data_PCJ
# 
_chem_comp.id                                    PCJ 
_chem_comp.name                                  "(2R)-3-{[(2S)-3-HYDROXY-2-(PALMITOYLAMINO)PROPYL]THIO}PROPANE-1,2-DIYL DIHEXADECANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C54 H105 N O6 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                        896.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PCJ 
_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        2Z7X 
_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 
PCJ CB   CB   C 0 1 N N N -14.346 -11.471 7.252  -1.714  -7.755  0.344  CB   PCJ 1   
PCJ SG   SG   S 0 1 N N N -15.885 -11.781 8.177  -0.974  -6.147  0.740  SG   PCJ 2   
PCJ C    C    C 0 1 N N N -12.588 -9.772  6.495  -3.782  -9.144  0.529  C    PCJ 3   
PCJ O    O    O 0 1 N N N -12.577 -9.436  5.320  -3.563  -9.548  -0.824 O    PCJ 4   
PCJ N    N    N 0 1 N N N -13.948 -9.357  8.515  -3.917  -6.777  -0.071 N    PCJ 5   
PCJ CA   CA   C 0 1 N N S -13.910 -9.998  7.225  -3.190  -7.751  0.747  CA   PCJ 6   
PCJ C1   C1   C 0 1 N N N -15.249 -12.310 9.758  0.746   -6.345  0.199  C1   PCJ 7   
PCJ C2   C2   C 0 1 N N R -16.261 -13.163 10.497 1.518   -5.052  0.469  C2   PCJ 8   
PCJ O2   O2   O 0 1 N N N -15.750 -13.565 11.757 0.903   -3.959  -0.262 O2   PCJ 9   
PCJ C3   C3   C 0 1 N N N -16.631 -14.383 9.655  2.969   -5.219  0.012  C3   PCJ 10  
PCJ O3   O3   O 0 1 N N N -17.096 -15.448 10.471 3.730   -4.037  0.376  O3   PCJ 11  
PCJ C11  C11  C 0 1 N N N -15.144 -30.902 8.754  21.965  3.978   -0.561 C11  PCJ 12  
PCJ C12  C12  C 0 1 N N N -15.579 -30.898 7.304  21.099  2.767   -0.911 C12  PCJ 13  
PCJ C13  C13  C 0 1 N N N -16.177 -29.578 6.830  19.668  3.006   -0.425 C13  PCJ 14  
PCJ C14  C14  C 0 1 N N N -17.479 -29.257 7.547  18.802  1.794   -0.775 C14  PCJ 15  
PCJ C15  C15  C 0 1 N N N -18.143 -27.996 6.995  17.371  2.033   -0.289 C15  PCJ 16  
PCJ C16  C16  C 0 1 N N N -17.387 -26.724 7.371  16.504  0.822   -0.640 C16  PCJ 17  
PCJ C17  C17  C 0 1 N N N -18.317 -25.509 7.341  15.073  1.061   -0.154 C17  PCJ 18  
PCJ C18  C18  C 0 1 N N N -17.624 -24.251 7.845  14.207  -0.151  -0.504 C18  PCJ 19  
PCJ C19  C19  C 0 1 N N N -18.616 -23.145 8.192  12.776  0.088   -0.018 C19  PCJ 20  
PCJ C20  C20  C 0 1 N N N -17.870 -21.926 8.696  11.909  -1.123  -0.368 C20  PCJ 21  
PCJ C21  C21  C 0 1 N N N -18.676 -21.115 9.691  10.478  -0.885  0.118  C21  PCJ 22  
PCJ C22  C22  C 0 1 N N N -19.446 -20.007 9.004  9.612   -2.096  -0.233 C22  PCJ 23  
PCJ C23  C23  C 0 1 N N N -20.043 -19.036 10.017 8.181   -1.857  0.254  C23  PCJ 24  
