data_PDJ
# 
_chem_comp.id                                    PDJ 
_chem_comp.name                                  "(2R)-3-{[(2R)-2-AMINO-3-HYDROXYPROPYL]THIO}PROPANE-1,2-DIYL DIHEXADECANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H75 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        658.071 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PDJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2Z82 
_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 
PDJ CB   CB   C 0 1 N N N -28.945 -12.941 -11.503 1.352   5.513  -1.459 CB   PDJ 1   
PDJ SG   SG   S 0 1 N N N -27.450 -13.349 -10.563 1.775   4.410  -0.082 SG   PDJ 2   
PDJ C    C    C 0 1 N N N -30.652 -13.643 -13.258 2.275   6.884  -3.332 C    PDJ 3   
PDJ O    O    O 0 1 N N N -31.733 -14.232 -13.206 3.457   7.203  -4.068 O    PDJ 4   
PDJ N    N    N 0 1 N N N -28.428 -14.906 -12.968 3.499   6.666  -1.223 N    PDJ 5   
PDJ CA   CA   C 0 1 N N R -29.477 -14.081 -12.386 2.632   5.954  -2.171 CA   PDJ 6   
PDJ C1   C1   C 0 1 N N N -27.629 -12.304 -9.081  0.156   4.001  0.626  C1   PDJ 7   
PDJ C2   C2   C 0 1 N N R -26.500 -11.287 -8.852  0.343   3.061  1.819  C2   PDJ 8   
PDJ O2   O2   O 0 1 N N N -26.966 -10.166 -8.124  1.000   1.844  1.377  O2   PDJ 9   
PDJ C3   C3   C 0 1 N N N -25.917 -10.830 -10.187 -1.022  2.716  2.416  C3   PDJ 10  
PDJ O3   O3   O 0 1 N N N -24.862 -9.900  -9.994  -1.880  2.172  1.379  O3   PDJ 11  
PDJ C11  C11  C 0 1 N N N -18.093 2.598   -20.302 -20.178 -5.061 -1.868 C11  PDJ 12  
PDJ C12  C12  C 0 1 N N N -18.219 1.084   -20.302 -19.216 -4.480 -0.830 C12  PDJ 13  
PDJ C13  C13  C 0 1 N N N -18.026 0.441   -18.932 -17.877 -4.161 -1.498 C13  PDJ 14  
PDJ C14  C14  C 0 1 N N N -18.192 -1.079  -18.974 -16.915 -3.579 -0.460 C14  PDJ 15  
PDJ C15  C15  C 0 1 N N N -18.017 -1.678  -17.586 -15.576 -3.260 -1.128 C15  PDJ 16  
PDJ C16  C16  C 0 1 N N N -18.296 -3.172  -17.549 -14.614 -2.678 -0.091 C16  PDJ 17  
PDJ C17  C17  C 0 1 N N N -19.350 -3.502  -16.496 -13.275 -2.359 -0.759 C17  PDJ 18  
PDJ C18  C18  C 0 1 N N N -19.411 -4.998  -16.182 -12.313 -1.778 0.279  C18  PDJ 19  
PDJ C19  C19  C 0 1 N N N -19.062 -5.246  -14.716 -10.974 -1.459 -0.389 C19  PDJ 20  
PDJ C20  C20  C 0 1 N N N -19.169 -6.712  -14.315 -10.012 -0.877 0.648  C20  PDJ 21  
PDJ C21  C21  C 0 1 N N N -20.029 -6.878  -13.061 -8.673  -0.558 -0.020 C21  PDJ 22  
PDJ C22  C22  C 0 1 N N N -19.518 -8.007  -12.166 -7.710  0.023  1.018  C22  PDJ 23  
PDJ C23  C23  C 0 1 N N N -20.477 -8.315  -11.017 -6.372  0.342  0.350  C23  PDJ 24  
PDJ C24  C24  C 0 1 N N N -21.777 -8.935  -11.526 -5.410  0.924  1.387  C24  PDJ 25  
PDJ C25  C25  C 0 1 N N N -22.454 -9.800  -10.467 -4.071  1.243  0.719  C25  PDJ 26  
