data_HDC
# 
_chem_comp.id                                    HDC 
_chem_comp.name                                  "3R-HYDROXYDECANOYL-COENZYME A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H54 N7 O18 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3R-HYDROXYDECANOYL-COA 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-17 
_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                        937.783 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HDC 
_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        1PN4 
_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 
HDC OAP    PO10 O 0 1 N N N -102.096 80.677 62.708 -5.567 0.733  0.514   OAP    HDC 1   
HDC CAP    PC10 C 0 1 N N R -100.970 79.498 63.458 -4.388 0.895  1.306   CAP    HDC 2   
HDC C9P    PC9  C 0 1 N N N -101.140 78.179 62.788 -4.574 0.202  2.631   C9P    HDC 3   
HDC O9P    PO9  O 0 1 N N N -100.313 76.741 63.383 -5.487 -0.581 2.783   O9P    HDC 4   
HDC N8P    PN8  N 0 1 N N N -101.908 78.081 61.720 -3.725 0.454  3.648   N8P    HDC 5   
HDC C7P    PC7  C 0 1 N N N -101.992 76.869 60.951 -3.894 -0.234 4.930   C7P    HDC 6   
HDC C6P    PC6  C 0 1 N N N -100.833 76.973 59.944 -2.808 0.227  5.904   C6P    HDC 7   
HDC C5P    PC5  C 0 1 N N N -100.795 75.777 58.996 -2.982 -0.480 7.223   C5P    HDC 8   
HDC O5P    PO5  O 0 1 N N N -101.158 74.680 59.324 -3.885 -1.276 7.369   O5P    HDC 9   
HDC N4P    PN4  N 0 1 N N N -100.336 75.947 57.753 -2.133 -0.229 8.239   N4P    HDC 10  
HDC C3P    PC3  C 0 1 N N N -100.261 74.883 56.786 -2.302 -0.917 9.521   C3P    HDC 11  
HDC C2P    PC2  C 0 1 N N N -99.238  73.769 57.108 -1.216 -0.455 10.495  C2P    HDC 12  
HDC S1P    PS1  S 0 1 N N N -97.473  74.048 56.663 -1.425 -1.305 12.079  S1P    HDC 13  
HDC "C1'"  C1*  C 0 1 N N N -97.240  73.781 54.932 -0.121 -0.625 12.956  "C1'"  HDC 14  
HDC "O1'"  O1*  O 0 1 N N N -98.133  73.373 54.216 0.604  0.191  12.428  "O1'"  HDC 15  
HDC "C2'"  C2*  C 0 1 N N N -95.888  74.144 54.418 0.124  -1.039 14.384  "C2'"  HDC 16  
HDC "C3'"  C3*  C 0 1 N N R -95.540  73.925 52.980 1.339  -0.288 14.931  "C3'"  HDC 17  
HDC "O2'"  O2*  O 0 1 N N N -95.690  72.524 52.745 2.488  -0.600 14.140  "O2'"  HDC 18  
HDC "C4'"  C4*  C 0 1 N N N -94.176  74.023 52.375 1.589  -0.709 16.380  "C4'"  HDC 19  
HDC "C5'"  C5*  C 0 1 N N N -93.771  75.459 52.232 2.804  0.041  16.927  "C5'"  HDC 20  
HDC "C6'"  C6*  C 0 1 N N N -94.315  76.162 51.031 3.054  -0.379 18.377  "C6'"  HDC 21  
HDC "C7'"  C7*  C 0 1 N N N -93.221  77.158 50.701 4.269  0.371  18.924  "C7'"  HDC 22  