PCJ C24  C24  C 0 1 N N N -18.958 -18.286 10.770 7.315   -3.069  -0.097 C24  PCJ 25  
PCJ C25  C25  C 0 1 N N N -19.148 -16.772 10.677 5.884   -2.830  0.389  C25  PCJ 26  
PCJ C26  C26  C 0 1 N N N -18.061 -16.100 9.864  5.030   -4.023  0.044  C26  PCJ 27  
PCJ O28  O28  O 0 1 N N N -18.095 -16.199 8.639  5.517   -4.968  -0.532 O28  PCJ 28  
PCJ C31  C31  C 0 1 N N N -13.189 -28.633 11.578 -2.219  15.728  0.329  C31  PCJ 29  
PCJ C32  C32  C 0 1 N N N -13.506 -27.996 10.235 -1.595  14.526  1.042  C32  PCJ 30  
PCJ C33  C33  C 0 1 N N N -14.491 -26.836 10.304 -1.847  13.259  0.222  C33  PCJ 31  
PCJ C34  C34  C 0 1 N N N -13.925 -25.661 11.092 -1.223  12.058  0.934  C34  PCJ 32  
PCJ C35  C35  C 0 1 N N N -14.788 -24.420 10.921 -1.475  10.791  0.114  C35  PCJ 33  
PCJ C36  C36  C 0 1 N N N -14.258 -23.251 11.735 -0.851  9.590   0.827  C36  PCJ 34  
PCJ C37  C37  C 0 1 N N N -15.061 -21.982 11.479 -1.103  8.323   0.006  C37  PCJ 35  
PCJ C38  C38  C 0 1 N N N -14.729 -20.926 12.511 -0.479  7.121   0.719  C38  PCJ 36  
PCJ C39  C39  C 0 1 N N N -15.784 -19.842 12.569 -0.731  5.855   -0.101 C39  PCJ 37  
PCJ C40  C40  C 0 1 N N N -15.614 -19.002 13.813 -0.107  4.653   0.612  C40  PCJ 38  
PCJ C41  C41  C 0 1 N N N -15.897 -17.541 13.547 -0.359  3.386   -0.209 C41  PCJ 39  
PCJ C42  C42  C 0 1 N N N -16.817 -16.969 14.597 0.265   2.185   0.504  C42  PCJ 40  
PCJ C43  C43  C 0 1 N N N -17.053 -15.483 14.361 0.013   0.918   -0.317 C43  PCJ 41  
PCJ C44  C44  C 0 1 N N N -15.767 -14.684 14.525 0.637   -0.283  0.396  C44  PCJ 42  
PCJ C45  C45  C 0 1 N N N -15.997 -13.231 14.157 0.385   -1.550  -0.424 C45  PCJ 43  
PCJ C46  C46  C 0 1 N N N -16.479 -13.082 12.733 1.000   -2.734  0.278  C46  PCJ 44  
PCJ O47  O47  O 0 1 N N N -17.560 -12.519 12.523 1.579   -2.580  1.327  O47  PCJ 45  
PCJ C51  C51  C 0 1 N N N -15.119 4.906   15.031 -19.846 5.178   -1.163 C51  PCJ 46  
PCJ C52  C52  C 0 1 N N N -16.021 3.784   14.566 -19.087 4.161   -0.309 C52  PCJ 47  
PCJ C53  C53  C 0 1 N N N -16.462 3.910   13.127 -17.840 3.692   -1.061 C53  PCJ 48  
PCJ C54  C54  C 0 1 N N N -17.362 2.757   12.712 -17.081 2.675   -0.207 C54  PCJ 49  
PCJ C55  C55  C 0 1 N N N -16.648 1.418   12.773 -15.834 2.206   -0.959 C55  PCJ 50  
PCJ C56  C56  C 0 1 N N N -17.466 0.340   12.065 -15.074 1.189   -0.105 C56  PCJ 51  
PCJ C57  C57  C 0 1 N N N -16.829 -1.029  12.210 -13.828 0.720   -0.857 C57  PCJ 52  
PCJ C58  C58  C 0 1 N N N -17.687 -2.086  11.537 -13.068 -0.296  -0.003 C58  PCJ 53  
PCJ C59  C59  C 0 1 N N N -17.267 -3.501  11.934 -11.821 -0.765  -0.756 C59  PCJ 54  
