data_CS8
# 
_chem_comp.id                                    CS8 
_chem_comp.name                                  "3-THIAOCTANOYL-COENZYME A" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C28 H48 N7 O17 P3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-12 
_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                        911.769 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     CS8 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
CS8 OAP    PO10 O 0 1 N N N -17.503 -16.747 83.872 3.528  4.492  5.257  OAP    CS8 1   
CS8 CAP    PC10 C 0 1 N N R -17.357 -16.148 82.569 4.169  3.388  4.623  CAP    CS8 2   
CS8 C9P    PC9  C 0 1 N N N -17.949 -14.738 82.660 3.377  3.101  3.350  C9P    CS8 3   
CS8 O9P    PO9  O 0 1 N N N -18.421 -14.253 81.615 2.851  3.995  2.688  O9P    CS8 4   
CS8 N8P    PN8  N 0 1 N N N -17.971 -14.019 83.837 3.348  1.754  3.028  N8P    CS8 5   
CS8 C7P    PC7  C 0 1 N N N -18.492 -12.690 83.781 2.682  1.239  1.854  C7P    CS8 6   
CS8 C6P    PC6  C 0 1 N N N -19.662 -12.594 84.748 3.653  1.209  0.682  C6P    CS8 7   
CS8 C5P    PC5  C 0 1 N N N -20.734 -11.609 84.306 4.853  0.318  0.946  C5P    CS8 8   
CS8 O5P    PO5  O 0 1 N N N -20.555 -11.011 83.223 5.013  -0.303 1.993  O5P    CS8 9   
CS8 N4P    PN4  N 0 1 N N N -21.816 -11.472 85.189 5.725  0.304  -0.133 N4P    CS8 10  
CS8 C3P    PC3  C 0 1 N N N -22.780 -10.492 84.694 6.949  -0.463 -0.143 C3P    CS8 11  
CS8 C2P    PC2  C 0 1 N N N -24.148 -10.649 85.295 8.143  0.314  0.396  C2P    CS8 12  
CS8 S1P    PS1  S 0 1 N N N -25.493 -9.954  84.276 9.662  -0.686 0.414  S1P    CS8 13  
CS8 "C1'"  C1*  C 0 1 N N N -25.551 -8.260  84.785 10.783 0.465  1.155  "C1'"  CS8 14  
CS8 "O1'"  O1*  O 0 1 N N N -24.739 -8.006  85.653 10.441 1.590  1.496  "O1'"  CS8 15  
CS8 "C2'"  C2*  C 0 1 N N N -26.539 -7.253  84.241 12.173 -0.110 1.302  "C2'"  CS8 16  
CS8 "S3'"  S3*  S 0 1 N N N -26.443 -5.637  85.008 13.305 1.084  2.056  "S3'"  CS8 17  
CS8 "C4'"  C4*  C 0 1 N N N -27.099 -4.583  83.692 14.801 0.068  2.063  "C4'"  CS8 18  
CS8 "C5'"  C5*  C 0 1 N N N -28.571 -4.830  83.375 15.982 0.851  2.630  "C5'"  CS8 19  
CS8 "C6'"  C6*  C 0 1 N N N -29.081 -3.901  82.270 17.253 -0.002 2.632  "C6'"  CS8 20  
CS8 "C7'"  C7*  C 0 1 N N N -28.448 -4.194  80.919 18.435 0.761  3.231  "C7'"  CS8 21  
CS8 "C8'"  C8*  C 0 1 N N N -27.746 -2.952  80.382 19.691 -0.094 3.266  "C8'"  CS8 22  
CS8 CBP    PC11 C 0 1 N N N -15.862 -16.243 82.136 5.671  3.723  4.382  CBP    CS8 23  
CS8 CDP    PC13 C 0 1 N N N -14.936 -15.539 83.143 6.338  2.515  3.680  CDP    CS8 24  
CS8 CEP    PC14 C 0 1 N N N -15.645 -15.629 80.757 6.409  3.948  5.716  CEP    CS8 25  
CS8 CCP    PC12 C 0 1 N N N -15.448 -17.700 82.073 5.827  4.972  3.480  CCP    CS8 26  
CS8 O6A    AO6  O 0 1 N N N -14.850 -18.347 83.190 7.201  5.276  3.261  O6A    CS8 27  
