data_CO8
# 
_chem_comp.id                                    CO8 
_chem_comp.name                                  "OCTANOYL-COENZYME A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAC 
_chem_comp.formula                               "C29 H50 N7 O17 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        893.730 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CO8 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        2DUB 
_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 
CO8 N1A    AN1  N 0 1 Y N N 96.449  119.800 148.849 2.448  -4.778 -12.276 N1A    CO8 1   
CO8 C2A    AC2  C 0 1 Y N N 97.606  120.465 148.914 3.215  -3.718 -12.099 C2A    CO8 2   
CO8 N3A    AN3  N 0 1 Y N N 97.791  121.784 149.048 2.921  -2.770 -11.234 N3A    CO8 3   
CO8 C4A    AC4  C 0 1 Y N N 96.574  122.478 149.122 1.817  -2.844 -10.497 C4A    CO8 4   
CO8 C5A    AC5  C 0 1 Y N N 95.315  121.910 149.064 0.971  -3.956 -10.645 C5A    CO8 5   
CO8 C6A    AC6  C 0 1 Y N N 95.268  120.492 148.921 1.327  -4.942 -11.581 C6A    CO8 6   
CO8 N6A    AN6  N 0 1 N N N 94.123  119.817 148.859 0.530  -6.056 -11.774 N6A    CO8 7   
CO8 N7A    AN7  N 0 1 Y N N 94.330  122.859 149.162 -0.061 -3.788 -9.785  N7A    CO8 8   
CO8 C8A    AC8  C 0 1 Y N N 94.991  123.995 149.277 0.095  -2.674 -9.131  C8A    CO8 9   
CO8 N9A    AN9  N 0 1 Y N N 96.370  123.841 149.263 1.242  -2.056 -9.532  N9A    CO8 10  
CO8 C1B    AC1* C 0 1 N N R 97.425  124.882 149.414 1.761  -0.782 -9.030  C1B    CO8 11  
CO8 C2B    AC2* C 0 1 N N R 97.559  125.654 148.077 1.131  0.408  -9.797  C2B    CO8 12  
CO8 O2B    AO2* O 0 1 N N N 98.382  124.928 147.129 1.864  0.691  -10.990 O2B    CO8 13  
CO8 C3B    AC3* C 0 1 N N S 98.273  126.954 148.527 1.273  1.565  -8.773  C3B    CO8 14  
CO8 O3B    AO3* O 0 1 N N N 99.679  126.700 148.786 2.425  2.356  -9.069  O3B    CO8 15  
CO8 P3B    AP3* P 0 1 N N N 100.744 127.335 147.867 1.907  3.861  -9.311  P3B    CO8 16  
CO8 O7A    AO7  O 0 1 N N N 101.104 126.320 146.762 1.232  4.353  -8.088  O7A    CO8 17  
CO8 O8A    AO8  O 0 1 N N N 100.202 128.662 147.248 3.161  4.812  -9.651  O8A    CO8 18  
CO8 O9A    AO9  O 0 1 N N N 102.007 127.629 148.707 0.869  3.881  -10.541 O9A    CO8 19  
CO8 C4B    AC4* C 0 1 N N R 97.562  127.171 149.880 1.435  0.848  -7.419  C4B    CO8 20  
CO8 O4B    AO4* O 0 1 N N N 97.048  125.915 150.351 1.342  -0.564 -7.666  O4B    CO8 21  
CO8 C5B    AC5* C 0 1 N N N 96.432  128.182 149.721 0.322  1.283  -6.463  C5B    CO8 22  
CO8 O5B    AO5* O 0 1 N N N 95.382  127.716 148.882 0.477  0.609  -5.213  O5B    CO8 23  
CO8 P1A    AP1  P 0 1 N N R 94.750  128.637 147.817 -0.719 1.111  -4.262  P1A    CO8 24  
CO8 O1A    AO1  O 0 1 N N N 95.760  129.724 147.362 -0.625 2.577  -4.082  O1A    CO8 25  
CO8 O2A    AO2  O 0 1 N N N 94.323  127.775 146.603 -2.133 0.744  -4.938  O2A    CO8 26  
CO8 O3A    AO3  O 0 1 N N N 93.528  129.333 148.440 -0.606 0.387  -2.828  O3A    CO8 27  
