data_DAK
# 
_chem_comp.id                                    DAK 
_chem_comp.name                                  4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H47 N8 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                     2000-01-14 
_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                        940.745 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DAK 
_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        1EY3 
_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 
DAK N1     N1     N 0 1 Y N N 83.941 21.228 18.577 -13.844 3.426  -3.655 N1     DAK 1   
DAK C2     C2     C 0 1 Y N N 85.246 20.889 18.431 -13.215 4.158  -2.754 C2     DAK 2   
DAK N3     N3     N 0 1 Y N N 85.754 19.658 18.197 -12.186 3.705  -2.068 N3     DAK 3   
DAK C4     C4     C 0 1 Y N N 84.768 18.711 18.093 -11.738 2.468  -2.257 C4     DAK 4   
DAK C5     C5     C 0 1 Y N N 83.395 18.911 18.230 -12.370 1.650  -3.210 C5     DAK 5   
DAK C6     C6     C 0 1 Y N N 82.976 20.253 18.468 -13.464 2.179  -3.916 C6     DAK 6   
DAK N6     N6     N 0 1 N N N 81.696 20.600 18.615 -14.130 1.419  -4.862 N6     DAK 7   
DAK N7     N7     N 0 1 Y N N 82.708 17.726 18.067 -11.722 0.461  -3.208 N7     DAK 8   
DAK C8     C8     C 0 1 Y N N 83.655 16.837 17.862 -10.753 0.497  -2.341 C8     DAK 9   
DAK N9     N9     N 0 1 Y N N 84.923 17.362 17.867 -10.719 1.716  -1.730 N9     DAK 10  
DAK "C1'"  "C1'"  C 0 1 N N R 86.223 16.666 17.670 -9.773  2.141  -0.696 "C1'"  DAK 11  
DAK "C2'"  "C2'"  C 0 1 N N R 86.665 15.817 18.862 -10.324 1.825  0.717  "C2'"  DAK 12  
DAK "O2'"  "O2'"  O 0 1 N N N 87.195 16.570 19.932 -11.162 2.883  1.186  "O2'"  DAK 13  
DAK "C3'"  "C3'"  C 0 1 N N S 87.623 14.852 18.169 -9.025  1.734  1.560  "C3'"  DAK 14  
DAK "O3'"  "O3'"  O 0 1 N N N 88.927 15.460 18.022 -8.784  2.966  2.243  "O3'"  DAK 15  
DAK P3     P3     P 0 1 N N N 90.181 14.965 18.931 -8.734  2.624  3.815  P3     DAK 16  
DAK O31    O31    O 0 1 N N N 89.756 15.137 20.383 -9.979  1.927  4.208  O31    DAK 17  
DAK O32    O32    O 0 1 N N N 90.419 13.508 18.552 -7.469  1.676  4.119  O32    DAK 18  
DAK O33    O33    O 0 1 N N N 91.334 15.880 18.549 -8.596  3.990  4.657  O33    DAK 19  
DAK "C4'"  "C4'"  C 0 1 N N R 86.970 14.603 16.818 -7.922  1.461  0.519  "C4'"  DAK 20  
DAK "O4'"  "O4'"  O 0 1 N N N 86.099 15.752 16.582 -8.559  1.363  -0.766 "O4'"  DAK 21  
DAK "C5'"  "C5'"  C 0 1 N N N 86.128 13.341 16.745 -7.209  0.148  0.848  "C5'"  DAK 22  
DAK "O5'"  "O5'"  O 0 1 N N N 85.143 13.291 17.793 -6.119  -0.042 -0.057 "O5'"  DAK 23  
DAK P1     P1     P 0 1 N N R 85.089 12.095 18.831 -5.418  -1.434 0.346  P1     DAK 24  
DAK O11    O11    O 0 1 N N N 86.465 11.583 19.067 -5.042  -1.402 1.777  O11    DAK 25  
DAK O12    O12    O 0 1 N N N 84.309 12.509 20.012 -6.445  -2.647 0.088  O12    DAK 26  
DAK O6     O6     O 0 1 N N N 84.239 10.984 18.002 -4.098  -1.648 -0.551 O6     DAK 27  
DAK P2     P2     P 0 1 N N S 82.714 10.459 18.185 -3.242  -2.816 0.153  P2     DAK 28  