PDJ C26  C26  C 0 1 N N N -23.886 -10.153 -10.829 -3.123  1.816  1.741  C26  PDJ 27  
PDJ O28  O28  O 0 1 N N N -24.112 -10.682 -11.919 -3.482  1.955  2.887  O28  PDJ 28  
PDJ C31  C31  C 0 1 N N N -23.341 1.988   -13.784 18.956  -6.438 -1.199 C31  PDJ 29  
PDJ C32  C32  C 0 1 N N N -22.742 0.612   -13.584 18.194  -5.190 -0.748 C32  PDJ 30  
PDJ C33  C33  C 0 1 N N N -23.408 -0.480  -14.405 16.690  -5.433 -0.889 C33  PDJ 31  
PDJ C34  C34  C 0 1 N N N -22.870 -1.857  -14.042 15.928  -4.185 -0.439 C34  PDJ 32  
PDJ C35  C35  C 0 1 N N N -23.707 -2.971  -14.670 14.424  -4.428 -0.579 C35  PDJ 33  
PDJ C36  C36  C 0 1 N N N -23.317 -4.348  -14.136 13.662  -3.180 -0.129 C36  PDJ 34  
PDJ C37  C37  C 0 1 N N N -23.527 -4.458  -12.623 12.158  -3.423 -0.269 C37  PDJ 35  
PDJ C38  C38  C 0 1 N N N -23.214 -5.865  -12.122 11.395  -2.175 0.181  C38  PDJ 36  
PDJ C39  C39  C 0 1 N N N -24.016 -6.235  -10.874 9.891   -2.418 0.041  C39  PDJ 37  
PDJ C40  C40  C 0 1 N N N -23.384 -5.703  -9.594  9.129   -1.169 0.491  C40  PDJ 38  
PDJ C41  C41  C 0 1 N N N -24.383 -4.924  -8.753  7.625   -1.412 0.351  C41  PDJ 39  
PDJ C42  C42  C 0 1 N N N -25.652 -5.724  -8.451  6.863   -0.164 0.801  C42  PDJ 40  
PDJ C43  C43  C 0 1 N N N -25.381 -6.907  -7.531  5.359   -0.407 0.660  C43  PDJ 41  
PDJ C44  C44  C 0 1 N N N -26.678 -7.572  -7.090  4.596   0.841  1.110  C44  PDJ 42  
PDJ C45  C45  C 0 1 N N N -26.398 -8.770  -6.199  3.092   0.598  0.970  C45  PDJ 43  
PDJ C46  C46  C 0 1 N N N -26.344 -10.069 -6.979  2.342   1.827  1.414  C46  PDJ 44  
PDJ O47  O47  O 0 1 N N N -25.712 -11.014 -6.510  2.947   2.798  1.802  O47  PDJ 45  
PDJ H111 1H11 H 0 0 N N N -18.063 2.964   -19.265 -21.132 -5.289 -1.392 H111 PDJ 46  
PDJ H112 2H11 H 0 0 N N N -17.167 2.889   -20.821 -20.334 -4.335 -2.666 H112 PDJ 47  
PDJ H113 3H11 H 0 0 N N N -18.958 3.038   -20.820 -19.753 -5.974 -2.285 H113 PDJ 48  
PDJ H121 1H12 H 0 0 N N N -19.228 0.828   -20.657 -19.640 -3.567 -0.412 H121 PDJ 49  
PDJ H122 2H12 H 0 0 N N N -17.420 0.697   -20.951 -19.060 -5.206 -0.032 H122 PDJ 50  
PDJ H131 1H13 H 0 0 N N N -17.011 0.672   -18.578 -17.452 -5.074 -1.916 H131 PDJ 51  
PDJ H132 2H13 H 0 0 N N N -18.795 0.846   -18.258 -18.033 -3.435 -2.296 H132 PDJ 52  
PDJ H141 1H14 H 0 0 N N N -19.199 -1.320  -19.345 -17.339 -2.666 -0.043 H141 PDJ 53  
PDJ H142 2H14 H 0 0 N N N -17.426 -1.501  -19.641 -16.759 -4.305 0.338  H142 PDJ 54  
PDJ H151 1H15 H 0 0 N N N -16.978 -1.511  -17.265 -15.151 -4.173 -1.546 H151 PDJ 55  
PDJ H152 2H15 H 0 0 N N N -18.741 -1.188  -16.918 -15.732 -2.534 -1.926 H152 PDJ 56  
PDJ H161 1H16 H 0 0 N N N -18.662 -3.493  -18.535 -15.038 -1.765 0.327  H161 PDJ 57  
