data_DCC
# 
_chem_comp.id                                    DCC 
_chem_comp.name                                  DODECYL-COA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H58 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                     2003-12-04 
_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                        949.837 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DCC 
_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        1VI0 
_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 
DCC C2     C2     C 0 1 Y N N 27.043 56.184 9.660  -13.182 -4.684 2.917  C2     DCC 1   
DCC C4     C4     C 0 1 Y N N 27.139 53.953 9.900  -11.851 -2.915 2.300  C4     DCC 2   
DCC C5     C5     C 0 1 Y N N 25.780 53.795 9.752  -12.594 -2.075 3.146  C5     DCC 3   
DCC C6     C6     C 0 1 Y N N 25.056 54.997 9.588  -13.661 -2.636 3.868  C6     DCC 4   
DCC C8     C8     C 0 1 Y N N 26.574 51.851 10.003 -11.058 -0.860 2.216  C8     DCC 5   
DCC C10    C10    C 0 1 N N N 14.279 36.137 7.228  21.303  -5.698 0.269  C10    DCC 6   
DCC C11    C11    C 0 1 N N N 13.639 34.746 7.381  21.770  -7.048 -0.280 C11    DCC 7   
DCC C12    C12    C 0 1 N N N 14.550 33.722 8.052  23.235  -7.275 0.099  C12    DCC 8   
DCC N9     N9     N 0 1 Y N N 27.651 52.701 10.084 -10.886 -2.122 1.731  N9     DCC 9   
DCC N7     N7     N 0 1 Y N N 25.428 52.464 9.840  -12.060 -0.834 3.046  N7     DCC 10  
DCC N3     N3     N 0 1 Y N N 27.830 55.111 9.843  -12.174 -4.202 2.222  N3     DCC 11  
DCC N1     N1     N 0 1 Y N N 25.703 56.178 9.490  -13.912 -3.933 3.721  N1     DCC 12  
DCC N6     N6     N 0 1 N N N 23.727 54.981 9.478  -14.432 -1.856 4.713  N6     DCC 13  
DCC "C1'"  "C1'"  C 0 1 N N R 29.121 52.370 10.155 -9.864  -2.552 0.774  "C1'"  DCC 14  
DCC "C2'"  "C2'"  C 0 1 N N R 29.462 51.242 11.153 -10.386 -2.429 -0.680 "C2'"  DCC 15  
DCC "O2'"  "O2'"  O 0 1 N N N 29.880 51.904 12.377 -11.102 -3.603 -1.066 "O2'"  DCC 16  
DCC "C3'"  "C3'"  C 0 1 N N S 30.742 50.633 10.490 -9.068  -2.294 -1.488 "C3'"  DCC 17  
DCC "O3'"  "O3'"  O 0 1 N N N 31.833 51.609 10.637 -8.686  -3.557 -2.036 "O3'"  DCC 18  
DCC "C4'"  "C4'"  C 0 1 N N R 30.287 50.676 8.977  -8.038  -1.817 -0.445 "C4'"  DCC 19  
DCC "O4'"  "O4'"  O 0 1 N N N 29.399 51.789 8.871  -8.732  -1.657 0.803  "O4'"  DCC 20  
DCC "C5'"  "C5'"  C 0 1 N N N 29.695 49.352 8.551  -7.438  -0.479 -0.882 "C5'"  DCC 21  
DCC "O5'"  "O5'"  O 0 1 N N N 28.656 48.866 9.450  -6.407  -0.098 0.032  "O5'"  DCC 22  
DCC P1     P1     P 0 1 N N R 27.253 48.314 8.938  -5.823  1.310  -0.486 P1     DCC 23  
DCC O11    O11    O 0 1 N N N 26.490 47.881 10.089 -5.389  1.176  -1.894 O11    DCC 24  