DAK O21    O21    O 0 1 N N N 82.347 9.674  16.985 -3.290  -2.647 1.622  O21    DAK 29  
DAK O22    O22    O 0 1 N N N 82.600 9.802  19.505 -3.862  -4.249 -0.243 O22    DAK 30  
DAK O7     O7     O 0 1 N N N 81.915 11.833 18.190 -1.713  -2.737 -0.347 O7     DAK 31  
DAK CP8    CP8    C 0 1 N N N 79.937 13.184 18.718 0.484   -3.692 -0.032 CP8    DAK 32  
DAK CP9    CP9    C 0 1 N N N 80.477 11.891 18.124 -0.985  -3.716 0.397  CP9    DAK 33  
DAK CPA    CPA    C 0 1 N N N 78.542 12.871 19.305 0.584   -4.008 -1.525 CPA    DAK 34  
DAK CPB    CPB    C 0 1 N N N 79.777 14.237 17.588 1.072   -2.306 0.237  CPB    DAK 35  
DAK CP7    CP7    C 0 1 N N R 80.922 13.722 19.856 1.264   -4.740 0.765  CP7    DAK 36  
DAK OP3    OP3    O 0 1 N N N 82.140 14.248 19.253 0.632   -6.014 0.623  OP3    DAK 37  
DAK CP6    CP6    C 0 1 N N N 80.327 14.854 20.697 2.676   -4.819 0.242  CP6    DAK 38  
DAK OP2    OP2    O 0 1 N N N 79.690 14.605 21.721 3.023   -5.770 -0.426 OP2    DAK 39  
DAK NP2    NP2    N 0 1 N N N 80.582 16.092 20.252 3.553   -3.834 0.519  NP2    DAK 40  
DAK CP5    CP5    C 0 1 N N N 80.172 17.298 20.951 4.912   -3.890 -0.024 CP5    DAK 41  
DAK CP4    CP4    C 0 1 N N N 78.903 17.882 20.348 5.696   -2.660 0.437  CP4    DAK 42  
DAK CP3    CP3    C 0 1 N N N 78.446 19.166 21.030 7.095   -2.717 -0.121 CP3    DAK 43  
DAK OP1    OP1    O 0 1 N N N 78.460 19.281 22.260 7.432   -3.650 -0.819 OP1    DAK 44  
DAK NP1    NP1    N 0 1 N N N 78.038 20.135 20.211 7.972   -1.732 0.155  NP1    DAK 45  
DAK CP2    CP2    C 0 1 N N N 77.563 21.409 20.702 9.332   -1.788 -0.387 CP2    DAK 46  
DAK CP1    CP1    C 0 1 N N N 78.713 22.356 20.959 10.116  -0.557 0.074  CP1    DAK 47  
DAK S      S      S 0 1 N N N 78.276 23.973 21.601 11.796  -0.627 -0.596 S      DAK 48  
DAK CD7    CD7    C 0 1 Y N N 76.355 31.217 18.832 18.347  3.493  -0.521 CD7    DAK 49  
DAK CD6    CD6    C 0 1 Y N N 76.396 30.577 20.111 17.552  4.310  0.277  CD6    DAK 50  
DAK CD5    CD5    C 0 1 Y N N 76.608 29.183 20.215 16.255  3.957  0.546  CD5    DAK 51  
DAK CD4    CD4    C 0 1 Y N N 76.785 28.391 19.038 15.730  2.772  0.016  CD4    DAK 52  
DAK CD9    CD9    C 0 1 Y N N 76.742 29.024 17.771 16.533  1.953  -0.787 CD9    DAK 53  
DAK CD8    CD8    C 0 1 Y N N 76.530 30.414 17.667 17.828  2.316  -1.055 CD8    DAK 54  
DAK ND1    ND1    N 0 1 N N N 76.149 32.595 18.721 19.663  3.855  -0.791 ND1    DAK 55  
DAK CDA    CDA    C 0 1 N N N 76.077 33.447 19.920 20.210  5.095  -0.235 CDA    DAK 56  
DAK CDB    CDB    C 0 1 N N N 75.832 33.206 17.423 20.502  2.996  -1.631 CDB    DAK 57  
DAK CD3    CD3    C 0 1 N N N 77.016 26.936 19.102 14.340  2.389  0.301  CD3    DAK 58  
DAK CD2    CD2    C 0 1 N N N 77.491 26.264 20.182 13.836  1.246  -0.211 CD2    DAK 59  
DAK CD1    CD1    C 0 1 N N N 77.711 24.787 20.143 12.453  0.865  0.072  CD1    DAK 60  
DAK OD1    OD1    O 0 1 N N N 77.490 24.168 19.092 11.756  1.579  0.770  OD1    DAK 61  