CO8 P2A    AP2  P 0 1 N N S 92.292  129.925 147.734 -1.827 0.933  -1.933  P2A    CO8 28  
CO8 O4A    AO4  O 0 1 N N N 91.514  130.837 148.739 -1.716 2.402  -1.789  O4A    CO8 29  
CO8 O5A    AO5  O 0 1 N N N 92.741  130.759 146.505 -3.223 0.569  -2.649  O5A    CO8 30  
CO8 O6A    AO6  O 0 1 N N N 91.380  128.763 147.269 -1.775 0.246  -0.478  O6A    CO8 31  
CO8 CBP    PC11 C 0 1 N N N 90.331  126.550 147.725 -2.887 0.153  1.665   CBP    CO8 32  
CO8 CCP    PC12 C 0 1 N N N 90.737  127.929 148.247 -2.878 0.769  0.265   CCP    CO8 33  
CO8 CDP    PC13 C 0 1 N N N 89.142  126.744 146.766 -1.580 0.498  2.382   CDP    CO8 34  
CO8 CEP    PC14 C 0 1 N N N 89.902  125.670 148.917 -3.022 -1.366 1.554   CEP    CO8 35  
CO8 CAP    PC10 C 0 1 N N R 91.549  125.923 146.988 -4.068 0.713  2.461   CAP    CO8 36  
CO8 OAP    PO10 O 0 1 N N N 92.692  125.847 147.863 -5.279 0.492  1.735   OAP    CO8 37  
CO8 C9P    PC9  C 0 1 N N N 91.347  124.488 146.451 -4.149 0.018  3.796   C9P    CO8 38  
CO8 O9P    PO9  O 0 1 N N N 90.516  124.254 145.565 -5.015 -0.807 3.998   O9P    CO8 39  
CO8 N8P    PN8  N 0 1 N N N 92.187  123.478 146.992 -3.260 0.313  4.764   N8P    CO8 40  
CO8 C7P    PC7  C 0 1 N N N 92.177  122.128 146.558 -3.326 -0.376 6.055   C7P    CO8 41  
CO8 C6P    PC6  C 0 1 N N N 90.885  121.423 146.915 -2.212 0.140  6.968   C6P    CO8 42  
CO8 C5P    PC5  C 0 1 N N N 90.811  120.032 146.336 -2.281 -0.569 8.295   C5P    CO8 43  
CO8 O5P    PO5  O 0 1 N N N 90.916  119.816 145.118 -3.136 -1.406 8.492   O5P    CO8 44  
CO8 N4P    PN4  N 0 1 N N N 90.600  119.032 147.339 -1.392 -0.274 9.264   N4P    CO8 45  
CO8 C3P    PC3  C 0 1 N N N 90.473  117.653 147.037 -1.458 -0.964 10.554  C3P    CO8 46  
CO8 C2P    PC2  C 0 1 N N N 91.493  116.826 147.791 -0.344 -0.447 11.467  C2P    CO8 47  
CO8 S1P    PS1  S 0 1 N N N 91.765  115.152 147.095 -0.427 -1.299 13.062  S1P    CO8 48  
CO8 "C1'"  C1*  C 0 1 N N N 91.001  114.031 148.256 0.888  -0.554 13.865  "C1'"  CO8 49  
CO8 "O1'"  O1*  O 0 1 N N N 90.837  114.441 149.405 1.545  0.292  13.297  "O1'"  CO8 50  
CO8 "C2'"  C2*  C 0 1 N N N 90.776  112.566 147.945 1.230  -0.951 15.278  "C2'"  CO8 51  
CO8 "C3'"  C3*  C 0 1 N N N 90.024  111.646 148.882 2.436  -0.141 15.757  "C3'"  CO8 52  
CO8 "C4'"  C4*  C 0 1 N N N 90.650  110.940 150.057 2.784  -0.544 17.192  "C4'"  CO8 53  
CO8 "C5'"  C5*  C 0 1 N N N 91.752  109.907 149.962 3.990  0.265  17.671  "C5'"  CO8 54  
CO8 "C6'"  C6*  C 0 1 N N N 92.700  109.563 151.092 4.337  -0.136 19.106  "C6'"  CO8 55  
CO8 "C7'"  C7*  C 0 1 N N N 93.629  108.367 151.112 5.544  0.672  19.585  "C7'"  CO8 56  
CO8 "C8'"  C8*  C 0 1 N N N 92.946  107.154 151.667 5.891  0.270  21.020  "C8'"  CO8 57  
CO8 H2A    AH2  H 0 1 N N N 98.519  119.850 148.849 4.117  -3.625 -12.685 H2A    CO8 58  
CO8 H61A   AH61 H 0 0 N N N 93.244  120.331 148.912 0.787  -6.730 -12.423 H61A   CO8 59  
CO8 H62A   AH62 H 0 0 N N N 94.126  119.095 149.580 -0.285 -6.164 -11.260 H62A   CO8 60  