DCC O12    O12    O 0 1 N N N 26.636 49.380 7.977  -6.968  2.437  -0.381 O12    DCC 25  
DCC O6     O6     O 0 1 N N N 27.610 47.145 7.981  -4.566  1.737  0.425  O6     DCC 26  
DCC P2     P2     P 0 1 N N S 28.139 45.895 8.662  -3.795  2.909  -0.366 P2     DCC 27  
DCC O21    O21    O 0 1 N N N 28.061 44.817 7.607  -3.769  2.594  -1.812 O21    DCC 28  
DCC O22    O22    O 0 1 N N N 29.417 46.198 9.318  -4.561  4.306  -0.134 O22    DCC 29  
DCC O7     O7     O 0 1 N N N 27.111 45.418 9.824  -2.287  3.026  0.186  O7     DCC 30  
DCC CPA    CPA    C 0 1 N N N 25.933 44.595 9.402  -1.624  3.994  -0.629 CPA    DCC 31  
DCC CPB    CPB    C 0 1 N N N 25.069 44.252 10.651 -0.177  4.155  -0.156 CPB    DCC 32  
DCC CP8    CP8    C 0 1 N N R 24.889 45.511 11.519 0.533   5.191  -1.029 CP8    DCC 33  
DCC CP7    CP7    C 0 1 N N N 25.851 43.220 11.455 0.547   2.812  -0.267 CP7    DCC 34  
DCC CP9    CP9    C 0 1 N N N 23.788 43.585 10.301 -0.167  4.621  1.301  CP9    DCC 35  
DCC OP3    OP3    O 0 1 N N N 24.445 46.595 10.772 -0.221  6.406  -1.034 OP3    DCC 36  
DCC CP6    CP6    C 0 1 N N N 23.982 45.290 12.713 1.909   5.457  -0.474 CP6    DCC 37  
DCC OP2    OP2    O 0 1 N N N 24.311 44.506 13.593 2.139   6.496  0.107  OP2    DCC 38  
DCC NP2    NP2    N 0 1 N N N 22.896 46.012 12.693 2.884   4.538  -0.624 NP2    DCC 39  
DCC CP5    CP5    C 0 1 N N N 21.858 45.880 13.797 4.210   4.778  -0.049 CP5    DCC 40  
DCC CP4    CP4    C 0 1 N N N 20.762 44.925 13.182 5.123   3.590  -0.360 CP4    DCC 41  
DCC CP3    CP3    C 0 1 N N N 19.755 44.510 14.270 6.487   3.836  0.232  CP3    DCC 42  
DCC OP1    OP1    O 0 1 N N N 20.146 43.916 15.274 6.707   4.861  0.843  OP1    DCC 43  
DCC NP1    NP1    N 0 1 N N N 18.530 44.867 14.063 7.462   2.918  0.082  NP1    DCC 44  
DCC CP2    CP2    C 0 1 N N N 17.390 44.614 14.971 8.788   3.157  0.657  CP2    DCC 45  
DCC CP1    CP1    C 0 1 N N N 16.530 43.670 14.184 9.701   1.970  0.345  CP1    DCC 46  
DCC S      S      S 0 1 N N N 17.333 42.242 13.421 11.339  2.266  1.056  S      DCC 47  
DCC P3     P3     P 0 1 N N N 33.372 51.333 11.010 -8.606  -3.365 -3.633 P3     DCC 48  
DCC O31    O31    O 0 1 N N N 33.412 50.279 12.024 -9.894  -2.833 -4.131 O31    DCC 49  
DCC O32    O32    O 0 1 N N N 34.095 50.927 9.795  -7.424  -2.333 -3.991 O32    DCC 50  
DCC O33    O33    O 0 1 N N N 33.818 52.680 11.510 -8.307  -4.786 -4.329 O33    DCC 51  
DCC CA1    CA1    C 0 1 N N N 17.337 41.079 14.809 12.136  0.829  0.575  CA1    DCC 52  
DCC CA2    CA2    C 0 1 N N N 17.516 39.597 14.351 13.579  0.606  0.948  CA2    DCC 53  
DCC OA1    OA1    O 0 1 N N N 17.147 41.428 15.952 11.539  -0.010 -0.067 OA1    DCC 54  