HDC "C8'"  C8*  C 0 1 N N N -91.938  76.545 50.167 4.519  -0.049 20.374  "C8'"  HDC 23  
HDC "C9'"  C9*  C 0 1 N N N -91.581  77.120 48.797 5.735  0.701  20.921  "C9'"  HDC 24  
HDC C10    C10  C 0 1 N N N -90.755  76.143 48.006 5.984  0.280  22.370  C10    HDC 25  
HDC CBP    PC11 C 0 1 N N N -99.520  80.028 63.377 -3.193 0.282  0.573   CBP    HDC 26  
HDC CDP    PC13 C 0 1 N N N -99.012  80.162 61.934 -1.912 0.564  1.361   CDP    HDC 27  
HDC CEP    PC14 C 0 1 N N N -98.600  79.147 64.242 -3.393 -1.228 0.447   CEP    HDC 28  
HDC CCP    PC12 C 0 1 N N N -99.560  81.420 63.965 -3.080 0.899  -0.822  CCP    HDC 29  
HDC O6A    AO6  O 0 1 N N N -100.370 81.397 65.136 -1.964 0.327  -1.506  O6A    HDC 30  
HDC P2A    AP2  P 0 1 N N S -99.856  82.070 66.489 -1.905 1.018  -2.959  P2A    HDC 31  
HDC O4A    AO4  O 0 1 N N N -98.509  81.356 66.875 -1.732 2.480  -2.804  O4A    HDC 32  
HDC O5A    AO5  O 0 1 N N N -100.965 81.953 67.621 -3.275 0.721  -3.751  O5A    HDC 33  
HDC O3A    AO3  O 0 1 N N N -99.365  83.543 66.109 -0.664 0.416  -3.790  O3A    HDC 34  
HDC P1A    AP1  P 0 1 N N R -100.197 84.786 66.635 -0.665 1.148  -5.224  P1A    HDC 35  
HDC O1A    AO1  O 0 1 N N N -99.812  85.114 68.147 -0.511 2.608  -5.034  O1A    HDC 36  
HDC O2A    AO2  O 0 1 N N N -101.729 84.438 66.365 -2.056 0.848  -5.978  O2A    HDC 37  
HDC O5B    AO5* O 0 1 N N N -99.812  85.961 65.606 0.556  0.591  -6.112  O5B    HDC 38  
HDC C5B    AC5* C 0 1 N N N -98.638  86.726 65.590 0.501  1.275  -7.365  C5B    HDC 39  
HDC C4B    AC4* C 0 1 N N R -98.831  87.712 64.438 1.643  0.789  -8.261  C4B    HDC 40  
HDC O4B    AO4* O 0 1 N N N -98.838  87.008 63.204 1.497  -0.617 -8.519  O4B    HDC 41  
HDC C1B    AC1* C 0 1 N N R -99.999  87.272 62.470 1.979  -0.851 -9.860  C1B    HDC 42  
HDC N9A    AN9  N 0 1 Y N N -100.440 85.966 62.000 1.428  -2.099 -10.395 N9A    HDC 43  
HDC C8A    AC8  C 0 1 Y N N -100.999 84.959 62.747 0.233  -2.663 -10.059 C8A    HDC 44  
HDC N7A    AN7  N 0 1 Y N N -101.272 83.919 61.939 0.060  -3.767 -10.725 N7A    HDC 45  
HDC C5A    AC5  C 0 1 Y N N -100.881 84.243 60.690 1.129  -3.982 -11.529 C5A    HDC 46  
HDC C4A    AC4  C 0 1 Y N N -100.343 85.527 60.720 2.017  -2.911 -11.331 C4A    HDC 47  
HDC N3A    AN3  N 0 1 Y N N -99.857  86.116 59.607 3.161  -2.888 -12.007 N3A    HDC 48  
HDC C2A    AC2  C 0 1 Y N N -99.899  85.432 58.431 3.457  -3.847 -12.858 C2A    HDC 49  
HDC N1A    AN1  N 0 1 Y N N -100.437 84.159 58.365 2.652  -4.870 -13.081 N1A    HDC 50  
HDC C6A    AC6  C 0 1 Y N N -100.920 83.545 59.494 1.489  -4.981 -12.448 C6A    HDC 51  