DAK H22A   2H2    H 0 0 N N N 85.961 21.694 18.511 -13.556 5.166  -2.573 H22A   DAK 62  
DAK HN61   1HN6   H 0 0 N N N 80.913 19.980 18.566 -13.843 0.511  -5.044 HN61   DAK 63  
DAK HN62   2HN6   H 0 0 N N N 81.652 21.585 18.783 -14.883 1.795  -5.344 HN62   DAK 64  
DAK H81    1H8    H 0 1 N N N 83.453 15.788 17.704 -10.075 -0.318 -2.135 H81    DAK 65  
DAK "H1'1" "1H1'" H 0 0 N N N 86.960 17.466 17.506 -9.553  3.205  -0.793 "H1'1" DAK 66  
DAK "H2'1" "1H2'" H 0 0 N N N 85.857 15.300 19.401 -10.860 0.876  0.722  "H2'1" DAK 67  
DAK HO21   1HO2   H 0 0 N N N 87.314 16.007 20.688 -11.903 2.949  0.568  HO21   DAK 68  
DAK "H3'1" "1H3'" H 0 0 N N N 87.786 13.920 18.731 -9.089  0.910  2.272  "H3'1" DAK 69  
DAK H32    H32    H 0 1 N N N 90.469 13.430 17.606 -6.681  2.167  3.849  H32    DAK 70  
DAK H33    H33    H 0 1 N N N 91.293 16.071 17.619 -8.570  3.741  5.591  H33    DAK 71  
DAK "H4'1" "1H4'" H 0 0 N N N 87.765 14.471 16.070 -7.205  2.282  0.515  "H4'1" DAK 72  
DAK "H5'1" "1H5'" H 0 0 N N N 86.797 12.476 16.863 -7.910  -0.681 0.751  "H5'1" DAK 73  
DAK "H5'2" "2H5'" H 0 0 N N N 85.611 13.319 15.774 -6.831  0.186  1.870  "H5'2" DAK 74  
DAK H12    H12    H 0 1 N N N 84.889 12.598 20.759 -6.664  -2.632 -0.854 H12    DAK 75  
DAK H22    H22    H 0 1 N N N 82.576 8.859  19.389 -3.811  -4.319 -1.206 H22    DAK 76  
DAK HP91   1HP9   H 0 0 N N N 80.072 11.050 18.706 -1.403  -4.704 0.205  HP91   DAK 77  
DAK HP92   2HP9   H 0 0 N N N 80.169 11.831 17.070 -1.056  -3.491 1.461  HP92   DAK 78  
DAK HPA1   1HPA   H 0 0 N N N 78.178 11.917 18.896 0.166   -4.996 -1.717 HPA1   DAK 79  
DAK HPA2   2HPA   H 0 0 N N N 77.842 13.676 19.037 0.028   -3.261 -2.093 HPA2   DAK 80  
DAK HPA3   3HPA   H 0 0 N N N 78.613 12.797 20.400 1.631   -3.991 -1.831 HPA3   DAK 81  
DAK HPB1   1HPB   H 0 0 N N N 78.846 14.043 17.036 2.074   -2.247 -0.187 HPB1   DAK 82  
DAK HPB2   2HPB   H 0 0 N N N 80.633 14.169 16.900 0.438   -1.547 -0.222 HPB2   DAK 83  
DAK HPB3   3HPB   H 0 0 N N N 79.739 15.245 18.028 1.122   -2.135 1.313  HPB3   DAK 84  
DAK HP71   1HP7   H 0 0 N N N 81.114 12.857 20.508 1.282   -4.458 1.817  HP71   DAK 85  
DAK HO31   1HO3   H 0 0 N N N 82.008 14.362 18.319 0.638   -6.226 -0.320 HO31   DAK 86  
DAK HN21   1HN2   H 0 0 N N N 81.082 16.191 19.392 3.283   -3.088 1.077  HN21   DAK 87  
DAK HP51   1HP5   H 0 0 N N N 80.976 18.043 20.860 4.869   -3.906 -1.113 HP51   DAK 88  
DAK HP52   2HP5   H 0 0 N N N 79.983 17.051 22.006 5.409   -4.792 0.333  HP52   DAK 89  
DAK HP41   1HP4   H 0 0 N N N 78.104 17.138 20.482 5.740   -2.644 1.526  HP41   DAK 90  
DAK HP42   2HP4   H 0 0 N N N 79.097 18.106 19.289 5.200   -1.757 0.080  HP42   DAK 91  
DAK HN11   1HN1   H 0 0 N N N 78.061 19.975 19.224 7.703   -0.985 0.714  HN11   DAK 92  
DAK HP21   1HP2   H 0 0 N N N 77.028 21.242 21.649 9.288   -1.804 -1.476 HP21   DAK 93  
DAK HP22   2HP2   H 0 0 N N N 76.895 21.855 19.950 9.828   -2.690 -0.030 HP22   DAK 94  
DAK HP11   1HP1   H 0 0 N N N 79.175 22.539 19.978 10.159  -0.541 1.163  HP11   DAK 95  