PCJ C60  C60  C 0 1 N N N -17.962 -4.540  11.075 -11.062 -1.782  0.099  C60  PCJ 55  
PCJ C61  C61  C 0 1 N N N -17.591 -4.361  9.600  -9.815  -2.251  -0.654 C61  PCJ 56  
PCJ C62  C62  C 0 1 N N N -18.096 -5.522  8.752  -9.056  -3.268  0.201  C62  PCJ 57  
PCJ C63  C63  C 0 1 N N N -17.096 -6.663  8.738  -7.809  -3.737  -0.552 C63  PCJ 58  
PCJ C64  C64  C 0 1 N N N -15.881 -6.268  7.946  -7.050  -4.754  0.303  C64  PCJ 59  
PCJ C65  C65  C 0 1 N N N -15.080 -7.476  7.530  -5.803  -5.222  -0.450 C65  PCJ 60  
PCJ C66  C66  C 0 1 N N N -14.449 -8.144  8.701  -5.055  -6.224  0.392  C66  PCJ 61  
PCJ O67  O67  O 0 1 N N N -14.447 -7.594  9.790  -5.478  -6.533  1.486  O67  PCJ 62  
PCJ H511 1H51 H 0 0 N N N -14.900 4.781   16.102 -20.142 4.713   -2.103 H511 PCJ 63  
PCJ H512 2H51 H 0 0 N N N -14.179 4.882   14.460 -20.734 5.511   -0.627 H512 PCJ 64  
PCJ H513 3H51 H 0 0 N N N -15.622 5.871   14.870 -19.202 6.033   -1.368 H513 PCJ 65  
PCJ H521 1H52 H 0 0 N N N -15.469 2.838   14.671 -18.790 4.626   0.632  H521 PCJ 66  
PCJ H522 2H52 H 0 0 N N N -16.929 3.823   15.186 -19.731 3.305   -0.104 H522 PCJ 67  
PCJ H531 1H53 H 0 0 N N N -17.017 4.852   13.009 -18.136 3.227   -2.001 H531 PCJ 68  
PCJ H532 2H53 H 0 0 N N N -15.566 3.894   12.490 -17.196 4.547   -1.266 H532 PCJ 69  
PCJ H541 1H54 H 0 0 N N N -18.225 2.724   13.393 -16.784 3.140   0.734  H541 PCJ 70  
PCJ H542 2H54 H 0 0 N N N -17.672 2.928   11.670 -17.725 1.820   -0.002 H542 PCJ 71  
PCJ H551 1H55 H 0 0 N N N -15.669 1.509   12.279 -16.130 1.741   -1.900 H551 PCJ 72  
PCJ H552 2H55 H 0 0 N N N -16.520 1.132   13.827 -15.190 3.062   -1.164 H552 PCJ 73  
PCJ H561 1H56 H 0 0 N N N -18.472 0.311   12.508 -14.778 1.654   0.836  H561 PCJ 74  
PCJ H562 2H56 H 0 0 N N N -17.511 0.588   10.994 -15.718 0.334   0.100  H562 PCJ 75  
PCJ H571 1H57 H 0 0 N N N -15.835 -1.017  11.739 -14.124 0.256   -1.798 H571 PCJ 76  
PCJ H572 2H57 H 0 0 N N N -16.739 -1.270  13.280 -13.184 1.576   -1.062 H572 PCJ 77  
PCJ H581 1H58 H 0 0 N N N -18.734 -1.933  11.837 -12.772 0.168   0.937  H581 PCJ 78  
PCJ H582 2H58 H 0 0 N N N -17.562 -1.985  10.449 -13.712 -1.152  0.202  H582 PCJ 79  
PCJ H591 1H59 H 0 0 N N N -16.179 -3.600  11.803 -12.118 -1.230  -1.696 H591 PCJ 80  
PCJ H592 2H59 H 0 0 N N N -17.551 -3.668  12.983 -11.177 0.090   -0.960 H592 PCJ 81  
PCJ H601 1H60 H 0 0 N N N -17.652 -5.543  11.404 -10.766 -1.317  1.039  H601 PCJ 82  
PCJ H602 2H60 H 0 0 N N N -19.050 -4.418  11.183 -11.706 -2.638  0.304  H602 PCJ 83  
PCJ H611 1H61 H 0 0 N N N -18.044 -3.429  9.231  -10.112 -2.716  -1.594 H611 PCJ 84  