HDC N6A    AN6  N 0 1 N N N -101.416 82.310 59.431 0.652  -6.057 -12.689 N6A    HDC 52  
HDC C2B    AC2* C 0 1 N N R -101.012 87.968 63.373 1.447  0.368  -10.654 C2B    HDC 53  
HDC O2B    AO2* O 0 1 N N N -101.685 89.002 62.672 2.256  0.619  -11.805 O2B    HDC 54  
HDC C3B    AC3* C 0 1 N N S -100.119 88.537 64.429 1.588  1.515  -9.620  C3B    HDC 55  
HDC O3B    AO3* O 0 1 N N N -99.791  89.802 63.923 2.790  2.252  -9.849  O3B    HDC 56  
HDC P3B    AP3* P 0 1 N N N -100.021 91.153 64.789 2.357  3.780  -10.112 P3B    HDC 57  
HDC O9A    AO9  O 0 1 N N N -99.488  92.383 64.012 1.641  4.300  -8.926  O9A    HDC 58  
HDC O8A    AO8  O 0 1 N N N -99.274  91.015 66.149 3.671  4.672  -10.380 O8A    HDC 59  
HDC O7A    AO7  O 0 1 N N N -101.509 91.205 64.968 1.389  3.851  -11.396 O7A    HDC 60  
HDC H10    H10  H 0 1 N N N -101.987 81.518 63.135 -5.691 -0.217 0.390   H10    HDC 61  
HDC H1     H1   H 0 1 N N N -101.200 79.363 64.540 -4.206 1.957  1.473   H1     HDC 62  
HDC HN8    HN8  H 0 1 N N N -102.428 78.928 61.492 -3.003 1.090  3.530   HN8    HDC 63  
HDC H71    1H7  H 0 1 N N N -101.980 75.938 61.564 -3.812 -1.310 4.778   H71    HDC 64  
HDC H72    2H7  H 0 1 N N N -102.988 76.695 60.482 -4.876 0.000  5.342   H72    HDC 65  
HDC H61    1H6  H 0 1 N N N -100.869 77.935 59.381 -2.891 1.304  6.056   H61    HDC 66  
HDC H62    2H6  H 0 1 N N N -99.855  77.110 60.463 -1.827 -0.006 5.492   H62    HDC 67  
HDC HN4    HN4  H 0 1 N N N -100.039 76.899 57.540 -1.411 0.407  8.122   HN4    HDC 68  
HDC H31    1H3  H 0 1 N N N -101.271 74.440 56.624 -2.220 -1.993 9.369   H31    HDC 69  
HDC H32    2H3  H 0 1 N N N -100.065 75.300 55.770 -3.284 -0.682 9.933   H32    HDC 70  
HDC H21    1H2  H 0 1 N N N -99.303  73.517 58.192 -1.299 0.620  10.647  H21    HDC 71  
HDC H22    2H2  H 0 1 N N N -99.582  72.814 56.645 -0.235 -0.690 10.083  H22    HDC 72  
HDC "H2'1" 1H2* H 0 0 N N N -95.695  75.214 54.665 0.311  -2.112 14.423  "H2'1" HDC 73  
HDC "H2'2" 2H2* H 0 0 N N N -95.124  73.626 55.045 -0.751 -0.801 14.987  "H2'2" HDC 74  
HDC "H3'"  H3*  H 0 1 N N N -96.157  74.751 52.558 1.151  0.784  14.891  "H3'"  HDC 75  
HDC "H2'"  H2*  H 0 1 N N N -95.469  72.384 51.831 2.618  -1.556 14.202  "H2'"  HDC 76  
HDC "H4'1" 1H4* H 0 0 N N N -93.423  73.434 52.949 1.777  -1.782 16.420  "H4'1" HDC 77  
HDC "H4'2" 2H4* H 0 0 N N N -94.110  73.474 51.406 0.713  -0.471 16.984  "H4'2" HDC 78  
HDC "H5'1" 1H5* H 0 0 N N N -94.033  76.023 53.156 2.616  1.114  16.888  "H5'1" HDC 79  
HDC "H5'2" 2H5* H 0 0 N N N -92.659  75.546 52.255 3.680  -0.196 16.324  "H5'2" HDC 80  
