data_HXC
# 
_chem_comp.id                                    HXC 
_chem_comp.name                                  "HEXANOYL-COENZYME A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAC 
_chem_comp.formula                               "C27 H46 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                    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                        865.677 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HXC 
_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        1CHW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
HXC C2     C2     C 0 1 Y N N 50.123 25.147 90.350 4.183  -2.155 -11.582 C2     HXC 1   
HXC C4     C4     C 0 1 Y N N 49.877 23.442 91.772 2.613  -1.937 -9.917  C4     HXC 2   
HXC C5     C5     C 0 1 Y N N 48.720 23.041 91.125 2.331  -3.310 -10.018 C5     HXC 3   
HXC C6     C6     C 0 1 Y N N 48.255 23.769 90.008 3.042  -4.065 -10.966 C6     HXC 4   
HXC C8     C8     C 0 1 Y N N 49.024 21.686 92.744 1.049  -2.500 -8.468  C8     HXC 5   
HXC N9     N9     N 0 1 Y N N 50.067 22.575 92.818 1.794  -1.454 -8.929  N9     HXC 6   
HXC N7     N7     N 0 1 Y N N 48.189 21.929 91.745 1.366  -3.587 -9.109  N7     HXC 7   
HXC N3     N3     N 0 1 Y N N 50.604 24.510 91.380 3.541  -1.408 -10.708 N3     HXC 8   
HXC N1     N1     N 0 1 Y N N 48.994 24.852 89.619 3.949  -3.448 -11.717 N1     HXC 9   
HXC N6     N6     N 0 1 N N N 47.168 23.498 89.291 2.804  -5.420 -11.115 N6     HXC 10  
HXC "C1'"  "C1'"  C 0 1 N N R 51.080 22.461 93.848 1.726  -0.069 -8.458  "C1'"  HXC 11  
HXC "C2'"  "C2'"  C 0 1 N N R 51.835 23.652 94.383 0.607  0.708  -9.198  "C2'"  HXC 12  
HXC "O2'"  "O2'"  O 0 1 N N N 53.127 23.170 94.866 1.092  1.252  -10.427 "O2'"  HXC 13  
HXC "C3'"  "C3'"  C 0 1 N N S 51.306 24.569 95.523 0.273  1.837  -8.187  "C3'"  HXC 14  
HXC "O3'"  "O3'"  O 0 1 N N N 52.320 25.564 95.850 0.951  3.043  -8.543  "O3'"  HXC 15  
HXC "C4'"  "C4'"  C 0 1 N N R 51.110 23.168 96.084 0.790  1.297  -6.839  "C4'"  HXC 16  
HXC "O4'"  "O4'"  O 0 1 N N N 50.455 22.358 95.077 1.312  -0.021 -7.076  "O4'"  HXC 17  
HXC "C5'"  "C5'"  C 0 1 N N N 50.339 23.095 97.375 -0.359 1.228  -5.832  "C5'"  HXC 18  
HXC "O5'"  "O5'"  O 0 1 N N N 48.927 23.298 97.212 0.127  0.720  -4.588  "O5'"  HXC 19  
HXC P1     P1     P 0 1 N N S 48.091 24.492 97.883 -1.127 0.675  -3.581  P1     HXC 20  
HXC O11    O11    O 0 1 N N N 47.667 25.493 96.883 -2.174 -0.211 -4.137  O11    HXC 21  
HXC O12    O12    O 0 1 N N N 48.911 25.156 98.935 -1.722 2.159  -3.398  O12    HXC 22  
HXC O6     O6     O 0 1 N N N 46.876 23.720 98.561 -0.648 0.108  -2.152  O6     HXC 23  
HXC P2     P2     P 0 1 N N R 45.575 22.957 97.995 -1.946 0.091  -1.199  P2     HXC 24  