PCJ H612 2H61 H 0 0 N N N -16.494 -4.326  9.521  -9.171  -1.396  -0.858 H612 PCJ 85  
PCJ H621 1H62 H 0 0 N N N -19.046 -5.885  9.172  -8.759  -2.803  1.141  H621 PCJ 86  
PCJ H622 2H62 H 0 0 N N N -18.237 -5.167  7.720  -9.700  -4.123  0.406  H622 PCJ 87  
PCJ H631 1H63 H 0 0 N N N -16.797 -6.898  9.770  -8.106  -4.202  -1.492 H631 PCJ 88  
PCJ H632 2H63 H 0 0 N N N -17.560 -7.546  8.274  -7.165  -2.881  -0.756 H632 PCJ 89  
PCJ H641 1H64 H 0 0 N N N -16.205 -5.728  7.044  -6.753  -4.289  1.243  H641 PCJ 90  
PCJ H642 2H64 H 0 0 N N N -15.246 -5.631  8.579  -7.694  -5.609  0.508  H642 PCJ 91  
PCJ H651 1H65 H 0 0 N N N -15.751 -8.192  7.033  -6.099  -5.687  -1.390 H651 PCJ 92  
PCJ H652 2H65 H 0 0 N N N -14.282 -7.144  6.850  -5.159  -4.367  -0.654 H652 PCJ 93  
PCJ HN   HN   H 0 1 N N N -13.580 -9.849  9.304  -3.579  -6.530  -0.946 HN   PCJ 94  
PCJ HA   HA   H 0 1 N N N -14.679 -9.492  6.623  -3.278  -7.479  1.799  HA   PCJ 95  
PCJ H1   1H   H 0 1 N N N -12.073 -8.969  7.044  -4.853  -9.120  0.731  H1   PCJ 96  
PCJ H2A  2H   H 0 1 N N N -12.133 -10.773 6.477  -3.301  -9.853  1.202  H2A  PCJ 97  
PCJ HO   HO   H 0 1 N N N -12.574 -8.488  5.261  -3.913  -10.425 -1.035 HO   PCJ 98  
PCJ HB1  1HB  H 0 1 N N N -14.505 -11.795 6.213  -1.630  -7.939  -0.727 HB1  PCJ 99  
PCJ HB2  2HB  H 0 1 N N N -13.549 -12.029 7.765  -1.190  -8.541  0.889  HB2  PCJ 100 
PCJ H11  1H1  H 0 1 N N N -14.336 -12.901 9.595  1.208   -7.166  0.748  H11  PCJ 101 
PCJ H12  2H1  H 0 1 N N N -15.034 -11.418 10.365 0.768   -6.564  -0.869 H12  PCJ 102 
PCJ H2   H2   H 0 1 N N N -17.167 -12.564 10.670 1.497   -4.833  1.537  H2   PCJ 103 
PCJ H31  1H3  H 0 1 N N N -17.427 -14.101 8.950  3.404   -6.094  0.495  H31  PCJ 104 
PCJ H32  2H3  H 0 1 N N N -15.733 -14.721 9.117  2.996   -5.350  -1.069 H32  PCJ 105 
PCJ H251 1H25 H 0 0 N N N -20.117 -16.571 10.197 5.886   -2.686  1.469  H251 PCJ 106 
PCJ H252 2H25 H 0 0 N N N -19.104 -16.365 11.698 5.479   -1.941  -0.095 H252 PCJ 107 
PCJ H241 1H24 H 0 0 N N N -18.994 -18.582 11.829 7.312   -3.213  -1.177 H241 PCJ 108 
PCJ H242 2H24 H 0 0 N N N -17.988 -18.539 10.318 7.719   -3.957  0.387  H242 PCJ 109 
PCJ H231 1H23 H 0 0 N N N -20.673 -18.309 9.484  8.184   -1.713  1.334  H231 PCJ 110 
PCJ H232 2H23 H 0 0 N N N -20.636 -19.612 10.743 7.776   -0.969  -0.231 H232 PCJ 111 
PCJ H221 1H22 H 0 0 N N N -18.761 -19.455 8.343  9.609   -2.241  -1.313 H221 PCJ 112 
PCJ H222 2H22 H 0 0 N N N -20.268 -20.459 8.429  10.017  -2.985  0.252  H222 PCJ 113 
PCJ H211 1H21 H 0 0 N N N -19.389 -21.782 10.198 10.481  -0.740  1.198  H211 PCJ 114 
PCJ H212 2H21 H 0 0 N N N -17.981 -20.660 10.412 10.074  0.004   -0.367 H212 PCJ 115 