PDJ H162 2H16 H 0 0 N N N -17.365 -3.698  -17.293 -14.458 -3.405 0.707  H162 PDJ 58  
PDJ H171 1H17 H 0 0 N N N -19.101 -2.961  -15.571 -12.850 -3.273 -1.176 H171 PDJ 59  
PDJ H172 2H17 H 0 0 N N N -20.330 -3.201  -16.894 -13.431 -1.633 -1.557 H172 PDJ 60  
PDJ H181 1H18 H 0 0 N N N -20.428 -5.368  -16.379 -12.737 -0.865 0.696  H181 PDJ 61  
PDJ H182 2H18 H 0 0 N N N -18.686 -5.528  -16.818 -12.157 -2.504 1.077  H182 PDJ 62  
PDJ H191 1H19 H 0 0 N N N -18.026 -4.917  -14.548 -10.549 -2.372 -0.807 H191 PDJ 63  
PDJ H192 2H19 H 0 0 N N N -19.784 -4.684  -14.106 -11.130 -0.733 -1.187 H192 PDJ 64  
PDJ H201 1H20 H 0 0 N N N -19.629 -7.275  -15.140 -10.436 0.036  1.066  H201 PDJ 65  
PDJ H202 2H20 H 0 0 N N N -18.159 -7.091  -14.100 -9.856  -1.603 1.446  H202 PDJ 66  
PDJ H211 1H21 H 0 0 N N N -20.005 -5.938  -12.490 -8.248  -1.471 -0.437 H211 PDJ 67  
PDJ H212 2H21 H 0 0 N N N -21.052 -7.128  -13.378 -8.829  0.168  -0.818 H212 PDJ 68  
PDJ H221 1H22 H 0 0 N N N -19.403 -8.914  -12.778 -8.135  0.936  1.435  H221 PDJ 69  
PDJ H222 2H22 H 0 0 N N N -18.560 -7.686  -11.730 -7.555  -0.703 1.816  H222 PDJ 70  
PDJ H231 1H23 H 0 0 N N N -19.991 -9.023  -10.330 -5.947  -0.571 -0.068 H231 PDJ 71  
PDJ H232 2H23 H 0 0 N N N -20.719 -7.372  -10.505 -6.528  1.068  -0.448 H232 PDJ 72  
PDJ H241 1H24 H 0 0 N N N -22.465 -8.125  -11.809 -5.834  1.837  1.805  H241 PDJ 73  
PDJ H242 2H24 H 0 0 N N N -21.534 -9.577  -12.385 -5.253  0.198  2.185  H242 PDJ 74  
PDJ H251 1H25 H 0 0 N N N -21.882 -10.733 -10.362 -3.646  0.330  0.302  H251 PDJ 75  
PDJ H252 2H25 H 0 0 N N N -22.478 -9.225  -9.530  -4.227  1.969  -0.079 H252 PDJ 76  
PDJ H31  1H3  H 0 1 N N N -25.526 -11.707 -10.724 -0.896  1.978  3.208  H31  PDJ 77  
PDJ H32  2H3  H 0 1 N N N -26.713 -10.340 -10.767 -1.477  3.617  2.828  H32  PDJ 78  
PDJ H2   H2   H 0 1 N N N -25.713 -11.783 -8.265  0.957   3.551  2.575  H2   PDJ 79  
PDJ H11  1H1  H 0 1 N N N -28.568 -11.740 -9.184  -0.337  4.915  0.958  H11  PDJ 80  
PDJ H12  2H1  H 0 1 N N N -27.606 -12.987 -8.219  -0.458  3.511  -0.130 H12  PDJ 81  
PDJ HB1  1HB  H 0 1 N N N -29.734 -12.678 -10.783 0.708   4.985  -2.162 HB1  PDJ 82  
PDJ HB2  2HB  H 0 1 N N N -28.675 -12.118 -12.181 0.829   6.389  -1.075 HB2  PDJ 83  
PDJ HA   HA   H 0 1 N N N -29.960 -14.831 -11.743 3.155   5.078  -2.555 HA   PDJ 84  
PDJ HN1  1HN  H 0 1 N N N -28.645 -15.095 -13.926 4.379   6.911  -1.652 HN1  PDJ 85  
PDJ HN2  2HN  H 0 1 N N N -27.555 -14.422 -12.913 3.037   7.483  -0.852 HN2  PDJ 86  
PDJ H1   1H   H 0 1 N N N -30.864 -12.602 -12.975 1.832   7.800  -2.941 H1   PDJ 87  
PDJ H2A  2H   H 0 1 N N N -30.300 -13.856 -14.278 1.561   6.387  -3.989 H2A  PDJ 88  