DCC CA3    CA3    C 0 1 N N N 16.202 38.975 13.842 14.045  -0.744 0.399  CA3    DCC 55  
DCC CA4    CA4    C 0 1 N N N 16.149 38.431 12.463 15.510  -0.970 0.778  CA4    DCC 56  
DCC CA5    CA5    C 0 1 N N N 15.410 39.296 11.467 15.976  -2.320 0.229  CA5    DCC 57  
DCC CA6    CA6    C 0 1 N N N 14.608 38.525 10.434 17.441  -2.546 0.608  CA6    DCC 58  
DCC CA7    CA7    C 0 1 N N N 15.155 38.556 9.025  17.907  -3.896 0.060  CA7    DCC 59  
DCC CA8    CA8    C 0 1 N N N 14.197 38.566 7.889  19.372  -4.122 0.439  CA8    DCC 60  
DCC CA9    CA9    C 0 1 N N N 13.371 37.294 7.675  19.839  -5.472 -0.110 CA9    DCC 61  
DCC H2     H2     H 0 1 N N N 27.546 57.165 9.648  -13.421 -5.734 2.828  H2     DCC 62  
DCC H8     H8     H 0 1 N N N 26.625 50.750 10.064 -10.451 -0.006 1.951  H8     DCC 63  
DCC H101   1H10   H 0 0 N N N 15.257 36.178 7.760  21.403  -5.693 1.354  H101   DCC 64  
DCC H102   2H10   H 0 0 N N N 14.627 36.294 6.180  21.916  -4.903 -0.156 H102   DCC 65  
DCC H111   1H11   H 0 0 N N N 12.665 34.818 7.918  21.670  -7.053 -1.365 H111   DCC 66  
DCC H112   2H11   H 0 0 N N N 13.280 34.367 6.395  21.158  -7.844 0.145  H112   DCC 67  
DCC H121   1H12   H 0 0 N N N 14.086 32.714 8.162  23.847  -6.479 -0.326 H121   DCC 68  
DCC H122   2H12   H 0 0 N N N 15.524 33.649 7.514  23.334  -7.270 1.184  H122   DCC 69  
DCC H123   3H12   H 0 0 N N N 14.908 34.100 9.037  23.567  -8.236 -0.292 H123   DCC 70  
DCC HN61   1HN6   H 0 0 N N N 23.204 55.848 9.359  -14.239 -0.911 4.811  HN61   DCC 71  
DCC HN62   2HN6   H 0 0 N N N 23.346 54.487 10.285 -15.165 -2.256 5.206  HN62   DCC 72  
DCC "H1'"  "H1'"  H 0 1 N N N 29.682 53.287 10.450 -9.550  -3.575 0.984  "H1'"  DCC 73  
DCC "H2'"  "H2'"  H 0 1 N N N 28.648 50.509 11.362 -11.007 -1.541 -0.796 "H2'"  DCC 74  
DCC H1     H1     H 0 1 N N N 30.089 51.210 12.991 -11.857 -3.680 -0.467 H1     DCC 75  
DCC "H3'"  "H3'"  H 0 1 N N N 31.075 49.645 10.886 -9.180  -1.553 -2.279 "H3'"  DCC 76  
DCC "H4'"  "H4'"  H 0 1 N N N 31.138 50.821 8.271  -7.248  -2.560 -0.338 "H4'"  DCC 77  
DCC "H5'1" "1H5'" H 0 0 N N N 29.317 49.406 7.503  -8.217  0.284  -0.890 "H5'1" DCC 78  
DCC "H5'2" "2H5'" H 0 0 N N N 30.494 48.585 8.419  -7.017  -0.579 -1.883 "H5'2" DCC 79  
DCC H12    H12    H 0 1 N N N 25.798 49.050 7.671  -7.222  2.492  0.550  H12    DCC 80  
DCC H22    H22    H 0 1 N N N 29.747 45.416 9.744  -4.556  4.473  0.818  H22    DCC 81  
DCC HPA1   1HPA   H 0 0 N N N 25.337 45.090 8.599  -2.140  4.951  -0.550 HPA1   DCC 82  
DCC HPA2   2HPA   H 0 0 N N N 26.235 43.683 8.835  -1.631  3.662  -1.668 HPA2   DCC 83  