PCJ H201 1H20 H 0 0 N N N -16.947 -22.264 9.190  11.907  -1.268  -1.449 H201 PCJ 116 
PCJ H202 2H20 H 0 0 N N N -17.663 -21.280 7.830  12.314  -2.012  0.116  H202 PCJ 117 
PCJ H191 1H19 H 0 0 N N N -19.191 -22.875 7.294  12.778  0.232   1.062  H191 PCJ 118 
PCJ H192 2H19 H 0 0 N N N -19.299 -23.503 8.976  12.371  0.976   -0.502 H192 PCJ 119 
PCJ H181 1H18 H 0 0 N N N -17.052 -24.505 8.750  14.204  -0.295  -1.584 H181 PCJ 120 
PCJ H182 2H18 H 0 0 N N N -16.970 -23.880 7.042  14.611  -1.039  -0.020 H182 PCJ 121 
PCJ H171 1H17 H 0 0 N N N -18.642 -25.340 6.304  15.076  1.205   0.927  H171 PCJ 122 
PCJ H172 2H17 H 0 0 N N N -19.172 -25.716 8.001  14.668  1.949   -0.638 H172 PCJ 123 
PCJ H161 1H16 H 0 0 N N N -16.978 -26.837 8.386  16.501  0.677   -1.720 H161 PCJ 124 
PCJ H162 2H16 H 0 0 N N N -16.577 -26.567 6.643  16.909  -0.067  -0.155 H162 PCJ 125 
PCJ H151 1H15 H 0 0 N N N -18.175 -28.071 5.898  17.373  2.178   0.791  H151 PCJ 126 
PCJ H152 2H15 H 0 0 N N N -19.151 -27.929 7.431  16.966  2.922   -0.774 H152 PCJ 127 
PCJ H141 1H14 H 0 0 N N N -18.170 -30.103 7.416  18.799  1.650   -1.856 H141 PCJ 128 
PCJ H142 2H14 H 0 0 N N N -17.249 -29.084 8.609  19.206  0.906   -0.291 H142 PCJ 129 
PCJ H131 1H13 H 0 0 N N N -15.456 -28.772 7.031  19.670  3.150   0.655  H131 PCJ 130 
PCJ H132 2H13 H 0 0 N N N -16.390 -29.665 5.754  19.263  3.894   -0.910 H132 PCJ 131 
PCJ H121 1H12 H 0 0 N N N -14.694 -31.109 6.686  21.096  2.623   -1.992 H121 PCJ 132 
PCJ H122 2H12 H 0 0 N N N -16.370 -31.657 7.208  21.504  1.878   -0.427 H122 PCJ 133 
PCJ H111 1H11 H 0 0 N N N -14.045 -30.903 8.808  22.985  3.808   -0.907 H111 PCJ 134 
PCJ H112 2H11 H 0 0 N N N -15.535 -30.005 9.256  21.560  4.867   -1.045 H112 PCJ 135 
PCJ H113 3H11 H 0 0 N N N -15.536 -31.801 9.252  21.968  4.123   0.520  H113 PCJ 136 
PCJ H451 1H45 H 0 0 N N N -16.758 -12.812 14.832 -0.688  -1.707  -0.530 H451 PCJ 137 
PCJ H452 2H45 H 0 0 N N N -15.040 -12.697 14.253 0.835   -1.439  -1.411 H452 PCJ 138 
PCJ H441 1H44 H 0 0 N N N -15.436 -14.743 15.572 1.710   -0.126  0.502  H441 PCJ 139 
PCJ H442 2H44 H 0 0 N N N -14.998 -15.104 13.860 0.187   -0.394  1.383  H442 PCJ 140 
PCJ H431 1H43 H 0 0 N N N -17.431 -15.341 13.338 -1.060  0.761   -0.422 H431 PCJ 141 
PCJ H432 2H43 H 0 0 N N N -17.782 -15.125 15.103 0.463   1.029   -1.303 H432 PCJ 142 
PCJ H421 1H42 H 0 0 N N N -17.781 -17.496 14.554 1.338   2.342   0.610  H421 PCJ 143 
PCJ H422 2H42 H 0 0 N N N -16.349 -17.099 15.584 -0.185  2.074   1.491  H422 PCJ 144 
PCJ H411 1H41 H 0 0 N N N -14.948 -16.985 13.561 -1.432  3.229   -0.315 H411 PCJ 145 