HDC "H6'1" 1H6* H 0 0 N N N -94.605  75.491 50.188 3.242  -1.452 18.417  "H6'1" HDC 81  
HDC "H6'2" 2H6* H 0 0 N N N -95.326  76.609 51.170 2.178  -0.141 18.980  "H6'2" HDC 82  
HDC "H7'1" 1H7* H 0 0 N N N -93.603  77.930 49.993 4.082  1.444  18.885  "H7'1" HDC 83  
HDC "H7'2" 2H7* H 0 0 N N N -93.002  77.798 51.587 5.145  0.133  18.321  "H7'2" HDC 84  
HDC "H8'1" 1H8* H 0 0 N N N -91.097  76.657 50.890 4.707  -1.122 20.413  "H8'1" HDC 85  
HDC "H8'2" 2H8* H 0 0 N N N -91.994  75.431 50.142 3.643  0.188  20.977  "H8'2" HDC 86  
HDC "H9'1" 1H9* H 0 0 N N N -92.488  77.442 48.235 5.547  1.774  20.881  "H9'1" HDC 87  
HDC "H9'2" 2H9* H 0 0 N N N -91.076  78.110 48.884 6.611  0.463  20.317  "H9'2" HDC 88  
HDC H101   1H10 H 0 0 N N N -90.494  76.562 47.006 6.850  0.815  22.760  H101   HDC 89  
HDC H102   2H10 H 0 0 N N N -89.847  75.821 48.567 5.108  0.518  22.974  H102   HDC 90  
HDC H103   3H10 H 0 0 N N N -91.259  75.152 47.918 6.172  -0.792 22.410  H103   HDC 91  
HDC H131   1H13 H 0 0 N N N -97.966  80.544 61.875 -1.838 1.633  1.564   H131   HDC 92  
HDC H132   2H13 H 0 0 N N N -99.115  79.197 61.384 -1.937 0.016  2.303   H132   HDC 93  
HDC H133   3H13 H 0 0 N N N -99.701  80.792 61.325 -1.049 0.244  0.777   H133   HDC 94  
HDC H141   1H14 H 0 0 N N N -97.554  79.529 64.183 -4.305 -1.429 -0.113  H141   HDC 95  
HDC H142   2H14 H 0 0 N N N -98.960  79.067 65.294 -2.541 -1.665 -0.074  H142   HDC 96  
HDC H143   3H14 H 0 0 N N N -98.669  78.068 63.967 -3.473 -1.668 1.442   H143   HDC 97  
HDC H121   1H12 H 0 0 N N N -98.541  81.831 64.158 -3.992 0.699  -1.383  H121   HDC 98  
HDC H122   2H12 H 0 0 N N N -99.897  82.185 63.227 -2.938 1.976  -0.732  H122   HDC 99  
HDC HO5    HO5  H 0 1 N N N -100.659 82.353 68.426 -3.349 -0.239 -3.831  HO5    HDC 100 
HDC HO2    HO2  H 0 1 N N N -102.227 85.182 66.680 -2.116 -0.110 -6.082  HO2    HDC 101 
HDC H11    1H1  H 0 1 N N N -98.399  87.210 66.565 -0.452 1.070  -7.850  H11    HDC 102 
HDC H12    2H1  H 0 1 N N N -97.704  86.121 65.517 0.601  2.347  -7.199  H12    HDC 103 
HDC "H4'"  H4*  H 0 1 N N N -97.981  88.420 64.580 2.601  0.980  -7.778  "H4'"  HDC 104 
HDC "H1'"  H1*  H 0 1 N N N -99.849  87.958 61.603 3.068  -0.876 -9.877  "H1'"  HDC 105 
HDC H8     H8   H 0 1 N N N -101.198 84.982 63.831 -0.465 -2.253 -9.345  H8     HDC 106 
HDC H2     H2   H 0 1 N N N -99.494  85.912 57.524 4.393  -3.796 -13.394 H2     HDC 107 
HDC HN61   1HN6 H 0 0 N N N -101.444 81.796 58.550 0.912  -6.740 -13.326 HN61   HDC 108 
HDC HN62   2HN6 H 0 0 N N N -102.360 82.329 59.815 -0.194 -6.127 -12.221 HN62   HDC 109 