CS8 P2A    AP2  P 0 1 N N S -14.712 -19.934 83.208 7.564  6.552  2.340  P2A    CS8 28  
CS8 O4A    AO4  O 0 1 N N N -15.383 -20.446 84.431 9.025  6.831  2.139  O4A    CS8 29  
CS8 O5A    AO5  O 0 1 N N N -13.290 -20.264 83.476 6.720  7.769  2.990  O5A    CS8 30  
CS8 O3A    AO3  O 0 1 N N N -15.295 -20.741 81.932 6.742  6.202  0.993  O3A    CS8 31  
CS8 P1A    AP1  P 0 1 N N R -14.373 -21.517 80.880 6.498  7.061  -0.355 P1A    CS8 32  
CS8 O1A    AO1  O 0 1 N N N -13.727 -22.644 81.583 5.798  8.372  -0.143 O1A    CS8 33  
CS8 O2A    AO2  O 0 1 N N N -13.539 -20.528 80.130 5.711  6.033  -1.325 O2A    CS8 34  
CS8 O5B    AO5* O 0 1 N N N -15.426 -22.133 79.841 7.983  7.170  -0.988 O5B    CS8 35  
CS8 C5B    AC5* C 0 1 N N N -16.375 -23.106 80.269 8.738  5.995  -1.231 C5B    CS8 36  
CS8 C4B    AC4* C 0 1 N N R -17.226 -23.568 79.109 10.081 6.384  -1.823 C4B    CS8 37  
CS8 O4B    AO4* O 0 1 N N N -18.123 -22.495 78.632 10.812 7.189  -0.883 O4B    CS8 38  
CS8 C1B    AC1* C 0 1 N N R -17.886 -22.267 77.250 12.222 6.942  -1.072 C1B    CS8 39  
CS8 N9A    AN9  N 0 1 Y N N -17.944 -20.854 76.852 12.838 6.623  0.216  N9A    CS8 40  
CS8 C8A    AC8  C 0 1 Y N N -17.258 -19.733 77.275 12.246 5.944  1.249  C8A    CS8 41  
CS8 N7A    AN7  N 0 1 Y N N -17.609 -18.624 76.650 13.051 5.810  2.283  N7A    CS8 42  
CS8 C5A    AC5  C 0 1 Y N N -18.590 -19.036 75.758 14.216 6.428  1.904  C5A    CS8 43  
CS8 C6A    AC6  C 0 1 Y N N -19.381 -18.343 74.785 15.431 6.620  2.555  C6A    CS8 44  
CS8 N1A    AN1  N 0 1 Y N N -20.277 -19.070 74.055 16.423 7.284  1.915  N1A    CS8 45  
CS8 C2A    AC2  C 0 1 Y N N -20.378 -20.401 74.281 16.170 7.730  0.661  C2A    CS8 46  
CS8 N3A    AN3  N 0 1 Y N N -19.692 -21.155 75.160 15.041 7.607  -0.070 N3A    CS8 47  
CS8 C4A    AC4  C 0 1 Y N N -18.806 -20.409 75.873 14.104 6.941  0.622  C4A    CS8 48  
CS8 N6A    AN6  N 0 1 N N N -19.285 -17.027 74.561 15.631 6.134  3.858  N6A    CS8 49  
CS8 C2B    AC2* C 0 1 N N R -16.470 -22.801 76.952 12.361 5.828  -2.111 C2B    CS8 50  
CS8 O2B    AO2* O 0 1 N N N -16.331 -23.134 75.582 12.667 6.404  -3.380 O2B    CS8 51  
CS8 C3B    AC3* C 0 1 N N S -16.356 -23.977 77.914 10.981 5.196  -2.114 C3B    CS8 52  
CS8 O3B    AO3* O 0 1 N N N -16.743 -25.204 77.330 10.653 4.567  -3.334 O3B    CS8 53  
CS8 P3B    AP3* P 0 1 N N N -16.608 -26.783 77.543 11.593 3.358  -3.844 P3B    CS8 54  
CS8 O7A    AO7  O 0 1 N N N -15.290 -27.196 76.973 11.183 2.738  -5.148 O7A    CS8 55  
CS8 O8A    AO8  O 0 1 N N N -16.668 -27.015 79.028 11.641 2.347  -2.583 O8A    CS8 56  
CS8 O9A    AO9  O 0 1 N N N -17.769 -27.426 76.839 13.064 4.029  -3.840 O9A    CS8 57  
CS8 H10    H10  H 0 1 N N N -17.535 -17.692 83.785 3.334  5.137  4.560  H10    CS8 58  
CS8 H1     H1   H 0 1 N N N -17.907 -16.666 81.769 4.083  2.531  5.303  H1     CS8 59  
