1.374   -0.243 1.705  CEP    SFC 35  
SFC CAP    PC10 C 0 1 N N R 59.541 7.366  39.539 1.111   -2.019 3.442  CAP    SFC 36  
SFC OAP    PO10 O 0 1 N N N 60.596 8.273  39.918 0.197   -2.949 4.024  OAP    SFC 37  
SFC C9P    PC9  C 0 1 N N N 59.813 5.960  40.061 2.352   -2.747 2.994  C9P    SFC 38  
SFC O9P    PO9  O 0 1 N N N 59.362 4.984  39.468 2.352   -3.958 2.923  O9P    SFC 39  
SFC N8P    PN8  N 0 1 N N N 60.575 5.835  41.153 3.461   -2.053 2.670  N8P    SFC 40  
SFC C7P    PC7  C 0 1 N N N 60.964 4.600  41.834 4.654   -2.758 2.194  C7P    SFC 41  
SFC C6P    PC6  C 0 1 N N N 59.831 4.254  42.815 5.762   -1.745 1.900  C6P    SFC 42  
SFC C5P    PC5  C 0 1 N N N 59.383 5.459  43.629 6.988   -2.471 1.410  C5P    SFC 43  
SFC O5P    PO5  O 0 1 N N N 60.212 6.203  44.132 6.977   -3.679 1.306  O5P    SFC 44  
SFC N4P    PN4  N 0 1 N N N 58.071 5.616  43.820 8.098   -1.777 1.086  N4P    SFC 45  
SFC C3P    PC3  C 0 1 N N N 57.427 6.680  44.579 9.290   -2.482 0.610  C3P    SFC 46  
SFC C2P    PC2  C 0 1 N N N 57.944 6.490  46.006 10.398  -1.469 0.316  C2P    SFC 47  
SFC S1P    PS1  S 0 1 N N N 57.308 7.755  47.047 11.871  -2.340 -0.273 S1P    SFC 48  
SFC C1     C1   C 0 1 N N N 55.751 7.284  47.451 12.923  -1.012 -0.520 C1     SFC 49  
SFC O1     O1   O 0 1 N N N 55.466 6.085  47.499 12.542  0.115  -0.287 O1     SFC 50  
SFC C2     C2   C 0 1 N N S 54.687 8.320  47.720 14.324  -1.244 -1.026 C2     SFC 51  
SFC C13    C13  C 0 1 N N N 53.589 7.781  48.647 14.265  -1.928 -2.394 C13    SFC 52  
SFC C3     C3   C 0 1 Y N N 55.234 9.610  48.228 15.036  0.077  -1.156 C3     SFC 53  
SFC C4     C4   C 0 1 Y N N 56.042 9.681  49.371 16.192  0.313  -0.435 C4     SFC 54  
SFC C8     C8   C 0 1 Y N N 56.528 10.920 49.805 16.846  1.525  -0.554 C8     SFC 55  
SFC C7     C7   C 0 1 Y N N 56.221 12.090 49.109 16.345  2.501  -1.396 C7     SFC 56  
SFC C6     C6   C 0 1 Y N N 55.401 12.009 47.981 15.187  2.267  -2.113 C6     SFC 57  
SFC C5     C5   C 0 1 Y N N 54.914 10.778 47.539 14.535  1.053  -1.997 C5     SFC 58  
SFC C9     C9   C 0 1 N N N 56.711 13.448 49.602 17.058  3.822  -1.526 C9     SFC 59  
SFC C10    C10  C 0 1 N N N 58.131 13.865 49.215 18.087  3.737  -2.656 C10    SFC 60  
SFC C12    C12  C 0 1 N N N 58.152 15.372 48.937 17.364  3.533  -3.989 C12    SFC 61  
SFC C11    C11  C 0 1 N N N 59.177 13.463 50.263 18.896  5.034  -2.707 C11    SFC 62  
SFC HO7    HO7  H 0 1 N N N 65.583 10.554 30.982 -11.654 5.907  1.056  HO7    SFC 63  
SFC HO8    HO8  H 0 1 N N N 63.136 9.995  33.466 ?       ?      ?      HO8    SFC 64  
SFC "H3'"  H3*  H 0 1 N N N 64.746 11.019 34.550 -9.939  1.864  0.989  "H3'"  SFC 65  
SFC "H2'"  H2*  H 0 1 N N N 66.486 12.355 35.389 -10.809 -0.118 0.066  "H2'"  SFC 66  
SFC H7     H7   H 0 1 N N N 65.899 13.335 32.866 -12.430 0.326  -1.541 H7     SFC 67  