HDC H3     H3   H 0 1 N N N -101.816 87.300 63.761 0.405  0.223  -10.938 H3     HDC 110 
HDC H4     H4   H 0 1 N N N -102.316 89.435 63.234 2.199  -0.167 -12.364 H4     HDC 111 
HDC H5     H5   H 0 1 N N N -100.577 88.553 65.445 0.722  2.176  -9.663  H5     HDC 112 
HDC HO8    HO8  H 0 1 N N N -99.408  91.806 66.656 3.367  5.577  -10.532 HO8    HDC 113 
HDC HO7    HO7  H 0 1 N N N -101.643 91.996 65.475 1.893  3.503  -12.145 HO7    HDC 114 
# 
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 
HDC OAP   CAP    SING N N 1   
HDC OAP   H10    SING N N 2   
HDC CAP   C9P    SING N N 3   
HDC CAP   CBP    SING N N 4   
HDC CAP   H1     SING N N 5   
HDC C9P   O9P    DOUB N N 6   
HDC C9P   N8P    SING N N 7   
HDC N8P   C7P    SING N N 8   
HDC N8P   HN8    SING N N 9   
HDC C7P   C6P    SING N N 10  
HDC C7P   H71    SING N N 11  
HDC C7P   H72    SING N N 12  
HDC C6P   C5P    SING N N 13  
HDC C6P   H61    SING N N 14  
HDC C6P   H62    SING N N 15  
HDC C5P   O5P    DOUB N N 16  
HDC C5P   N4P    SING N N 17  
HDC N4P   C3P    SING N N 18  
HDC N4P   HN4    SING N N 19  
HDC C3P   C2P    SING N N 20  
HDC C3P   H31    SING N N 21  
HDC C3P   H32    SING N N 22  
HDC C2P   S1P    SING N N 23  
HDC C2P   H21    SING N N 24  
HDC C2P   H22    SING N N 25  
HDC S1P   "C1'"  SING N N 26  
HDC "C1'" "O1'"  DOUB N N 27  
HDC "C1'" "C2'"  SING N N 28  
HDC "C2'" "C3'"  SING N N 29  
HDC "C2'" "H2'1" SING N N 30  
HDC "C2'" "H2'2" SING N N 31  
HDC "C3'" "O2'"  SING N N 32  
HDC "C3'" "C4'"  SING N N 33  
HDC "C3'" "H3'"  SING N N 34  
HDC "O2'" "H2'"  SING N N 35  
HDC "C4'" "C5'"  SING N N 36  
HDC "C4'" "H4'1" SING N N 37  
HDC "C4'" "H4'2" SING N N 38  
HDC "C5'" "C6'"  SING N N 39  
HDC "C5'" "H5'1" SING N N 40  
HDC "C5'" "H5'2" SING N N 41  
HDC "C6'" "C7'"  SING N N 42  
HDC "C6'" "H6'1" SING N N 43  
HDC "C6'" "H6'2" SING N N 44  
HDC "C7'" "C8'"  SING N N 45  
HDC "C7'" "H7'1" SING N N 46  
HDC "C7'" "H7'2" SING N N 47  
HDC "C8'" "C9'"  SING N N 48  
HDC "C8'" "H8'1" SING N N 49  
HDC "C8'" "H8'2" SING N N 50  
HDC "C9'" C10    SING N N 51  
HDC "C9'" "H9'1" SING N N 52  
HDC "C9'" "H9'2" SING N N 53  
HDC C10   H101   SING N N 54  
HDC C10   H102   SING N N 55  
HDC C10   H103   SING N N 56  
HDC CBP   CDP    SING N N 57  
HDC CBP   CEP    SING N N 58  
HDC CBP   CCP    SING N N 59  
HDC CDP   H131   SING N N 60  
HDC CDP   H132   SING N N 61  
HDC CDP   H133   SING N N 62  
HDC CEP   H141   SING N N 63  
HDC CEP   H142   SING N N 64  
HDC CEP   H143   SING N N 65  
HDC CCP   O6A    SING N N 66  
HDC CCP   H121   SING N N 67  
HDC CCP   H122   SING N N 68  