HXC O21    O21    O 0 1 N N N 45.128 23.580 96.738 -2.981 -0.785 -1.792  O21    HXC 25  
HXC O22    O22    O 0 1 N N N 44.472 23.102 98.993 -2.528 1.585  -1.056  O22    HXC 26  
HXC O7     O7     O 0 1 N N N 45.798 21.498 97.948 -1.538 -0.467 0.253   O7     HXC 27  
HXC CPB    CPB    C 0 1 N N N 46.705 21.022 96.974 -2.726 -0.458 1.048   CPB    HXC 28  
HXC CPA    CPA    C 0 1 N N N 45.954 19.951 96.122 -2.405 -0.981 2.450   CPA    HXC 29  
HXC CP7    CP7    C 0 1 N N R 44.920 20.736 95.301 -3.677 -0.972 3.300   CP7    HXC 30  
HXC CP9    CP9    C 0 1 N N N 45.445 18.882 97.139 -1.351 -0.083 3.100   CP9    HXC 31  
HXC CP8    CP8    C 0 1 N N N 46.978 19.251 95.209 -1.868 -2.410 2.351   CP8    HXC 32  
HXC OP3    OP3    O 0 1 N N N 45.519 21.858 94.669 -4.700 -1.716 2.636   OP3    HXC 33  
HXC CP6    CP6    C 0 1 N N N 44.020 19.784 94.447 -3.390 -1.599 4.640   CP6    HXC 34  
HXC OP2    OP2    O 0 1 N N N 43.201 19.093 95.060 -3.799 -2.713 4.889   OP2    HXC 35  
HXC NP2    NP2    N 0 1 N N N 44.267 19.776 93.140 -2.678 -0.921 5.563   NP2    HXC 36  
HXC CP5    CP5    C 0 1 N N N 43.370 18.868 92.321 -2.382 -1.538 6.858   CP5    HXC 37  
HXC CP4    CP4    C 0 1 N N N 43.838 18.836 90.863 -1.568 -0.565 7.712   CP4    HXC 38  
HXC CP3    CP3    C 0 1 N N N 43.184 17.745 90.099 -1.263 -1.200 9.045   CP3    HXC 39  
HXC OP1    OP1    O 0 1 N N N 42.831 17.881 88.932 -1.658 -2.320 9.287   OP1    HXC 40  
HXC NP1    NP1    N 0 1 N N N 42.956 16.517 90.538 -0.551 -0.522 9.967   NP1    HXC 41  
HXC CP2    CP2    C 0 1 N N N 42.309 15.671 89.416 -0.255 -1.139 11.262  CP2    HXC 42  
HXC CP1    CP1    C 0 1 N N N 43.391 15.453 88.332 0.558  -0.166 12.117  CP1    HXC 43  
HXC S      S      S 0 1 N N N 44.677 14.435 88.994 0.924  -0.928 13.717  S      HXC 44  
HXC P3     P3     P 0 1 N N N 53.674 25.050 96.524 -0.180 4.165  -8.765  P3     HXC 45  
HXC O31    O31    O 0 1 N N N 54.842 25.836 96.103 0.516  5.559  -9.170  O31    HXC 46  
HXC O32    O32    O 0 1 N N N 53.504 25.134 97.990 -1.174 3.700  -9.943  O32    HXC 47  
HXC O33    O33    O 0 1 N N N 53.299 25.175 98.065 -0.949 4.345  -7.513  O33    HXC 48  
HXC CM1    CM1    C 0 1 N N N 40.867 13.092 88.094 1.816  0.334  14.452  CM1    HXC 49  
HXC CM2    CM2    C 0 1 N N N 41.203 13.046 86.601 2.356  0.162  15.848  CM2    HXC 50  
HXC CM3    CM3    C 0 1 N N N 42.079 12.281 86.117 3.108  1.428  16.263  CM3    HXC 51  
HXC OM2    OM2    O 0 1 N N N 41.005 12.204 88.949 2.012  1.368  13.848  OM2    HXC 52  
HXC CM4    CM4    C 0 1 N N N 41.524 11.056 85.337 3.656  1.254  17.681  CM4    HXC 53  
HXC CM5    CM5    C 0 1 N N N 41.963 9.777  84.863 4.408  2.520  18.096  CM5    HXC 54  
HXC CM6    CM6    C 0 1 N N N 42.239 8.606  85.874 4.957  2.345  19.514  CM6    HXC 55  