PDJ HO   HO   H 0 1 N N N -31.968 -14.384 -12.298 3.306   7.791  -4.821 HO   PDJ 89  
PDJ H451 1H45 H 0 0 N N N -25.427 -8.619  -5.705  2.855   0.383  -0.072 H451 PDJ 90  
PDJ H452 2H45 H 0 0 N N N -27.218 -8.848  -5.470  2.802   -0.249 1.592  H452 PDJ 91  
PDJ H441 1H44 H 0 0 N N N -27.282 -6.843  -6.530  4.834   1.056  2.152  H441 PDJ 92  
PDJ H442 2H44 H 0 0 N N N -27.218 -7.917  -7.984  4.887   1.688  0.489  H442 PDJ 93  
PDJ H431 1H43 H 0 0 N N N -24.768 -7.644  -8.070  5.121   -0.622 -0.381 H431 PDJ 94  
PDJ H432 2H43 H 0 0 N N N -24.856 -6.540  -6.637  5.068   -1.254 1.282  H432 PDJ 95  
PDJ H421 1H42 H 0 0 N N N -26.378 -5.058  -7.961  7.101   0.051  1.842  H421 PDJ 96  
PDJ H422 2H42 H 0 0 N N N -26.040 -6.116  -9.403  7.154   0.683  0.179  H422 PDJ 97  
PDJ H411 1H41 H 0 0 N N N -23.903 -4.661  -7.799  7.387   -1.627 -0.691 H411 PDJ 98  
PDJ H412 2H41 H 0 0 N N N -24.679 -4.033  -9.326  7.334   -2.259 0.972  H412 PDJ 99  
PDJ H401 1H40 H 0 0 N N N -23.013 -6.554  -9.003  9.367   -0.955 1.533  H401 PDJ 100 
PDJ H402 2H40 H 0 0 N N N -22.565 -5.023  -9.872  9.420   -0.322 -0.131 H402 PDJ 101 
PDJ H391 1H39 H 0 0 N N N -25.025 -5.806  -10.969 9.653   -2.632 -1.001 H391 PDJ 102 
PDJ H392 2H39 H 0 0 N N N -24.041 -7.333  -10.805 9.601   -3.265 0.662  H392 PDJ 103 
PDJ H381 1H38 H 0 0 N N N -23.460 -6.581  -12.919 11.633  -1.960 1.223  H381 PDJ 104 
PDJ H382 2H38 H 0 0 N N N -22.147 -5.897  -11.857 11.686  -1.328 -0.440 H382 PDJ 105 
PDJ H371 1H37 H 0 0 N N N -22.860 -3.744  -12.118 11.920  -3.638 -1.311 H371 PDJ 106 
PDJ H372 2H37 H 0 0 N N N -24.581 -4.235  -12.400 11.867  -4.270 0.352  H372 PDJ 107 
PDJ H361 1H36 H 0 0 N N N -23.939 -5.107  -14.633 13.899  -2.965 0.913  H361 PDJ 108 
PDJ H362 2H36 H 0 0 N N N -22.248 -4.504  -14.344 13.952  -2.333 -0.750 H362 PDJ 109 
PDJ H351 1H35 H 0 0 N N N -24.766 -2.790  -14.436 14.186  -4.643 -1.621 H351 PDJ 110 
PDJ H352 2H35 H 0 0 N N N -23.528 -2.962  -15.755 14.133  -5.275 0.043  H352 PDJ 111 
PDJ H341 1H34 H 0 0 N N N -21.836 -1.941  -14.409 16.166  -3.970 0.603  H341 PDJ 112 
PDJ H342 2H34 H 0 0 N N N -22.913 -1.967  -12.948 16.219  -3.338 -1.060 H342 PDJ 113 
PDJ H331 1H33 H 0 0 N N N -24.490 -0.460  -14.210 16.452  -5.648 -1.930 H331 PDJ 114 
PDJ H332 2H33 H 0 0 N N N -23.194 -0.294  -15.468 16.399  -6.280 -0.267 H332 PDJ 115 
PDJ H321 1H32 H 0 0 N N N -21.683 0.658   -13.876 18.432  -4.975 0.293  H321 PDJ 116 
PDJ H322 2H32 H 0 0 N N N -22.888 0.350   -12.526 18.485  -4.343 -1.370 H322 PDJ 117 
PDJ H311 1H31 H 0 0 N N N -23.486 2.471   -12.806 18.719  -6.653 -2.240 H311 PDJ 118 
PDJ H312 2H31 H 0 0 N N N -22.661 2.598   -14.397 20.028  -6.265 -1.099 H312 PDJ 119 