PCJ H412 2H41 H 0 0 N N N -16.385 -17.451 12.565 0.091   3.497   -1.195 H412 PCJ 146 
PCJ H401 1H40 H 0 0 N N N -16.314 -19.363 14.581 0.966   4.810   0.717  H401 PCJ 147 
PCJ H402 2H40 H 0 0 N N N -14.571 -19.094 14.149 -0.557  4.542   1.598  H402 PCJ 148 
PCJ H391 1H39 H 0 0 N N N -15.687 -19.197 11.683 -1.804  5.697   -0.207 H391 PCJ 149 
PCJ H392 2H39 H 0 0 N N N -16.778 -20.314 12.591 -0.281  5.965   -1.088 H392 PCJ 150 
PCJ H381 1H38 H 0 0 N N N -14.663 -21.407 13.498 0.594   7.279   0.825  H381 PCJ 151 
PCJ H382 2H38 H 0 0 N N N -13.774 -20.459 12.228 -0.929  7.010   1.706  H382 PCJ 152 
PCJ H371 1H37 H 0 0 N N N -14.817 -21.597 10.478 -2.176  8.166   -0.099 H371 PCJ 153 
PCJ H372 2H37 H 0 0 N N N -16.133 -22.220 11.545 -0.653  8.434   -0.980 H372 PCJ 154 
PCJ H361 1H36 H 0 0 N N N -14.326 -23.504 12.803 0.222   9.747   0.933  H361 PCJ 155 
PCJ H362 2H36 H 0 0 N N N -13.215 -23.067 11.437 -1.301  9.479   1.814  H362 PCJ 156 
PCJ H351 1H35 H 0 0 N N N -14.793 -24.137 9.858  -2.548  10.634  0.008  H351 PCJ 157 
PCJ H352 2H35 H 0 0 N N N -15.803 -24.655 11.275 -1.025  10.902  -0.873 H352 PCJ 158 
PCJ H341 1H34 H 0 0 N N N -13.893 -25.929 12.158 -0.150  12.215  1.040  H341 PCJ 159 
PCJ H342 2H34 H 0 0 N N N -12.916 -25.440 10.715 -1.673  11.947  1.921  H342 PCJ 160 
PCJ H331 1H33 H 0 0 N N N -14.713 -26.500 9.280  -2.921  13.102  0.116  H331 PCJ 161 
PCJ H332 2H33 H 0 0 N N N -15.400 -27.187 10.815 -1.397  13.370  -0.765 H332 PCJ 162 
PCJ H321 1H32 H 0 0 N N N -12.565 -27.614 9.812  -0.522  14.683  1.148  H321 PCJ 163 
PCJ H322 2H32 H 0 0 N N N -13.978 -28.775 9.619  -2.045  14.415  2.029  H322 PCJ 164 
PCJ H311 1H31 H 0 0 N N N -13.112 -29.724 11.458 -2.040  16.630  0.914  H311 PCJ 165 
PCJ H312 2H31 H 0 0 N N N -12.234 -28.238 11.955 -1.769  15.839  -0.657 H312 PCJ 166 
PCJ H313 3H31 H 0 0 N N N -13.991 -28.398 12.293 -3.293  15.571  0.224  H313 PCJ 167 
# 
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 
PCJ CB  CA   SING N N 1   
PCJ CB  SG   SING N N 2   
PCJ CB  HB1  SING N N 3   
PCJ CB  HB2  SING N N 4   
PCJ SG  C1   SING N N 5   
PCJ C   CA   SING N N 6   
PCJ C   O    SING N N 7   
PCJ C   H1   SING N N 8   
PCJ C   H2A  SING N N 9   
PCJ O   HO   SING N N 10  
PCJ N   C66  SING N N 11  
PCJ N   CA   SING N N 12  
PCJ N   HN   SING N N 13  
PCJ CA  HA   SING N N 14  
PCJ C1  C2   SING N N 15  
PCJ C1  H11  SING N N 16  
PCJ C1  H12  SING N N 17  
PCJ C2  C3   SING N N 18  
PCJ C2  O2   SING N N 19  
PCJ C2  H2   SING N N 20  
PCJ O2  C46  SING N N 21  
PCJ C3  O3   SING N N 22  
PCJ C3  H31  SING N N 23  