HXC H2     H2     H 0 1 N N N 50.731 26.022 90.069 4.928  -1.693 -12.212 H2     HXC 56  
HXC H8     H8     H 0 1 N N N 48.868 20.840 93.435 0.306  -2.435 -7.687  H8     HXC 57  
HXC HN61   1HN6   H 0 0 N N N 46.832 24.023 88.484 3.301  -5.931 -11.773 HN61   HXC 58  
HXC HN62   2HN6   H 0 0 N N N 46.391 23.458 89.951 2.139  -5.859 -10.562 HN62   HXC 59  
HXC "H1'"  "H1'"  H 0 1 N N N 51.707 21.695 93.334 2.688  0.426  -8.588  "H1'"  HXC 60  
HXC "H2'"  "H2'"  H 0 1 N N N 51.780 24.319 93.491 -0.259 0.070  -9.371  "H2'"  HXC 61  
HXC HO2    HO2    H 0 1 N N N 53.602 23.920 95.203 1.368  0.504  -10.974 HO2    HXC 62  
HXC "H3'"  "H3'"  H 0 1 N N N 50.487 25.315 95.649 -0.802 2.004  -8.144  "H3'"  HXC 63  
HXC "H4'"  "H4'"  H 0 1 N N N 52.127 22.786 96.335 1.578  1.945  -6.458  "H4'"  HXC 64  
HXC "H5'1" "1H5'" H 0 0 N N N 50.541 22.133 97.901 -1.138 0.568  -6.214  "H5'1" HXC 65  
HXC "H5'2" "2H5'" H 0 0 N N N 50.756 23.807 98.124 -0.770 2.226  -5.681  "H5'2" HXC 66  
HXC H12    H12    H 0 1 N N N 48.416 25.862 99.332 -1.010 2.703  -3.034  H12    HXC 67  
HXC H22    H22    H 0 1 N N N 43.704 22.652 98.659 -1.824 2.123  -0.668  H22    HXC 68  
HXC HPB1   1HPB   H 0 0 N N N 47.148 21.837 96.356 -3.477 -1.098 0.585   HPB1   HXC 69  
HXC HPB2   2HPB   H 0 0 N N N 47.655 20.640 97.413 -3.109 0.559  1.118   HPB2   HXC 70  
HXC HP7    HP7    H 0 1 N N N 44.164 21.216 95.965 -4.011 0.055  3.444   HP7    HXC 71  
HXC HP91   1HP9   H 0 0 N N N 44.908 18.117 96.530 -1.779 0.901  3.290   HP91   HXC 72  
HXC HP92   2HP9   H 0 0 N N N 46.251 18.456 97.781 -1.027 -0.526 4.041   HP92   HXC 73  
HXC HP93   3HP9   H 0 0 N N N 44.828 19.308 97.964 -0.496 0.015  2.431   HP93   HXC 74  
HXC HP81   1HP8   H 0 0 N N N 46.441 18.486 94.600 -2.619 -3.049 1.888   HP81   HXC 75  
HXC HP82   2HP8   H 0 0 N N N 47.555 19.970 94.581 -0.962 -2.416 1.745   HP82   HXC 76  
HXC HP83   3HP8   H 0 0 N N N 47.836 18.822 95.777 -1.640 -2.782 3.350   HP83   HXC 77  
HXC HP3    HP3    H 0 1 N N N 44.879 22.343 94.161 -4.365 -2.617 2.528   HP3    HXC 78  
HXC HP2    HP2    H 0 1 N N N 45.027 20.374 92.815 -2.362 -0.025 5.369   HP2    HXC 79  
HXC HP51   1HP5   H 0 0 N N N 43.301 17.844 92.758 -1.809 -2.452 6.702   HP51   HXC 80  
HXC HP52   2HP5   H 0 0 N N N 42.296 19.155 92.407 -3.315 -1.777 7.368   HP52   HXC 81  
HXC HP41   1HP4   H 0 0 N N N 43.690 19.823 90.367 -2.141 0.348  7.868   HP41   HXC 82  
HXC HP42   2HP4   H 0 0 N N N 44.949 18.770 90.794 -0.635 -0.326 7.202   HP42   HXC 83  
HXC HP1    HP1    H 0 1 N N N 43.213 16.282 91.496 -0.235 0.373  9.773   HP1    HXC 84  
HXC HP21   1HP2   H 0 0 N N N 41.863 14.718 89.787 0.317  -2.053 11.107  HP21   HXC 85  
HXC HP22   2HP2   H 0 0 N N N 41.371 16.120 89.014 -1.188 -1.378 11.773  HP22   HXC 86  