PDJ H313 3H31 H 0 0 N N N -24.311 1.895   -14.294 18.666  -7.285 -0.577 H313 PDJ 120 
# 
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 
PDJ CB  SG   SING N N 1   
PDJ CB  CA   SING N N 2   
PDJ CB  HB1  SING N N 3   
PDJ CB  HB2  SING N N 4   
PDJ SG  C1   SING N N 5   
PDJ C   CA   SING N N 6   
PDJ C   O    SING N N 7   
PDJ C   H1   SING N N 8   
PDJ C   H2A  SING N N 9   
PDJ O   HO   SING N N 10  
PDJ N   CA   SING N N 11  
PDJ N   HN1  SING N N 12  
PDJ N   HN2  SING N N 13  
PDJ CA  HA   SING N N 14  
PDJ C1  C2   SING N N 15  
PDJ C1  H11  SING N N 16  
PDJ C1  H12  SING N N 17  
PDJ C2  C3   SING N N 18  
PDJ C2  O2   SING N N 19  
PDJ C2  H2   SING N N 20  
PDJ O2  C46  SING N N 21  
PDJ C3  O3   SING N N 22  
PDJ C3  H31  SING N N 23  
PDJ C3  H32  SING N N 24  
PDJ O3  C26  SING N N 25  
PDJ C11 C12  SING N N 26  
PDJ C11 H111 SING N N 27  
PDJ C11 H112 SING N N 28  
PDJ C11 H113 SING N N 29  
PDJ C12 C13  SING N N 30  
PDJ C12 H121 SING N N 31  
PDJ C12 H122 SING N N 32  
PDJ C13 C14  SING N N 33  
PDJ C13 H131 SING N N 34  
PDJ C13 H132 SING N N 35  
PDJ C14 C15  SING N N 36  
PDJ C14 H141 SING N N 37  
PDJ C14 H142 SING N N 38  
PDJ C15 C16  SING N N 39  
PDJ C15 H151 SING N N 40  
PDJ C15 H152 SING N N 41  
PDJ C16 C17  SING N N 42  
PDJ C16 H161 SING N N 43  
PDJ C16 H162 SING N N 44  
PDJ C17 C18  SING N N 45  
PDJ C17 H171 SING N N 46  
PDJ C17 H172 SING N N 47  
PDJ C18 C19  SING N N 48  
PDJ C18 H181 SING N N 49  
PDJ C18 H182 SING N N 50  
PDJ C19 C20  SING N N 51  
PDJ C19 H191 SING N N 52  
PDJ C19 H192 SING N N 53  
PDJ C20 C21  SING N N 54  
PDJ C20 H201 SING N N 55  
PDJ C20 H202 SING N N 56  
PDJ C21 C22  SING N N 57  
PDJ C21 H211 SING N N 58  
PDJ C21 H212 SING N N 59  
PDJ C22 C23  SING N N 60  
PDJ C22 H221 SING N N 61  
PDJ C22 H222 SING N N 62  
PDJ C23 C24  SING N N 63  
PDJ C23 H231 SING N N 64  
PDJ C23 H232 SING N N 65  
PDJ C24 C25  SING N N 66  
PDJ C24 H241 SING N N 67  
PDJ C24 H242 SING N N 68  
PDJ C25 C26  SING N N 69  
PDJ C25 H251 SING N N 70  
PDJ C25 H252 SING N N 71  
PDJ C26 O28  DOUB N N 72  
PDJ C31 C32  SING N N 73  
PDJ C31 H311 SING N N 74  
PDJ C31 H312 SING N N 75  
PDJ C31 H313 SING N N 76  
PDJ C32 C33  SING N N 77  
PDJ C32 H321 SING N N 78  
PDJ C32 H322 SING N N 79  
PDJ C33 C34  SING N N 80  
PDJ C33 H331 SING N N 81  
PDJ C33 H332 SING N N 82  
PDJ C34 C35  SING N N 83  
PDJ C34 H341 SING N N 84  
PDJ C34 H342 SING N N 85  
PDJ C35 C36  SING N N 86  
PDJ C35 H351 SING N N 87  
PDJ C35 H352 SING N N 88  
PDJ C36 C37  SING N N 89  
PDJ C36 H361 SING N N 90  
PDJ C36 H362 SING N N 91  
PDJ C37 C38  SING N N 92  
PDJ C37 H371 SING N N 93  
PDJ C37 H372 SING N N 94  
PDJ C38 C39  SING N N 95  