SFC "H1'"  H1*  H 0 1 N N N 65.092 14.928 34.735 -10.040 0.873  -2.736 "H1'"  SFC 68  
SFC HN61   1HN6 H 0 0 N N N 68.911 17.198 39.684 -11.014 -5.606 -3.411 HN61   SFC 69  
SFC HN62   2HN6 H 0 0 N N N 69.391 18.577 38.666 -12.273 -5.633 -4.523 HN62   SFC 70  
SFC H11    H11  H 0 1 N N N 67.709 18.547 34.640 -13.461 -1.278 -5.189 H11    SFC 71  
SFC HN7    HN7  H 0 1 N N N 67.394 15.026 39.391 -9.539  -4.222 -1.989 HN7    SFC 72  
SFC H9     H9   H 0 1 N N N 65.831 13.374 38.191 -8.603  -2.080 -0.975 H9     SFC 73  
SFC "H4'"  H4*  H 0 1 N N N 62.471 12.686 34.927 -8.221  2.501  -1.282 "H4'"  SFC 74  
SFC "H5'1" 1H5* H 0 0 N N N 62.439 11.895 37.250 -7.746  0.676  1.121  "H5'1" SFC 75  
SFC "H5'2" 2H5* H 0 0 N N N 64.096 11.207 37.011 -7.613  2.451  1.166  "H5'2" SFC 76  
SFC HO1    HO1  H 0 1 N N N 60.895 8.785  34.870 -5.010  3.452  1.570  HO1    SFC 77  
SFC HO4    HO4  H 0 1 N N N 58.001 11.587 38.268 -2.063  2.358  2.676  HO4    SFC 78  
SFC H41    1H4  H 0 1 N N N 56.909 9.607  39.334 -1.537  -1.512 3.044  H41    SFC 79  
SFC H42    2H4  H 0 1 N N N 58.662 10.017 39.562 -0.708  0.011  3.446  H42    SFC 80  
SFC H11X   1H1  H 0 0 N N N 57.183 8.878  41.605 -0.446  -3.164 1.520  H11X   SFC 81  
SFC H12    2H1  H 0 1 N N N 58.979 8.894  41.672 -0.259  -1.899 0.282  H12    SFC 82  
SFC H13    3H1  H 0 1 N N N 58.081 7.372  41.993 1.161   -2.818 0.837  H13    SFC 83  
SFC H141   1H14 H 0 0 N N N 57.391 6.066  39.144 2.270   -0.694 1.280  H141   SFC 84  
SFC H142   2H14 H 0 0 N N N 56.330 7.480  38.827 0.852   0.325  0.934  H142   SFC 85  
SFC H143   3H14 H 0 0 N N N 56.416 6.773  40.476 1.654   0.424  2.520  H143   SFC 86  
SFC H1     H1   H 0 1 N N N 59.521 7.259  38.444 1.381   -1.263 4.181  H1     SFC 87  
SFC H3     H3   H 0 1 N N N 61.131 8.472  39.159 -0.015  -3.599 3.340  H3     SFC 88  
SFC HN8    HN8  H 0 1 N N N 60.919 6.686  41.551 3.470   -1.087 2.753  HN8    SFC 89  
SFC H71    1H7  H 0 1 N N N 61.918 4.729  42.366 4.412   -3.307 1.284  H71    SFC 90  
SFC H72    2H7  H 0 1 N N N 61.099 3.788  41.105 4.993   -3.456 2.959  H72    SFC 91  
SFC H61    1H6  H 0 1 N N N 60.211 3.495  43.515 6.004   -1.197 2.810  H61    SFC 92  
SFC H62    2H6  H 0 1 N N N 58.971 3.882  42.239 5.422   -1.048 1.134  H62    SFC 93  
SFC HN4    HN4  H 0 1 N N N 57.470 4.935  43.400 8.106   -0.810 1.169  HN4    SFC 94  
SFC H31    1H3  H 0 1 N N N 56.330 6.631  44.521 9.048   -3.031 -0.300 H31    SFC 95  
SFC H32    2H3  H 0 1 N N N 57.698 7.671  44.185 9.630   -3.180 1.375  H32    SFC 96  
SFC H21    1H2  H 0 1 N N N 59.043 6.542  46.003 10.640  -0.920 1.226  H21    SFC 97  
SFC H22    2H2  H 0 1 N N N 57.618 5.510  46.384 10.059  -0.771 -0.450 H22    SFC 98  
SFC H2     H2   H 0 1 N N N 54.232 8.539  46.743 14.863  -1.881 -0.325 H2     SFC 99  