CS8 HN8    HN8  H 0 1 N N N -17.636 -14.412 84.694 3.835  1.089  3.621  HN8    CS8 60  
CS8 H71    1H7  H 0 1 N N N -17.711 -11.970 84.067 2.302  0.233  2.066  H71    CS8 61  
CS8 H72    2H7  H 0 1 N N N -18.826 -12.457 82.759 1.818  1.871  1.622  H72    CS8 62  
CS8 H61    1H6  H 0 1 N N N -20.123 -13.589 84.828 4.015  2.222  0.468  H61    CS8 63  
CS8 H62    2H6  H 0 1 N N N -19.263 -12.233 85.708 3.143  0.844  -0.219 H62    CS8 64  
CS8 HN4    HN4  H 0 1 N N N -21.914 -11.979 86.045 5.493  0.857  -0.953 HN4    CS8 65  
CS8 H31    1H3  H 0 1 N N N -22.408 -9.487  84.943 6.772  -1.340 0.488  H31    CS8 66  
CS8 H32    2H3  H 0 1 N N N -22.878 -10.647 83.609 7.119  -0.816 -1.165 H32    CS8 67  
CS8 H21    1H2  H 0 1 N N N -24.341 -11.724 85.424 8.326  1.212  -0.202 H21    CS8 68  
CS8 H22    2H2  H 0 1 N N N -24.146 -10.094 86.244 7.941  0.627  1.425  H22    CS8 69  
CS8 "H2'1" 1H2* H 0 0 N N N -26.339 -7.129  83.167 12.565 -0.381 0.316  "H2'1" CS8 70  
CS8 "H2'2" 2H2* H 0 0 N N N -27.544 -7.647  84.454 12.137 -1.000 1.938  "H2'2" CS8 71  
CS8 "H4'1" 1H4* H 0 0 N N N -26.991 -3.536  84.010 14.609 -0.828 2.661  "H4'1" CS8 72  
CS8 "H4'2" 2H4* H 0 0 N N N -26.531 -4.817  82.780 15.007 -0.248 1.035  "H4'2" CS8 73  
CS8 "H5'1" 1H5* H 0 0 N N N -28.689 -5.872  83.042 16.156 1.755  2.033  "H5'1" CS8 74  
CS8 "H5'2" 2H5* H 0 0 N N N -29.155 -4.631  84.286 15.763 1.173  3.656  "H5'2" CS8 75  
CS8 "H6'1" 1H6* H 0 0 N N N -30.169 -4.033  82.180 17.494 -0.305 1.606  "H6'1" CS8 76  
CS8 "H6'2" 2H6* H 0 0 N N N -28.812 -2.871  82.549 17.079 -0.919 3.207  "H6'2" CS8 77  
CS8 "H7'1" 1H7* H 0 0 N N N -27.713 -5.004  81.033 18.631 1.665  2.643  "H7'1" CS8 78  
CS8 "H7'2" 2H7* H 0 0 N N N -29.236 -4.494  80.212 18.191 1.085  4.250  "H7'2" CS8 79  
CS8 "H8'1" 1H8* H 0 0 N N N -27.577 -2.241  81.204 19.538 -0.992 3.874  "H8'1" CS8 80  
CS8 "H8'2" 2H8* H 0 0 N N N -26.780 -3.239  79.941 19.980 -0.407 2.258  "H8'2" CS8 81  
CS8 "H8'3" 3H8* H 0 0 N N N -28.375 -2.479  79.613 20.522 0.471  3.698  "H8'3" CS8 82  
CS8 H131   1H13 H 0 0 N N N -13.952 -15.371 82.681 6.201  1.598  4.264  H131   CS8 83  
CS8 H132   2H13 H 0 0 N N N -15.375 -14.573 83.431 7.416  2.665  3.555  H132   CS8 84  
CS8 H133   3H13 H 0 0 N N N -14.819 -16.170 84.036 5.913  2.345  2.684  H133   CS8 85  
CS8 H141   1H14 H 0 0 N N N -15.593 -14.534 80.847 7.491  4.040  5.567  H141   CS8 86  
CS8 H142   2H14 H 0 0 N N N -14.704 -16.007 80.331 6.246  3.109  6.403  H142   CS8 87  
CS8 H143   3H14 H 0 0 N N N -16.482 -15.903 80.098 6.075  4.865  6.213  H143   CS8 88  
CS8 H121   1H12 H 0 0 N N N -16.369 -18.262 81.861 5.367  5.851  3.944  H121   CS8 89  
CS8 H122   2H12 H 0 0 N N N -14.638 -17.694 81.329 5.359  4.814  2.503  H122   CS8 90  
CS8 HO5    HO5  H 0 1 N N N -12.820 -20.335 82.653 6.819  8.670  2.614  HO5    CS8 91  