CO8 H8A    AH8  H 0 1 N N N 94.456  124.955 149.373 -0.582 -2.295 -8.381  H8A    CO8 61  
CO8 H1B    AH1* H 0 1 N N N 98.345  124.345 149.743 2.848  -0.755 -9.107  H1B    CO8 62  
CO8 H2B    AH2* H 0 1 N N N 96.584  125.819 147.560 0.083  0.213  -10.023 H2B    CO8 63  
CO8 HO2A   AHO2 H 0 0 N N N 98.464  125.401 146.309 1.813  -0.099 -11.544 HO2A   CO8 64  
CO8 H3B    AH3* H 0 1 N N N 98.227  127.792 147.793 0.376  2.185  -8.772  H3B    CO8 65  
CO8 HOA8   8HOA H 0 0 N N N 100.857 129.052 146.682 2.807  5.702  -9.788  HOA8   CO8 66  
CO8 HOA9   9HOA H 0 0 N N N 102.662 128.019 148.141 1.347  3.554  -11.316 HOA9   CO8 67  
CO8 H4B    AH4* H 0 1 N N N 98.289  127.571 150.623 2.408  1.086  -6.988  H4B    CO8 68  
CO8 H51A   AH51 H 0 0 N N N 96.036  128.496 150.715 -0.645 1.032  -6.895  H51A   CO8 69  
CO8 H52A   AH52 H 0 0 N N N 96.823  129.162 149.361 0.381  2.360  -6.304  H52A   CO8 70  
CO8 HOA2   2HOA H 0 0 N N N 93.934  128.341 145.947 -2.154 -0.217 -5.037  HOA2   CO8 71  
CO8 HOA5   5HOA H 0 0 N N N 91.979  131.123 146.069 -3.255 -0.394 -2.723  HOA5   CO8 72  
CO8 H121   1H12 H 0 0 N N N 91.375  127.829 149.155 -3.809 0.523  -0.245  H121   CO8 73  
CO8 H122   2H12 H 0 0 N N N 89.857  128.453 148.689 -2.783 1.852  0.344   H122   CO8 74  
CO8 H131   1H13 H 0 0 N N N 88.846  125.738 146.385 -1.546 1.570  2.579   H131   CO8 75  
CO8 H132   2H13 H 0 0 N N N 88.294  127.297 147.233 -1.528 -0.045 3.325   H132   CO8 76  
CO8 H133   3H13 H 0 0 N N N 89.358  127.470 145.948 -0.736 0.217  1.753   H133   CO8 77  
CO8 H141   1H14 H 0 0 N N N 89.606  124.664 148.536 -3.953 -1.611 1.043   H141   CO8 78  
CO8 H142   2H14 H 0 0 N N N 90.687  125.611 149.706 -2.180 -1.764 0.987   H142   CO8 79  
CO8 H143   3H14 H 0 0 N N N 89.100  126.145 149.529 -3.028 -1.804 2.551   H143   CO8 80  
CO8 H10    H10  H 0 1 N N N 91.692  126.607 146.119 -3.927 1.783  2.616   H10    CO8 81  
CO8 HO1    HO1  H 0 1 N N N 93.435  125.464 147.412 -5.365 -0.463 1.619   HO1    CO8 82  
CO8 HN8    HN8  H 0 1 N N N 92.835  123.737 147.735 -2.576 0.982  4.607   HN8    CO8 83  
CO8 H71    1H7  H 0 1 N N N 92.389  122.053 145.465 -3.202 -1.448 5.901   H71    CO8 84  
CO8 H72    2H7  H 0 1 N N N 93.061  121.572 146.948 -4.294 -0.186 6.519   H72    CO8 85  
CO8 H61    1H6  H 0 1 N N N 90.726  121.408 148.018 -2.337 1.212  7.122   H61    CO8 86  
CO8 H62    2H6  H 0 1 N N N 89.999  122.030 146.615 -1.245 -0.049 6.503   H62    CO8 87  
CO8 HN4    HN4  H 0 1 N N N 90.537  119.315 148.316 -0.707 0.395  9.106   HN4    CO8 88  
CO8 H31    1H3  H 0 1 N N N 89.435  117.288 147.220 -1.334 -2.036 10.400  H31    CO8 89  
CO8 H32    2H3  H 0 1 N N N 90.528  117.468 145.938 -2.426 -0.774 11.019  H32    CO8 90  
CO8 H21    1H2  H 0 1 N N N 92.459  117.376 147.871 -0.469 0.624  11.621  H21    CO8 91  
CO8 H22    2H2  H 0 1 N N N 91.221  116.760 148.870 0.622  -0.637 11.003  H22    CO8 92  