DCC HP8    HP8    H 0 1 N N N 25.904 45.743 11.916 0.618   4.812  -2.047 HP8    DCC 84  
DCC HP71   1HP7   H 0 0 N N N 25.232 42.974 12.349 1.533   2.892  0.191  HP71   DCC 85  
DCC HP72   2HP7   H 0 0 N N N 26.137 42.322 10.858 -0.031  2.043  0.246  HP72   DCC 86  
DCC HP73   3HP7   H 0 0 N N N 26.883 43.553 11.712 0.656   2.543  -1.318 HP73   DCC 87  
DCC HP91   1HP9   H 0 0 N N N 23.169 43.339 11.195 -0.683  5.578  1.380  HP91   DCC 88  
DCC HP92   2HP9   H 0 0 N N N 23.207 44.194 9.569  -0.673  3.882  1.923  HP92   DCC 89  
DCC HP93   3HP9   H 0 0 N N N 23.967 42.677 9.678  0.864   4.735  1.638  HP93   DCC 90  
DCC HP3    HP3    H 0 1 N N N 24.333 47.371 11.307 -0.272  6.707  -0.117 HP3    DCC 91  
DCC HP2    HP2    H 0 1 N N N 22.861 46.628 11.881 2.708   3.719  -1.113 HP2    DCC 92  
DCC HP51   1HP5   H 0 0 N N N 22.270 45.534 14.773 4.122   4.894  1.032  HP51   DCC 93  
DCC HP52   2HP5   H 0 0 N N N 21.460 46.852 14.170 4.634   5.685  -0.478 HP52   DCC 94  
DCC HP41   1HP4   H 0 0 N N N 20.258 45.381 12.298 5.211   3.474  -1.441 HP41   DCC 95  
DCC HP42   2HP4   H 0 0 N N N 21.214 44.042 12.673 4.699   2.683  0.069  HP42   DCC 96  
DCC HP1    HP1    H 0 1 N N N 18.461 45.355 13.170 7.286   2.099  -0.407 HP1    DCC 97  
DCC HP21   1HP2   H 0 0 N N N 17.676 44.246 15.984 8.700   3.274  1.737  HP21   DCC 98  
DCC HP22   2HP2   H 0 0 N N N 16.866 45.532 15.326 9.212   4.065  0.227  HP22   DCC 99  
DCC HP11   1HP1   H 0 0 N N N 15.687 43.319 14.824 9.789   1.854  -0.735 HP11   DCC 100 
DCC HP12   2HP1   H 0 0 N N N 15.976 44.241 13.402 9.277   1.063  0.775  HP12   DCC 101 
DCC H32    H32    H 0 1 N N N 35.004 50.763 10.015 -6.604  -2.717 -3.649 H32    DCC 102 
DCC H33    H33    H 0 1 N N N 34.727 52.516 11.730 -8.267  -4.627 -5.282 H33    DCC 103 
DCC HA21   1HA2   H 0 0 N N N 18.324 39.507 13.588 13.678  0.611  2.033  HA21   DCC 104 
DCC HA22   2HA2   H 0 0 N N N 17.965 38.977 15.161 14.191  1.402  0.523  HA22   DCC 105 
DCC HA31   1HA3   H 0 0 N N N 15.882 38.178 14.554 13.946  -0.749 -0.686 HA31   DCC 106 
DCC HA32   2HA3   H 0 0 N N N 15.381 39.719 13.965 13.433  -1.539 0.824  HA32   DCC 107 
DCC HA41   1HA4   H 0 0 N N N 17.178 38.211 12.094 15.610  -0.965 1.864  HA41   DCC 108 
DCC HA42   2HA4   H 0 0 N N N 15.722 37.400 12.470 16.122  -0.174 0.354  HA42   DCC 109 
DCC HA51   1HA5   H 0 0 N N N 14.756 40.027 11.998 15.877  -2.325 -0.856 HA51   DCC 110 
DCC HA52   2HA5   H 0 0 N N N 16.115 39.998 10.964 15.364  -3.116 0.654  HA52   DCC 111 
DCC HA61   1HA6   H 0 0 N N N 14.473 37.469 10.767 17.541  -2.541 1.694  HA61   DCC 112 
DCC HA62   2HA6   H 0 0 N N N 13.548 38.871 10.438 18.053  -1.750 0.184  HA62   DCC 113 