HXC HP11   1HP1   H 0 0 N N N 42.967 15.039 87.387 -0.014 0.747  12.272  HP11   HXC 87  
HXC HP12   2HP1   H 0 0 N N N 43.780 16.414 87.922 1.491  0.072  11.606  HP12   HXC 88  
HXC H31    H31    H 0 1 N N N 55.647 25.530 96.503 -0.195 6.202  -9.294  H31    HXC 89  
HXC H32    H32    H 0 1 N N N 54.309 24.828 98.390 -0.635 3.595  -10.738 H32    HXC 90  
HXC HM21   1HM2   H 0 0 N N N 40.252 12.853 86.051 3.037  -0.688 15.872  HM21   HXC 91  
HXC HM22   2HM2   H 0 0 N N N 41.456 14.084 86.284 1.531  -0.012 16.538  HM22   HXC 92  
HXC HM31   1HM3   H 0 0 N N N 42.782 12.859 85.474 2.427  2.279  16.240  HM31   HXC 93  
HXC HM32   2HM3   H 0 0 N N N 42.778 11.943 86.916 3.933  1.604  15.573  HM32   HXC 94  
HXC HM41   1HM4   H 0 0 N N N 40.625 10.785 85.938 4.337  0.403  17.705  HM41   HXC 95  
HXC HM42   2HM4   H 0 0 N N N 41.137 11.529 84.404 2.831  1.078  18.371  HM42   HXC 96  
HXC HM51   1HM5   H 0 0 N N N 41.233 9.416  84.101 3.727  3.371  18.073  HM51   HXC 97  
HXC HM52   2HM5   H 0 0 N N N 42.878 9.928  84.244 5.233  2.696  17.406  HM52   HXC 98  
HXC HM61   1HM6   H 0 0 N N N 42.580 7.610  85.505 5.492  3.247  19.810  HM61   HXC 99  
HXC HM62   2HM6   H 0 0 N N N 42.968 8.966  86.636 4.131  2.170  20.204  HM62   HXC 100 
HXC HM63   3HM6   H 0 0 N N N 41.323 8.454  86.492 5.637  1.494  19.538  HM63   HXC 101 
# 
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 
HXC C2    N3     DOUB Y N 1   
HXC C2    N1     SING Y N 2   
HXC C2    H2     SING N N 3   
HXC C4    C5     DOUB Y N 4   
HXC C4    N9     SING Y N 5   
HXC C4    N3     SING Y N 6   
HXC C5    C6     SING Y N 7   
HXC C5    N7     SING Y N 8   
HXC C6    N1     DOUB Y N 9   
HXC C6    N6     SING N N 10  
HXC C8    N9     SING Y N 11  
HXC C8    N7     DOUB Y N 12  
HXC C8    H8     SING N N 13  
HXC N9    "C1'"  SING N N 14  
HXC N6    HN61   SING N N 15  
HXC N6    HN62   SING N N 16  
HXC "C1'" "C2'"  SING N N 17  
HXC "C1'" "O4'"  SING N N 18  
HXC "C1'" "H1'"  SING N N 19  
HXC "C2'" "O2'"  SING N N 20  
HXC "C2'" "C3'"  SING N N 21  
HXC "C2'" "H2'"  SING N N 22  
HXC "O2'" HO2    SING N N 23  
HXC "C3'" "O3'"  SING N N 24  
HXC "C3'" "C4'"  SING N N 25  
HXC "C3'" "H3'"  SING N N 26  
HXC "O3'" P3     SING N N 27  
HXC "C4'" "O4'"  SING N N 28  
HXC "C4'" "C5'"  SING N N 29  
HXC "C4'" "H4'"  SING N N 30  
HXC "C5'" "O5'"  SING N N 31  
HXC "C5'" "H5'1" SING N N 32  
HXC "C5'" "H5'2" SING N N 33  
HXC "O5'" P1     SING N N 34  
HXC P1    O11    DOUB N N 35  
HXC P1    O12    SING N N 36  
HXC P1    O6     SING N N 37  
HXC O12   H12    SING N N 38  
HXC O6    P2     SING N N 39  
HXC P2    O21    DOUB N N 40  
HXC P2    O22    SING N N 41  
HXC P2    O7     SING N N 42  
HXC O22   H22    SING N N 43  
HXC O7    CPB    SING N N 44  
HXC CPB   CPA    SING N N 45  