CO8 "H2'1" 1H2* H 0 0 N N N 90.285  112.504 146.945 1.470  -2.014 15.310  "H2'1" CO8 93  
CO8 "H2'2" 2H2* H 0 0 N N N 91.772  112.105 147.747 0.377  -0.752 15.928  "H2'2" CO8 94  
CO8 "H3'1" 1H3* H 0 0 N N N 89.152  112.220 149.273 2.196  0.921  15.726  "H3'1" CO8 95  
CO8 "H3'2" 2H3* H 0 0 N N N 89.538  110.864 148.252 3.289  -0.340 15.108  "H3'2" CO8 96  
CO8 "H4'1" 1H4* H 0 0 N N N 91.012  111.732 150.752 3.024  -1.606 17.223  "H4'1" CO8 97  
CO8 "H4'2" 2H4* H 0 0 N N N 89.817  110.469 150.629 1.931  -0.344 17.842  "H4'2" CO8 98  
CO8 "H5'1" 1H5* H 0 0 N N N 91.276  108.953 149.635 3.750  1.328  17.640  "H5'1" CO8 99  
CO8 "H5'2" 2H5* H 0 0 N N N 92.380  110.181 149.082 4.842  0.066  17.022  "H5'2" CO8 100 
CO8 "H6'1" 1H6* H 0 0 N N N 93.333  110.464 151.265 4.577  -1.199 19.137  "H6'1" CO8 101 
CO8 "H6'2" 2H6* H 0 0 N N N 92.085  109.508 152.021 3.485  0.062  19.756  "H6'2" CO8 102 
CO8 "H7'1" 1H7* H 0 0 N N N 94.060  108.167 150.103 5.304  1.735  19.554  "H7'1" CO8 103 
CO8 "H7'2" 2H7* H 0 0 N N N 94.572  108.591 151.661 6.396  0.473  18.936  "H7'2" CO8 104 
CO8 "H8'1" 1H8* H 0 0 N N N 93.629  106.273 151.681 6.750  0.847  21.361  "H8'1" CO8 105 
CO8 "H8'2" 2H8* H 0 0 N N N 92.514  107.353 152.675 5.039  0.469  21.669  "H8'2" CO8 106 
CO8 "H8'3" 3H8* H 0 0 N N N 92.002  106.929 151.117 6.131  -0.792 21.051  "H8'3" CO8 107 
# 
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 
CO8 N1A   C2A    SING Y N 1   
CO8 N1A   C6A    DOUB Y N 2   
CO8 C2A   N3A    DOUB Y N 3   
CO8 C2A   H2A    SING N N 4   
CO8 N3A   C4A    SING Y N 5   
CO8 C4A   C5A    DOUB Y N 6   
CO8 C4A   N9A    SING Y N 7   
CO8 C5A   C6A    SING Y N 8   
CO8 C5A   N7A    SING Y N 9   
CO8 C6A   N6A    SING N N 10  
CO8 N6A   H61A   SING N N 11  
CO8 N6A   H62A   SING N N 12  
CO8 N7A   C8A    DOUB Y N 13  
CO8 C8A   N9A    SING Y N 14  
CO8 C8A   H8A    SING N N 15  
CO8 N9A   C1B    SING N N 16  
CO8 C1B   C2B    SING N N 17  
CO8 C1B   O4B    SING N N 18  
CO8 C1B   H1B    SING N N 19  
CO8 C2B   O2B    SING N N 20  
CO8 C2B   C3B    SING N N 21  
CO8 C2B   H2B    SING N N 22  
CO8 O2B   HO2A   SING N N 23  
CO8 C3B   O3B    SING N N 24  
CO8 C3B   C4B    SING N N 25  
CO8 C3B   H3B    SING N N 26  
CO8 O3B   P3B    SING N N 27  
CO8 P3B   O7A    DOUB N N 28  
CO8 P3B   O8A    SING N N 29  
CO8 P3B   O9A    SING N N 30  
CO8 O8A   HOA8   SING N N 31  
CO8 O9A   HOA9   SING N N 32  
CO8 C4B   O4B    SING N N 33  
CO8 C4B   C5B    SING N N 34  
CO8 C4B   H4B    SING N N 35  
CO8 C5B   O5B    SING N N 36  
CO8 C5B   H51A   SING N N 37  
CO8 C5B   H52A   SING N N 38  
CO8 O5B   P1A    SING N N 39  
CO8 P1A   O1A    DOUB N N 40  
CO8 P1A   O2A    SING N N 41  
CO8 P1A   O3A    SING N N 42  
CO8 O2A   HOA2   SING N N 43  
CO8 O3A   P2A    SING N N 44  
CO8 P2A   O4A    DOUB N N 45  
CO8 P2A   O5A    SING N N 46  
CO8 P2A   O6A    SING N N 47  
CO8 O5A   HOA5   SING N N 48  
CO8 O6A   CCP    SING N N 49  
CO8 CBP   CCP    SING N N 50  