CS8 HO2    HO2  H 0 1 N N N -13.362 -19.777 80.684 4.750  5.894  -1.189 HO2    CS8 92  
CS8 H11    1H1  H 0 1 N N N -15.839 -23.970 80.688 8.875  5.462  -0.286 H11    CS8 93  
CS8 H12    2H1  H 0 1 N N N -17.028 -22.653 81.030 8.183  5.357  -1.925 H12    CS8 94  
CS8 "H4'"  H4*  H 0 1 N N N -17.810 -24.422 79.482 9.907  6.982  -2.725 "H4'"  CS8 95  
CS8 "H1'"  H1*  H 0 1 N N N -18.680 -22.775 76.683 12.694 7.877  -1.392 "H1'"  CS8 96  
CS8 H8     H8   H 0 1 N N N -16.503 -19.761 78.047 11.232 5.574  1.190  H8     CS8 97  
CS8 H2     H2   H 0 1 N N N -21.103 -20.926 73.677 16.986 8.258  0.179  H2     CS8 98  
CS8 HN61   1HN6 H 0 0 N N N -19.261 -16.541 75.434 15.101 6.520  4.616  HN61   CS8 99  
CS8 HN62   2HN6 H 0 0 N N N -18.447 -16.836 74.050 16.366 5.474  4.030  HN62   CS8 100 
CS8 "H2'"  H2*  H 0 1 N N N -15.655 -22.079 77.108 13.153 5.108  -1.889 "H2'"  CS8 101 
CS8 H3     H3   H 0 1 N N N -16.300 -22.338 75.064 12.636 5.687  -4.038 H3     CS8 102 
CS8 "H3'"  H3*  H 0 1 N N N -15.316 -24.170 78.216 10.913 4.461  -1.303 "H3'"  CS8 103 
CS8 HO8    HO8  H 0 1 N N N -16.681 -27.949 79.203 12.110 1.491  -2.679 HO8    CS8 104 
CS8 HO9    HO9  H 0 1 N N N -18.478 -27.562 77.456 13.819 3.519  -4.203 HO9    CS8 105 
# 
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 
CS8 OAP   CAP    SING N N 1   
CS8 OAP   H10    SING N N 2   
CS8 CAP   C9P    SING N N 3   
CS8 CAP   CBP    SING N N 4   
CS8 CAP   H1     SING N N 5   
CS8 C9P   O9P    DOUB N N 6   
CS8 C9P   N8P    SING N N 7   
CS8 N8P   C7P    SING N N 8   
CS8 N8P   HN8    SING N N 9   
CS8 C7P   C6P    SING N N 10  
CS8 C7P   H71    SING N N 11  
CS8 C7P   H72    SING N N 12  
CS8 C6P   C5P    SING N N 13  
CS8 C6P   H61    SING N N 14  
CS8 C6P   H62    SING N N 15  
CS8 C5P   O5P    DOUB N N 16  
CS8 C5P   N4P    SING N N 17  
CS8 N4P   C3P    SING N N 18  
CS8 N4P   HN4    SING N N 19  
CS8 C3P   C2P    SING N N 20  
CS8 C3P   H31    SING N N 21  
CS8 C3P   H32    SING N N 22  
CS8 C2P   S1P    SING N N 23  
CS8 C2P   H21    SING N N 24  
CS8 C2P   H22    SING N N 25  
CS8 S1P   "C1'"  SING N N 26  
CS8 "C1'" "O1'"  DOUB N N 27  
CS8 "C1'" "C2'"  SING N N 28  
CS8 "C2'" "S3'"  SING N N 29  
CS8 "C2'" "H2'1" SING N N 30  
CS8 "C2'" "H2'2" SING N N 31  
CS8 "C4'" "S3'"  SING N N 32  
CS8 "C4'" "C5'"  SING N N 33  
CS8 "C4'" "H4'1" SING N N 34  
CS8 "C4'" "H4'2" SING N N 35  
CS8 "C5'" "C6'"  SING N N 36  
CS8 "C5'" "H5'1" SING N N 37  
CS8 "C5'" "H5'2" SING N N 38  
CS8 "C6'" "C7'"  SING N N 39  
CS8 "C6'" "H6'1" SING N N 40  
CS8 "C6'" "H6'2" SING N N 41  
CS8 "C7'" "C8'"  SING N N 42  
CS8 "C7'" "H7'1" SING N N 43  
CS8 "C7'" "H7'2" SING N N 44  
CS8 "C8'" "H8'1" SING N N 45  
CS8 "C8'" "H8'2" SING N N 46  
CS8 "C8'" "H8'3" SING N N 47  
CS8 CBP   CDP    SING N N 48  
CS8 CBP   CEP    SING N N 49  