SFC H131   1H13 H 0 0 N N N 53.234 6.811  48.269 13.725  -1.292 -3.095 H131   SFC 100 
SFC H132   2H13 H 0 0 N N N 52.751 8.493  48.676 15.277  -2.096 -2.760 H132   SFC 101 
SFC H133   3H13 H 0 0 N N N 53.995 7.652  49.661 13.749  -2.884 -2.300 H133   SFC 102 
SFC H4     H4   H 0 1 N N N 56.289 8.782  49.916 16.583  -0.450 0.222  H4     SFC 103 
SFC H8     H8   H 0 1 N N N 57.147 10.971 50.688 17.749  1.709  0.009  H8     SFC 104 
SFC H6     H6   H 0 1 N N N 55.141 12.910 47.445 14.795  3.029  -2.770 H6     SFC 105 
SFC H5     H5   H 0 1 N N N 54.287 10.731 46.661 13.633  0.869  -2.561 H5     SFC 106 
SFC H91    1H9  H 0 1 N N N 56.725 13.367 50.699 17.565  4.055  -0.590 H91    SFC 107 
SFC H92    2H9  H 0 1 N N N 56.030 14.205 49.185 16.334  4.605  -1.752 H92    SFC 108 
SFC H10    H10  H 0 1 N N N 58.413 13.322 48.301 18.757  2.897  -2.474 H10    SFC 109 
SFC H121   1H12 H 0 0 N N N 57.259 15.650 48.358 18.097  3.473  -4.794 H121   SFC 110 
SFC H122   2H12 H 0 0 N N N 59.055 15.626 48.363 16.787  2.609  -3.953 H122   SFC 111 
SFC H123   3H12 H 0 0 N N N 58.157 15.921 49.890 16.693  4.373  -4.171 H123   SFC 112 
SFC H111   1H11 H 0 0 N N N 58.894 12.500 50.713 18.226  5.874  -2.889 H111   SFC 113 
SFC H112   2H11 H 0 0 N N N 59.226 14.234 51.046 19.411  5.179  -1.758 H112   SFC 114 
SFC H113   3H11 H 0 0 N N N 60.161 13.367 49.781 19.629  4.973  -3.512 H113   SFC 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 
SFC O7A P3B    SING N N 1   
SFC O7A HO7    SING N N 2   
SFC P3B O9A    DOUB N N 3   
SFC P3B O8A    SING N N 4   
SFC P3B O3B    SING N N 5   
SFC O8A HO8    SING N N 6   
SFC O3B C3B    SING N N 7   
SFC C3B C2B    SING N N 8   
SFC C3B C4B    SING N N 9   
SFC C3B "H3'"  SING N N 10  
SFC C2B O2B    SING N N 11  
SFC C2B C1B    SING N N 12  
SFC C2B "H2'"  SING N N 13  
SFC O2B H7     SING N N 14  
SFC C1B N9A    SING N N 15  
SFC C1B O4B    SING N N 16  
SFC C1B "H1'"  SING N N 17  
SFC N9A C4A    SING Y N 18  
SFC N9A C8A    DOUB Y N 19  
SFC C4A C5A    DOUB Y N 20  
SFC C4A N3A    SING Y N 21  
SFC C5A C6A    SING Y N 22  
SFC C5A N7A    SING Y N 23  
SFC C6A N6A    SING N N 24  
SFC C6A N1A    DOUB Y N 25  
SFC N6A HN61   SING N N 26  
SFC N6A HN62   SING N N 27  
SFC N1A C2A    SING Y N 28  
SFC C2A N3A    DOUB Y N 29  
SFC C2A H11    SING N N 30  
SFC N7A C8A    SING Y N 31  
SFC N7A HN7    SING N N 32  
SFC C8A H9     SING N N 33  
SFC O4B C4B    SING N N 34  
SFC C4B C5B    SING N N 35  
SFC C4B "H4'"  SING N N 36  
SFC C5B O5B    SING N N 37  
SFC C5B "H5'1" SING N N 38  
SFC C5B "H5'2" SING N N 39  
SFC O5B P1A    SING N N 40  
SFC P1A O1A    SING N N 41  
SFC P1A O2A    DOUB N N 42  
SFC P1A O3A    SING N N 43  
SFC O1A HO1    SING N N 44  
SFC O3A P2A    SING N N 45  
SFC P2A O4A    SING N N 46  
SFC P2A O5A    DOUB N N 47  
SFC P2A O6A    SING N N 48  
SFC O4A HO4    SING N N 49  