CO8 CBP   CDP    SING N N 51  
CO8 CBP   CEP    SING N N 52  
CO8 CBP   CAP    SING N N 53  
CO8 CCP   H121   SING N N 54  
CO8 CCP   H122   SING N N 55  
CO8 CDP   H131   SING N N 56  
CO8 CDP   H132   SING N N 57  
CO8 CDP   H133   SING N N 58  
CO8 CEP   H141   SING N N 59  
CO8 CEP   H142   SING N N 60  
CO8 CEP   H143   SING N N 61  
CO8 CAP   OAP    SING N N 62  
CO8 CAP   C9P    SING N N 63  
CO8 CAP   H10    SING N N 64  
CO8 OAP   HO1    SING N N 65  
CO8 C9P   O9P    DOUB N N 66  
CO8 C9P   N8P    SING N N 67  
CO8 N8P   C7P    SING N N 68  
CO8 N8P   HN8    SING N N 69  
CO8 C7P   C6P    SING N N 70  
CO8 C7P   H71    SING N N 71  
CO8 C7P   H72    SING N N 72  
CO8 C6P   C5P    SING N N 73  
CO8 C6P   H61    SING N N 74  
CO8 C6P   H62    SING N N 75  
CO8 C5P   O5P    DOUB N N 76  
CO8 C5P   N4P    SING N N 77  
CO8 N4P   C3P    SING N N 78  
CO8 N4P   HN4    SING N N 79  
CO8 C3P   C2P    SING N N 80  
CO8 C3P   H31    SING N N 81  
CO8 C3P   H32    SING N N 82  
CO8 C2P   S1P    SING N N 83  
CO8 C2P   H21    SING N N 84  
CO8 C2P   H22    SING N N 85  
CO8 S1P   "C1'"  SING N N 86  
CO8 "C1'" "O1'"  DOUB N N 87  
CO8 "C1'" "C2'"  SING N N 88  
CO8 "C2'" "C3'"  SING N N 89  
CO8 "C2'" "H2'1" SING N N 90  
CO8 "C2'" "H2'2" SING N N 91  
CO8 "C3'" "C4'"  SING N N 92  
CO8 "C3'" "H3'1" SING N N 93  
CO8 "C3'" "H3'2" SING N N 94  
CO8 "C4'" "C5'"  SING N N 95  
CO8 "C4'" "H4'1" SING N N 96  
CO8 "C4'" "H4'2" SING N N 97  
CO8 "C5'" "C6'"  SING N N 98  
CO8 "C5'" "H5'1" SING N N 99  
CO8 "C5'" "H5'2" SING N N 100 
CO8 "C6'" "C7'"  SING N N 101 
CO8 "C6'" "H6'1" SING N N 102 
CO8 "C6'" "H6'2" SING N N 103 
CO8 "C7'" "C8'"  SING N N 104 
CO8 "C7'" "H7'1" SING N N 105 
CO8 "C7'" "H7'2" SING N N 106 
CO8 "C8'" "H8'1" SING N N 107 
CO8 "C8'" "H8'2" SING N N 108 
CO8 "C8'" "H8'3" 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 
CO8 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)CCCCCCC" 
CO8 SMILES_CANONICAL CACTVS               3.341 "CCCCCCCC(=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" 
CO8 SMILES           CACTVS               3.341 "CCCCCCCC(=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" 
CO8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(=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" 
CO8 SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(=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" 
CO8 InChI            InChI                1.03  
;InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
;
CO8 InChIKey         InChI                1.03  KQMZYOXOBSXMII-CECATXLMSA-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 
CO8 "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} octanethioate (non-preferred name)
;
CO8 "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] octanethioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CO8 "Create component"  1999-07-08 RCSB 
CO8 "Modify descriptor" 2011-06-04 RCSB 
# 