DCC HA71   1HA7   H 0 0 N N N 15.844 39.426 8.924  17.808  -3.901 -1.026 HA71   DCC 114 
DCC HA72   2HA7   H 0 0 N N N 15.862 37.704 8.893  17.295  -4.692 0.484  HA72   DCC 115 
DCC HA81   1HA8   H 0 0 N N N 13.515 39.443 7.982  19.472  -4.117 1.524  HA81   DCC 116 
DCC HA82   2HA8   H 0 0 N N N 14.735 38.825 6.947  19.984  -3.327 0.014  HA82   DCC 117 
DCC HA91   1HA9   H 0 0 N N N 12.528 37.460 6.963  19.739  -5.477 -1.196 HA91   DCC 118 
DCC HA92   2HA9   H 0 0 N N N 12.774 37.028 8.578  19.226  -6.268 0.314  HA92   DCC 119 
# 
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 
DCC C2    N3     DOUB Y N 1   
DCC C2    N1     SING Y N 2   
DCC C2    H2     SING N N 3   
DCC C4    C5     DOUB Y N 4   
DCC C4    N9     SING Y N 5   
DCC C4    N3     SING Y N 6   
DCC C5    C6     SING Y N 7   
DCC C5    N7     SING Y N 8   
DCC C6    N1     DOUB Y N 9   
DCC C6    N6     SING N N 10  
DCC C8    N9     SING Y N 11  
DCC C8    N7     DOUB Y N 12  
DCC C8    H8     SING N N 13  
DCC C10   C11    SING N N 14  
DCC C10   CA9    SING N N 15  
DCC C10   H101   SING N N 16  
DCC C10   H102   SING N N 17  
DCC C11   C12    SING N N 18  
DCC C11   H111   SING N N 19  
DCC C11   H112   SING N N 20  
DCC C12   H121   SING N N 21  
DCC C12   H122   SING N N 22  
DCC C12   H123   SING N N 23  
DCC N9    "C1'"  SING N N 24  
DCC N6    HN61   SING N N 25  
DCC N6    HN62   SING N N 26  
DCC "C1'" "C2'"  SING N N 27  
DCC "C1'" "O4'"  SING N N 28  
DCC "C1'" "H1'"  SING N N 29  
DCC "C2'" "O2'"  SING N N 30  
DCC "C2'" "C3'"  SING N N 31  
DCC "C2'" "H2'"  SING N N 32  
DCC "O2'" H1     SING N N 33  
DCC "C3'" "O3'"  SING N N 34  
DCC "C3'" "C4'"  SING N N 35  
DCC "C3'" "H3'"  SING N N 36  
DCC "O3'" P3     SING N N 37  
DCC "C4'" "O4'"  SING N N 38  
DCC "C4'" "C5'"  SING N N 39  
DCC "C4'" "H4'"  SING N N 40  
DCC "C5'" "O5'"  SING N N 41  
DCC "C5'" "H5'1" SING N N 42  
DCC "C5'" "H5'2" SING N N 43  
DCC "O5'" P1     SING N N 44  
DCC P1    O11    DOUB N N 45  
DCC P1    O12    SING N N 46  
DCC P1    O6     SING N N 47  
DCC O12   H12    SING N N 48  
DCC O6    P2     SING N N 49  
DCC P2    O21    DOUB N N 50  
DCC P2    O22    SING N N 51  
DCC P2    O7     SING N N 52  
DCC O22   H22    SING N N 53  
DCC O7    CPA    SING N N 54  
DCC CPA   CPB    SING N N 55  
DCC CPA   HPA1   SING N N 56  
DCC CPA   HPA2   SING N N 57  
DCC CPB   CP8    SING N N 58  
DCC CPB   CP7    SING N N 59  
DCC CPB   CP9    SING N N 60  
DCC CP8   OP3    SING N N 61  
DCC CP8   CP6    SING N N 62  
DCC CP8   HP8    SING N N 63  
DCC CP7   HP71   SING N N 64  
DCC CP7   HP72   SING N N 65  
DCC CP7   HP73   SING N N 66  
DCC CP9   HP91   SING N N 67  