SFC O6A CCP    SING N N 50  
SFC CCP CBP    SING N N 51  
SFC CCP H41    SING N N 52  
SFC CCP H42    SING N N 53  
SFC CBP CDP    SING N N 54  
SFC CBP CEP    SING N N 55  
SFC CBP CAP    SING N N 56  
SFC CDP H11X   SING N N 57  
SFC CDP H12    SING N N 58  
SFC CDP H13    SING N N 59  
SFC CEP H141   SING N N 60  
SFC CEP H142   SING N N 61  
SFC CEP H143   SING N N 62  
SFC CAP OAP    SING N N 63  
SFC CAP C9P    SING N N 64  
SFC CAP H1     SING N N 65  
SFC OAP H3     SING N N 66  
SFC C9P O9P    DOUB N N 67  
SFC C9P N8P    SING N N 68  
SFC N8P C7P    SING N N 69  
SFC N8P HN8    SING N N 70  
SFC C7P C6P    SING N N 71  
SFC C7P H71    SING N N 72  
SFC C7P H72    SING N N 73  
SFC C6P C5P    SING N N 74  
SFC C6P H61    SING N N 75  
SFC C6P H62    SING N N 76  
SFC C5P O5P    DOUB N N 77  
SFC C5P N4P    SING N N 78  
SFC N4P C3P    SING N N 79  
SFC N4P HN4    SING N N 80  
SFC C3P C2P    SING N N 81  
SFC C3P H31    SING N N 82  
SFC C3P H32    SING N N 83  
SFC C2P S1P    SING N N 84  
SFC C2P H21    SING N N 85  
SFC C2P H22    SING N N 86  
SFC S1P C1     SING N N 87  
SFC C1  O1     DOUB N N 88  
SFC C1  C2     SING N N 89  
SFC C2  C13    SING N N 90  
SFC C2  C3     SING N N 91  
SFC C2  H2     SING N N 92  
SFC C13 H131   SING N N 93  
SFC C13 H132   SING N N 94  
SFC C13 H133   SING N N 95  
SFC C3  C4     SING Y N 96  
SFC C3  C5     DOUB Y N 97  
SFC C4  C8     DOUB Y N 98  
SFC C4  H4     SING N N 99  
SFC C8  C7     SING Y N 100 
SFC C8  H8     SING N N 101 
SFC C7  C6     DOUB Y N 102 
SFC C7  C9     SING N N 103 
SFC C6  C5     SING Y N 104 
SFC C6  H6     SING N N 105 
SFC C5  H5     SING N N 106 
SFC C9  C10    SING N N 107 
SFC C9  H91    SING N N 108 
SFC C9  H92    SING N N 109 
SFC C10 C12    SING N N 110 
SFC C10 C11    SING N N 111 
SFC C10 H10    SING N N 112 
SFC C12 H121   SING N N 113 
SFC C12 H122   SING N N 114 
SFC C12 H123   SING N N 115 
SFC C11 H111   SING N N 116 
SFC C11 H112   SING N N 117 
SFC 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 
SFC 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 
SFC 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+/m0/s1/fC34H53N7O17P3S/h36-37,40,47-48,50,52H,35H2/q+1
;
SFC InChIKey         InChI                1.02b NXIKDQUQQHUCJH-QIRAEPTADP 
SFC 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 
SFC 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 
SFC 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 
SFC 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 
SFC "SYSTEMATIC NAME" ACDLabs              10.04 
;6-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-{(3S,5R,9R,20S)-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)
;
SFC "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] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
;
# 