PCJ C3  H32  SING N N 24  
PCJ O3  C26  SING N N 25  
PCJ C11 C12  SING N N 26  
PCJ C11 H111 SING N N 27  
PCJ C11 H112 SING N N 28  
PCJ C11 H113 SING N N 29  
PCJ C12 C13  SING N N 30  
PCJ C12 H121 SING N N 31  
PCJ C12 H122 SING N N 32  
PCJ C13 C14  SING N N 33  
PCJ C13 H131 SING N N 34  
PCJ C13 H132 SING N N 35  
PCJ C14 C15  SING N N 36  
PCJ C14 H141 SING N N 37  
PCJ C14 H142 SING N N 38  
PCJ C15 C16  SING N N 39  
PCJ C15 H151 SING N N 40  
PCJ C15 H152 SING N N 41  
PCJ C16 C17  SING N N 42  
PCJ C16 H161 SING N N 43  
PCJ C16 H162 SING N N 44  
PCJ C17 C18  SING N N 45  
PCJ C17 H171 SING N N 46  
PCJ C17 H172 SING N N 47  
PCJ C18 C19  SING N N 48  
PCJ C18 H181 SING N N 49  
PCJ C18 H182 SING N N 50  
PCJ C19 C20  SING N N 51  
PCJ C19 H191 SING N N 52  
PCJ C19 H192 SING N N 53  
PCJ C20 C21  SING N N 54  
PCJ C20 H201 SING N N 55  
PCJ C20 H202 SING N N 56  
PCJ C21 C22  SING N N 57  
PCJ C21 H211 SING N N 58  
PCJ C21 H212 SING N N 59  
PCJ C22 C23  SING N N 60  
PCJ C22 H221 SING N N 61  
PCJ C22 H222 SING N N 62  
PCJ C23 C24  SING N N 63  
PCJ C23 H231 SING N N 64  
PCJ C23 H232 SING N N 65  
PCJ C24 C25  SING N N 66  
PCJ C24 H241 SING N N 67  
PCJ C24 H242 SING N N 68  
PCJ C25 C26  SING N N 69  
PCJ C25 H251 SING N N 70  
PCJ C25 H252 SING N N 71  
PCJ C26 O28  DOUB N N 72  
PCJ C31 C32  SING N N 73  
PCJ C31 H311 SING N N 74  
PCJ C31 H312 SING N N 75  
PCJ C31 H313 SING N N 76  
PCJ C32 C33  SING N N 77  
PCJ C32 H321 SING N N 78  
PCJ C32 H322 SING N N 79  
PCJ C33 C34  SING N N 80  
PCJ C33 H331 SING N N 81  
PCJ C33 H332 SING N N 82  
PCJ C34 C35  SING N N 83  
PCJ C34 H341 SING N N 84  
PCJ C34 H342 SING N N 85  
PCJ C35 C36  SING N N 86  
PCJ C35 H351 SING N N 87  
PCJ C35 H352 SING N N 88  
PCJ C36 C37  SING N N 89  
PCJ C36 H361 SING N N 90  
PCJ C36 H362 SING N N 91  
PCJ C37 C38  SING N N 92  
PCJ C37 H371 SING N N 93  
PCJ C37 H372 SING N N 94  
PCJ C38 C39  SING N N 95  
PCJ C38 H381 SING N N 96  
PCJ C38 H382 SING N N 97  
PCJ C39 C40  SING N N 98  
PCJ C39 H391 SING N N 99  
PCJ C39 H392 SING N N 100 
PCJ C40 C41  SING N N 101 
PCJ C40 H401 SING N N 102 
PCJ C40 H402 SING N N 103 
PCJ C41 C42  SING N N 104 
PCJ C41 H411 SING N N 105 
PCJ C41 H412 SING N N 106 
PCJ C42 C43  SING N N 107 
PCJ C42 H421 SING N N 108 
PCJ C42 H422 SING N N 109 
PCJ C43 C44  SING N N 110 
PCJ C43 H431 SING N N 111 
PCJ C43 H432 SING N N 112 
PCJ C44 C45  SING N N 113 
PCJ C44 H441 SING N N 114 
PCJ C44 H442 SING N N 115 
PCJ C45 C46  SING N N 116 
PCJ C45 H451 SING N N 117 
PCJ C45 H452 SING N N 118 
PCJ C46 O47  DOUB N N 119 