DCC CP9   HP92   SING N N 68  
DCC CP9   HP93   SING N N 69  
DCC OP3   HP3    SING N N 70  
DCC CP6   OP2    DOUB N N 71  
DCC CP6   NP2    SING N N 72  
DCC NP2   CP5    SING N N 73  
DCC NP2   HP2    SING N N 74  
DCC CP5   CP4    SING N N 75  
DCC CP5   HP51   SING N N 76  
DCC CP5   HP52   SING N N 77  
DCC CP4   CP3    SING N N 78  
DCC CP4   HP41   SING N N 79  
DCC CP4   HP42   SING N N 80  
DCC CP3   OP1    DOUB N N 81  
DCC CP3   NP1    SING N N 82  
DCC NP1   CP2    SING N N 83  
DCC NP1   HP1    SING N N 84  
DCC CP2   CP1    SING N N 85  
DCC CP2   HP21   SING N N 86  
DCC CP2   HP22   SING N N 87  
DCC CP1   S      SING N N 88  
DCC CP1   HP11   SING N N 89  
DCC CP1   HP12   SING N N 90  
DCC S     CA1    SING N N 91  
DCC P3    O31    DOUB N N 92  
DCC P3    O32    SING N N 93  
DCC P3    O33    SING N N 94  
DCC O32   H32    SING N N 95  
DCC O33   H33    SING N N 96  
DCC CA1   CA2    SING N N 97  
DCC CA1   OA1    DOUB N N 98  
DCC CA2   CA3    SING N N 99  
DCC CA2   HA21   SING N N 100 
DCC CA2   HA22   SING N N 101 
DCC CA3   CA4    SING N N 102 
DCC CA3   HA31   SING N N 103 
DCC CA3   HA32   SING N N 104 
DCC CA4   CA5    SING N N 105 
DCC CA4   HA41   SING N N 106 
DCC CA4   HA42   SING N N 107 
DCC CA5   CA6    SING N N 108 
DCC CA5   HA51   SING N N 109 
DCC CA5   HA52   SING N N 110 
DCC CA6   CA7    SING N N 111 
DCC CA6   HA61   SING N N 112 
DCC CA6   HA62   SING N N 113 
DCC CA7   CA8    SING N N 114 
DCC CA7   HA71   SING N N 115 
DCC CA7   HA72   SING N N 116 
DCC CA8   CA9    SING N N 117 
DCC CA8   HA81   SING N N 118 
DCC CA8   HA82   SING N N 119 
DCC CA9   HA91   SING N N 120 
DCC CA9   HA92   SING N N 121 
# 
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 
DCC 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)CCCCCCCCCCC 
DCC InChI            InChI                1.02b 
;InChI=1/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2
;
DCC InChIKey         InChI                1.02b YMCXGHLSVALICC-UCLVZUQDDZ 
DCC SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCC(=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 
DCC SMILES           CACTVS               3.341 CCCCCCCCCCCC(=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 
DCC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(=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 
DCC SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC(=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 
DCC "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} dodecanethioate (non-preferred name)
;
DCC "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] dodecanethioate" 
# 