DAK HP12   2HP1   H 0 0 N N N 79.372 21.877 21.698 9.619   0.345  -0.283 HP12   DAK 96  
DAK HD61   1HD6   H 0 0 N N N 76.264 31.165 21.007 17.957  5.224  0.686  HD61   DAK 97  
DAK HD51   1HD5   H 0 0 N N N 76.636 28.714 21.188 15.639  4.591  1.166  HD51   DAK 98  
DAK HD91   1HD9   H 0 0 N N N 76.873 28.435 16.875 16.133  1.038  -1.198 HD91   DAK 99  
DAK HD81   1HD8   H 0 0 N N N 76.500 30.877 16.692 18.448  1.685  -1.674 HD81   DAK 100 
DAK HDA1   1HDA   H 0 0 N N N 75.162 34.056 19.882 21.247  5.209  -0.553 HDA1   DAK 101 
DAK HDA2   2HDA   H 0 0 N N N 76.956 34.107 19.954 19.625  5.942  -0.593 HDA2   DAK 102 
DAK HDA3   3HDA   H 0 0 N N N 76.059 32.814 20.820 20.166  5.056  0.853  HDA3   DAK 103 
DAK HDB1   1HDB   H 0 0 N N N 74.876 32.807 17.054 21.493  3.440  -1.729 HDB1   DAK 104 
DAK HDB2   2HDB   H 0 0 N N N 76.630 32.972 16.703 20.589  2.012  -1.171 HDB2   DAK 105 
DAK HDB3   3HDB   H 0 0 N N N 75.753 34.297 17.540 20.048  2.898  -2.617 HDB3   DAK 106 
DAK HD31   1HD3   H 0 0 N N N 76.789 26.358 18.218 13.722  3.022  0.920  HD31   DAK 107 
DAK HD21   1HD2   H 0 0 N N N 77.714 26.808 21.088 14.455  0.613  -0.831 HD21   DAK 108 
# 
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 
DAK N1    C2     SING Y N 1   
DAK N1    C6     DOUB Y N 2   
DAK C2    N3     DOUB Y N 3   
DAK C2    H22A   SING N N 4   
DAK N3    C4     SING Y N 5   
DAK C4    C5     DOUB Y N 6   
DAK C4    N9     SING Y N 7   
DAK C5    C6     SING Y N 8   
DAK C5    N7     SING Y N 9   
DAK C6    N6     SING N N 10  
DAK N6    HN61   SING N N 11  
DAK N6    HN62   SING N N 12  
DAK N7    C8     DOUB Y N 13  
DAK C8    N9     SING Y N 14  
DAK C8    H81    SING N N 15  
DAK N9    "C1'"  SING N N 16  
DAK "C1'" "C2'"  SING N N 17  
DAK "C1'" "O4'"  SING N N 18  
DAK "C1'" "H1'1" SING N N 19  
DAK "C2'" "O2'"  SING N N 20  
DAK "C2'" "C3'"  SING N N 21  
DAK "C2'" "H2'1" SING N N 22  
DAK "O2'" HO21   SING N N 23  
DAK "C3'" "O3'"  SING N N 24  
DAK "C3'" "C4'"  SING N N 25  
DAK "C3'" "H3'1" SING N N 26  
DAK "O3'" P3     SING N N 27  
DAK P3    O31    DOUB N N 28  
DAK P3    O32    SING N N 29  
DAK P3    O33    SING N N 30  
DAK O32   H32    SING N N 31  
DAK O33   H33    SING N N 32  
DAK "C4'" "O4'"  SING N N 33  
DAK "C4'" "C5'"  SING N N 34  
DAK "C4'" "H4'1" SING N N 35  
DAK "C5'" "O5'"  SING N N 36  
DAK "C5'" "H5'1" SING N N 37  
DAK "C5'" "H5'2" SING N N 38  
DAK "O5'" P1     SING N N 39  
DAK P1    O11    DOUB N N 40  
DAK P1    O12    SING N N 41  
DAK P1    O6     SING N N 42  
DAK O12   H12    SING N N 43  
DAK O6    P2     SING N N 44  
DAK P2    O21    DOUB N N 45  
DAK P2    O22    SING N N 46  
DAK P2    O7     SING N N 47  
DAK O22   H22    SING N N 48  
DAK O7    CP9    SING N N 49  
DAK CP8   CP9    SING N N 50  
DAK CP8   CPA    SING N N 51  
DAK CP8   CPB    SING N N 52  
DAK CP8   CP7    SING N N 53  
DAK CP9   HP91   SING N N 54  
DAK CP9   HP92   SING N N 55  
DAK CPA   HPA1   SING N N 56  
DAK CPA   HPA2   SING N N 57  