PDJ C38 H381 SING N N 96  
PDJ C38 H382 SING N N 97  
PDJ C39 C40  SING N N 98  
PDJ C39 H391 SING N N 99  
PDJ C39 H392 SING N N 100 
PDJ C40 C41  SING N N 101 
PDJ C40 H401 SING N N 102 
PDJ C40 H402 SING N N 103 
PDJ C41 C42  SING N N 104 
PDJ C41 H411 SING N N 105 
PDJ C41 H412 SING N N 106 
PDJ C42 C43  SING N N 107 
PDJ C42 H421 SING N N 108 
PDJ C42 H422 SING N N 109 
PDJ C43 C44  SING N N 110 
PDJ C43 H431 SING N N 111 
PDJ C43 H432 SING N N 112 
PDJ C44 C45  SING N N 113 
PDJ C44 H441 SING N N 114 
PDJ C44 H442 SING N N 115 
PDJ C45 C46  SING N N 116 
PDJ C45 H451 SING N N 117 
PDJ C45 H452 SING N N 118 
PDJ C46 O47  DOUB N N 119 
# 
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 
PDJ SMILES           ACDLabs              10.04 O=C(OC(CSCC(N)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC                                                                                                                                     
PDJ InChI            InChI                1.02b InChI=1/C38H75NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)43-32-36(34-45-33-35(39)31-40)44-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,40H,3-34,39H2,1-2H3/t35-,36-/m1/s1 
PDJ InChIKey         InChI                1.02b BRVXVNDGAKVNMP-LQFQNGICBF                                                                                                                                                                   
PDJ SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)CO)OC(=O)CCCCCCCCCCCCCCC                                                                                                                             
PDJ SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[CH](CSC[CH](N)CO)OC(=O)CCCCCCCCCCCCCCC                                                                                                                               
PDJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](CO)N)OC(=O)CCCCCCCCCCCCCCC                                                                                                                            
PDJ SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OCC(CSCC(CO)N)OC(=O)CCCCCCCCCCCCCCC                                                                                                                                     
# 
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 
PDJ "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-{[(2R)-2-amino-3-hydroxypropyl]sulfanyl}propane-1,2-diyl dihexadecanoate"         
PDJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3-[(2R)-2-amino-3-hydroxy-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate" 
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