HDC O6A   P2A    SING N N 69  
HDC P2A   O4A    DOUB N N 70  
HDC P2A   O5A    SING N N 71  
HDC P2A   O3A    SING N N 72  
HDC O5A   HO5    SING N N 73  
HDC O3A   P1A    SING N N 74  
HDC P1A   O1A    DOUB N N 75  
HDC P1A   O2A    SING N N 76  
HDC P1A   O5B    SING N N 77  
HDC O2A   HO2    SING N N 78  
HDC O5B   C5B    SING N N 79  
HDC C5B   C4B    SING N N 80  
HDC C5B   H11    SING N N 81  
HDC C5B   H12    SING N N 82  
HDC C4B   O4B    SING N N 83  
HDC C4B   C3B    SING N N 84  
HDC C4B   "H4'"  SING N N 85  
HDC O4B   C1B    SING N N 86  
HDC C1B   N9A    SING N N 87  
HDC C1B   C2B    SING N N 88  
HDC C1B   "H1'"  SING N N 89  
HDC N9A   C8A    SING Y N 90  
HDC N9A   C4A    SING Y N 91  
HDC C8A   N7A    DOUB Y N 92  
HDC C8A   H8     SING N N 93  
HDC N7A   C5A    SING Y N 94  
HDC C5A   C4A    DOUB Y N 95  
HDC C5A   C6A    SING Y N 96  
HDC C4A   N3A    SING Y N 97  
HDC N3A   C2A    DOUB Y N 98  
HDC C2A   N1A    SING Y N 99  
HDC C2A   H2     SING N N 100 
HDC N1A   C6A    DOUB Y N 101 
HDC C6A   N6A    SING N N 102 
HDC N6A   HN61   SING N N 103 
HDC N6A   HN62   SING N N 104 
HDC C2B   O2B    SING N N 105 
HDC C2B   C3B    SING N N 106 
HDC C2B   H3     SING N N 107 
HDC O2B   H4     SING N N 108 
HDC C3B   O3B    SING N N 109 
HDC C3B   H5     SING N N 110 
HDC O3B   P3B    SING N N 111 
HDC P3B   O9A    DOUB N N 112 
HDC P3B   O8A    SING N N 113 
HDC P3B   O7A    SING N N 114 
HDC O8A   HO8    SING N N 115 
HDC O7A   HO7    SING N N 116 
# 
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 
HDC 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)CC(O)CCCCCCC 
HDC InChI            InChI                1.02b 
;InChI=1/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1/f/h33-34,45-46,48,50H,32H2
;
HDC InChIKey         InChI                1.02b HIVSMYZAMUNFKZ-WTKDJRLRDQ 
HDC SMILES_CANONICAL CACTVS               3.341 CCCCCCC[C@@H](O)CC(=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 
HDC SMILES           CACTVS               3.341 CCCCCCC[CH](O)CC(=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 
HDC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCC[C@H](CC(=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)O 
HDC SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCC(CC(=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)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 
HDC "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} (3R)-3-hydroxydecanethioate (non-preferred name)
;
HDC "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] (3R)-3-hydroxydecanethioate" 
# 