DAK CPA   HPA3   SING N N 58  
DAK CPB   HPB1   SING N N 59  
DAK CPB   HPB2   SING N N 60  
DAK CPB   HPB3   SING N N 61  
DAK CP7   OP3    SING N N 62  
DAK CP7   CP6    SING N N 63  
DAK CP7   HP71   SING N N 64  
DAK OP3   HO31   SING N N 65  
DAK CP6   OP2    DOUB N N 66  
DAK CP6   NP2    SING N N 67  
DAK NP2   CP5    SING N N 68  
DAK NP2   HN21   SING N N 69  
DAK CP5   CP4    SING N N 70  
DAK CP5   HP51   SING N N 71  
DAK CP5   HP52   SING N N 72  
DAK CP4   CP3    SING N N 73  
DAK CP4   HP41   SING N N 74  
DAK CP4   HP42   SING N N 75  
DAK CP3   OP1    DOUB N N 76  
DAK CP3   NP1    SING N N 77  
DAK NP1   CP2    SING N N 78  
DAK NP1   HN11   SING N N 79  
DAK CP2   CP1    SING N N 80  
DAK CP2   HP21   SING N N 81  
DAK CP2   HP22   SING N N 82  
DAK CP1   S      SING N N 83  
DAK CP1   HP11   SING N N 84  
DAK CP1   HP12   SING N N 85  
DAK S     CD1    SING N N 86  
DAK CD7   CD6    DOUB Y N 87  
DAK CD7   CD8    SING Y N 88  
DAK CD7   ND1    SING N N 89  
DAK CD6   CD5    SING Y N 90  
DAK CD6   HD61   SING N N 91  
DAK CD5   CD4    DOUB Y N 92  
DAK CD5   HD51   SING N N 93  
DAK CD4   CD9    SING Y N 94  
DAK CD4   CD3    SING N N 95  
DAK CD9   CD8    DOUB Y N 96  
DAK CD9   HD91   SING N N 97  
DAK CD8   HD81   SING N N 98  
DAK ND1   CDA    SING N N 99  
DAK ND1   CDB    SING N N 100 
DAK CDA   HDA1   SING N N 101 
DAK CDA   HDA2   SING N N 102 
DAK CDA   HDA3   SING N N 103 
DAK CDB   HDB1   SING N N 104 
DAK CDB   HDB2   SING N N 105 
DAK CDB   HDB3   SING N N 106 
DAK CD3   CD2    DOUB N E 107 
DAK CD3   HD31   SING N N 108 
DAK CD2   CD1    SING N N 109 
DAK CD2   HD21   SING N N 110 
DAK CD1   OD1    DOUB N N 111 
# 
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 
DAK 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)\C=C\c4ccc(N(C)C)cc4 
DAK InChI            InChI                1.02b 
;InChI=1/C32H47N8O17P3S/c1-32(2,27(44)30(45)35-12-11-22(41)34-13-14-61-23(42)10-7-19-5-8-20(9-6-19)39(3)4)16-54-60(51,52)57-59(49,50)53-15-21-26(56-58(46,47)48)25(43)31(55-21)40-18-38-24-28(33)36-17-37-29(24)40/h5-10,17-18,21,25-27,31,43-44H,11-16H2,1-4H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-7+/t21-,25-,26-,27+,31-/m1/s1/f/h34-35,46-47,49,51H,33H2
;
DAK InChIKey         InChI                1.02b WWUPGKDRUIPTRA-FEBYCNDYDQ 
DAK SMILES_CANONICAL CACTVS               3.341 CN(C)c1ccc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc1 
DAK SMILES           CACTVS               3.341 CN(C)c1ccc(C=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)cc1 
DAK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)\C=C\c4ccc(cc4)N(C)C)O 
DAK SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(cc4)N(C)C)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 
DAK "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} (2E)-3-[4-(dimethylamino)phenyl]prop-2-enethioate (non-preferred name)
;
DAK "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] (E)-3-(4-dimethylaminophenyl)prop-2-enethioate" 
# 