CS8 CBP   CCP    SING N N 50  
CS8 CDP   H131   SING N N 51  
CS8 CDP   H132   SING N N 52  
CS8 CDP   H133   SING N N 53  
CS8 CEP   H141   SING N N 54  
CS8 CEP   H142   SING N N 55  
CS8 CEP   H143   SING N N 56  
CS8 CCP   O6A    SING N N 57  
CS8 CCP   H121   SING N N 58  
CS8 CCP   H122   SING N N 59  
CS8 O6A   P2A    SING N N 60  
CS8 P2A   O4A    DOUB N N 61  
CS8 P2A   O5A    SING N N 62  
CS8 P2A   O3A    SING N N 63  
CS8 O5A   HO5    SING N N 64  
CS8 O3A   P1A    SING N N 65  
CS8 P1A   O1A    DOUB N N 66  
CS8 P1A   O2A    SING N N 67  
CS8 P1A   O5B    SING N N 68  
CS8 O2A   HO2    SING N N 69  
CS8 O5B   C5B    SING N N 70  
CS8 C5B   C4B    SING N N 71  
CS8 C5B   H11    SING N N 72  
CS8 C5B   H12    SING N N 73  
CS8 C4B   O4B    SING N N 74  
CS8 C4B   C3B    SING N N 75  
CS8 C4B   "H4'"  SING N N 76  
CS8 O4B   C1B    SING N N 77  
CS8 C1B   N9A    SING N N 78  
CS8 C1B   C2B    SING N N 79  
CS8 C1B   "H1'"  SING N N 80  
CS8 N9A   C8A    SING Y N 81  
CS8 N9A   C4A    SING Y N 82  
CS8 C8A   N7A    DOUB Y N 83  
CS8 C8A   H8     SING N N 84  
CS8 N7A   C5A    SING Y N 85  
CS8 C5A   C6A    DOUB Y N 86  
CS8 C5A   C4A    SING Y N 87  
CS8 C6A   N1A    SING Y N 88  
CS8 C6A   N6A    SING N N 89  
CS8 N1A   C2A    DOUB Y N 90  
CS8 C2A   N3A    SING Y N 91  
CS8 C2A   H2     SING N N 92  
CS8 N3A   C4A    DOUB Y N 93  
CS8 N6A   HN61   SING N N 94  
CS8 N6A   HN62   SING N N 95  
CS8 C2B   O2B    SING N N 96  
CS8 C2B   C3B    SING N N 97  
CS8 C2B   "H2'"  SING N N 98  
CS8 O2B   H3     SING N N 99  
CS8 C3B   O3B    SING N N 100 
CS8 C3B   "H3'"  SING N N 101 
CS8 O3B   P3B    SING N N 102 
CS8 P3B   O7A    DOUB N N 103 
CS8 P3B   O8A    SING N N 104 
CS8 P3B   O9A    SING N N 105 
CS8 O8A   HO8    SING N N 106 
CS8 O9A   HO9    SING N N 107 
# 
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 
CS8 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)CSCCCCC" 
CS8 InChI            InChI                1.02b 
;InChI=1/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1/f/h30-31,41-42,44,46H,29H2
;
CS8 InChIKey         InChI                1.02b JMFXDZKFFYUOAN-LWDXSKPNDP 
CS8 SMILES_CANONICAL CACTVS               3.341 "CCCCCSCC(=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" 
CS8 SMILES           CACTVS               3.341 "CCCCCSCC(=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" 
CS8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCSCC(=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" 
CS8 SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCSCC(=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 
CS8 "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} (pentylsulfanyl)ethanethioate (non-preferred name)
;
CS8 "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] 2-pentylsulfanylethanethioate" 
# 