HXC CPB   HPB1   SING N N 46  
HXC CPB   HPB2   SING N N 47  
HXC CPA   CP7    SING N N 48  
HXC CPA   CP9    SING N N 49  
HXC CPA   CP8    SING N N 50  
HXC CP7   OP3    SING N N 51  
HXC CP7   CP6    SING N N 52  
HXC CP7   HP7    SING N N 53  
HXC CP9   HP91   SING N N 54  
HXC CP9   HP92   SING N N 55  
HXC CP9   HP93   SING N N 56  
HXC CP8   HP81   SING N N 57  
HXC CP8   HP82   SING N N 58  
HXC CP8   HP83   SING N N 59  
HXC OP3   HP3    SING N N 60  
HXC CP6   OP2    DOUB N N 61  
HXC CP6   NP2    SING N N 62  
HXC NP2   CP5    SING N N 63  
HXC NP2   HP2    SING N N 64  
HXC CP5   CP4    SING N N 65  
HXC CP5   HP51   SING N N 66  
HXC CP5   HP52   SING N N 67  
HXC CP4   CP3    SING N N 68  
HXC CP4   HP41   SING N N 69  
HXC CP4   HP42   SING N N 70  
HXC CP3   OP1    DOUB N N 71  
HXC CP3   NP1    SING N N 72  
HXC NP1   CP2    SING N N 73  
HXC NP1   HP1    SING N N 74  
HXC CP2   CP1    SING N N 75  
HXC CP2   HP21   SING N N 76  
HXC CP2   HP22   SING N N 77  
HXC CP1   S      SING N N 78  
HXC CP1   HP11   SING N N 79  
HXC CP1   HP12   SING N N 80  
HXC S     CM1    SING N N 81  
HXC P3    O31    SING N N 82  
HXC P3    O32    SING N N 83  
HXC P3    O33    DOUB N N 84  
HXC O31   H31    SING N N 85  
HXC O32   H32    SING N N 86  
HXC CM1   CM2    SING N N 87  
HXC CM1   OM2    DOUB N N 88  
HXC CM2   CM3    SING N N 89  
HXC CM2   HM21   SING N N 90  
HXC CM2   HM22   SING N N 91  
HXC CM3   CM4    SING N N 92  
HXC CM3   HM31   SING N N 93  
HXC CM3   HM32   SING N N 94  
HXC CM4   CM5    SING N N 95  
HXC CM4   HM41   SING N N 96  
HXC CM4   HM42   SING N N 97  
HXC CM5   CM6    SING N N 98  
HXC CM5   HM51   SING N N 99  
HXC CM5   HM52   SING N N 100 
HXC CM6   HM61   SING N N 101 
HXC CM6   HM62   SING N N 102 
HXC CM6   HM63   SING N N 103 
# 
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 
HXC 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)CCCCC 
HXC InChI            InChI                1.02b 
;InChI=1/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,40-41,43,45H,28H2
;
HXC InChIKey         InChI                1.02b OEXFMSFODMQEPE-NIAXVYOBDX 
HXC SMILES_CANONICAL CACTVS               3.341 CCCCCC(=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 
HXC SMILES           CACTVS               3.341 CCCCCC(=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 
HXC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC(=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 
HXC SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC(=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 
HXC "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} hexanethioate (non-preferred name)
;
HXC "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] hexanethioate" 
# 