PCJ C51 C52  SING N N 120 
PCJ C51 H511 SING N N 121 
PCJ C51 H512 SING N N 122 
PCJ C51 H513 SING N N 123 
PCJ C52 C53  SING N N 124 
PCJ C52 H521 SING N N 125 
PCJ C52 H522 SING N N 126 
PCJ C53 C54  SING N N 127 
PCJ C53 H531 SING N N 128 
PCJ C53 H532 SING N N 129 
PCJ C54 C55  SING N N 130 
PCJ C54 H541 SING N N 131 
PCJ C54 H542 SING N N 132 
PCJ C55 C56  SING N N 133 
PCJ C55 H551 SING N N 134 
PCJ C55 H552 SING N N 135 
PCJ C56 C57  SING N N 136 
PCJ C56 H561 SING N N 137 
PCJ C56 H562 SING N N 138 
PCJ C57 C58  SING N N 139 
PCJ C57 H571 SING N N 140 
PCJ C57 H572 SING N N 141 
PCJ C58 C59  SING N N 142 
PCJ C58 H581 SING N N 143 
PCJ C58 H582 SING N N 144 
PCJ C59 C60  SING N N 145 
PCJ C59 H591 SING N N 146 
PCJ C59 H592 SING N N 147 
PCJ C60 C61  SING N N 148 
PCJ C60 H601 SING N N 149 
PCJ C60 H602 SING N N 150 
PCJ C61 C62  SING N N 151 
PCJ C61 H611 SING N N 152 
PCJ C61 H612 SING N N 153 
PCJ C62 C63  SING N N 154 
PCJ C62 H621 SING N N 155 
PCJ C62 H622 SING N N 156 
PCJ C63 C64  SING N N 157 
PCJ C63 H631 SING N N 158 
PCJ C63 H632 SING N N 159 
PCJ C64 C65  SING N N 160 
PCJ C64 H641 SING N N 161 
PCJ C64 H642 SING N N 162 
PCJ C65 C66  SING N N 163 
PCJ C65 H651 SING N N 164 
PCJ C65 H652 SING N N 165 
PCJ C66 O67  DOUB N N 166 
# 
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 
PCJ SMILES           ACDLabs              10.04 O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCCC)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC 
PCJ InChI            InChI                1.02b 
InChI=1/C54H105NO6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(57)55-50(46-56)48-62-49-51(61-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-60-53(58)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-51,56H,4-49H2,1-3H3,(H,55,57)/t50-,51+/m0/s1/f/h55H 
PCJ InChIKey         InChI                1.02b GBQDHEZHWNJSLG-PYYUEHSADQ 
PCJ SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC 
PCJ SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)N[CH](CO)CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC 
PCJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC 
PCJ SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)NC(CO)CSCC(COC(=O)CCCCCCCCCCCCCCC)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 
PCJ "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-{[(2S)-2-(hexadecanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl dihexadecanoate"         
PCJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3-[(2S)-2-(hexadecanoylamino)-3-hydroxy-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate" 
# 
