data_PC2
# 
_chem_comp.id                                    PC2 
_chem_comp.name                                  DI-STEAROYL-3-SN-PHOSPHATIDYLCHOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H89 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-08-31 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      PC2 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        791.153 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PC2 
_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        1EWF 
_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 
PC2 C1   C1   C 0 1 N N N 121.235 32.739 19.104 0.863   4.538  1.099  C1   PC2 1   
PC2 C2   C2   C 0 1 N N R 120.356 31.500 18.816 1.161   3.678  2.329  C2   PC2 2   
PC2 C3   C3   C 0 1 N N N 119.568 31.650 17.503 -0.154  3.273  2.999  C3   PC2 3   
PC2 C4   C4   C 0 1 N N N 121.205 33.400 23.182 -1.676  5.061  -3.032 C4   PC2 4   
PC2 C5   C5   C 0 1 N N N 120.728 33.401 24.674 -2.720  4.477  -3.986 C5   PC2 5   
PC2 C6   C6   C 0 1 N N N 122.072 35.346 25.394 -4.385  5.620  -2.691 C6   PC2 6   
PC2 C7   C7   C 0 1 N N N 120.292 34.461 26.780 -5.035  3.896  -4.228 C7   PC2 7   
PC2 C8   C8   C 0 1 N N N 119.736 35.662 24.847 -3.860  3.328  -2.216 C8   PC2 8   
PC2 C11  C11  C 0 1 N N N 117.221 32.516 17.064 -2.223  2.174  2.392  C11  PC2 9   
PC2 C12  C12  C 0 1 N N N 117.198 31.721 15.738 -3.112  1.493  1.384  C12  PC2 10  
PC2 C13  C13  C 0 1 N N N 116.145 32.257 14.732 -4.427  1.088  2.054  C13  PC2 11  
PC2 C14  C14  C 0 1 N N N 114.692 31.939 15.150 -5.329  0.397  1.030  C14  PC2 12  
PC2 C15  C15  C 0 1 N N N 113.654 33.001 14.715 -6.644  -0.007 1.699  C15  PC2 13  
PC2 C16  C16  C 0 1 N N N 113.310 32.887 13.223 -7.547  -0.699 0.675  C16  PC2 14  
PC2 C17  C17  C 0 1 N N N 111.846 32.603 12.954 -8.861  -1.103 1.345  C17  PC2 15  
PC2 C18  C18  C 0 1 N N N 111.601 31.175 12.380 -9.764  -1.794 0.321  C18  PC2 16  
PC2 C19  C19  C 0 1 N N N 111.123 30.137 13.434 -11.079 -2.199 0.991  C19  PC2 17  
PC2 C20  C20  C 0 1 N N N 110.150 30.714 14.459 -11.981 -2.890 -0.033 C20  PC2 18  
PC2 C21  C21  C 0 1 N N N 109.035 29.767 14.797 -13.296 -3.295 0.637  C21  PC2 19  
PC2 C22  C22  C 0 1 N N N 107.689 30.368 14.417 -14.198 -3.986 -0.387 C22  PC2 20  
PC2 C23  C23  C 0 1 N N N 107.108 31.182 15.547 -15.513 -4.391 0.283  C23  PC2 21  
PC2 C24  C24  C 0 1 N N N 105.810 30.574 16.064 -16.416 -5.082 -0.741 C24  PC2 22  
PC2 C25  C25  C 0 1 N N N 104.734 31.630 16.244 -17.730 -5.486 -0.072 C25  PC2 23  
PC2 C26  C26  C 0 1 N N N 103.447 30.995 16.691 -18.633 -6.178 -1.096 C26  PC2 24  
PC2 C27  C27  C 0 1 N N N 102.382 32.024 16.975 -19.948 -6.582 -0.426 C27  PC2 25  
PC2 C28  C28  C 0 1 N N N 101.409 32.282 15.810 -20.850 -7.274 -1.450 C28  PC2 26  
PC2 C31  C31  C 0 1 N N N 122.265 29.713 18.256 3.225   2.496  1.883  C31  PC2 27  
PC2 C32  C32  C 0 1 N N N 122.719 30.430 16.985 3.976   1.259  1.461  C32  PC2 28  
PC2 C33  C33  C 0 1 N N N 123.655 29.529 16.141 5.480   1.536  1.502  C33  PC2 29  
PC2 C34  C34  C 0 1 N N N 123.082 29.292 14.754 6.242   0.280  1.073  C34  PC2 30  
PC2 C35  C35  C 0 1 N N N 122.913 27.816 14.408 7.746   0.557  1.114  C35  PC2 31  
PC2 C36  C36  C 0 1 N N N 122.541 27.627 12.919 8.507   -0.699 0.686  C36  PC2 32  
PC2 C37  C37  C 0 1 N N N 121.192 28.221 12.542 10.012  -0.422 0.727  C37  PC2 33  
PC2 C38  C38  C 0 1 N N N 120.055 27.326 12.945 10.773  -1.678 0.299  C38  PC2 34  
PC2 C39  C39  C 0 1 N N N 118.752 27.801 12.328 12.278  -1.401 0.340  C39  PC2 35  
PC2 C40  C40  C 0 1 N N N 117.543 27.464 13.200 13.039  -2.657 -0.088 C40  PC2 36  
PC2 C41  C41  C 0 1 N N N 116.897 26.131 12.833 14.543  -2.380 -0.047 C41  PC2 37  
PC2 C42  C42  C 0 1 N N N 115.389 26.197 12.994 15.305  -3.636 -0.476 C42  PC2 38  
PC2 C43  C43  C 0 1 N N N 114.873 25.007 13.766 16.809  -3.359 -0.435 C43  PC2 39  
PC2 C44  C44  C 0 1 N N N 113.548 25.320 14.416 17.571  -4.615 -0.863 C44  PC2 40  
PC2 C45  C45  C 0 1 N N N 112.964 24.126 15.143 19.075  -4.338 -0.822 C45  PC2 41  
PC2 C46  C46  C 0 1 N N N 111.467 24.303 15.304 19.837  -5.593 -1.250 C46  PC2 42  
PC2 C47  C47  C 0 1 N N N 110.972 23.732 16.607 21.341  -5.317 -1.209 C47  PC2 43  
PC2 C48  C48  C 0 1 N N N 109.552 24.190 16.938 22.103  -6.572 -1.637 C48  PC2 44  
PC2 N    N    N 1 1 N N N 120.725 34.725 25.400 -4.000  4.330  -3.280 N    PC2 45  
PC2 O2   O2   O 0 1 N N N 121.109 30.228 19.074 1.884   2.486  1.922  O2   PC2 46  
PC2 O3   O3   O 0 1 N N N 118.448 32.480 17.912 -1.010  2.617  2.027  O3   PC2 47  
PC2 O11  O11  O 0 1 N N N 116.229 33.216 17.411 -2.602  2.320  3.530  O11  PC2 48  
PC2 O31  O31  O 0 1 N N N 122.842 28.650 18.589 3.832   3.496  2.185  O31  PC2 49  
PC2 O1P  O1P  O 0 1 N N N 123.027 34.657 20.963 -0.792  6.105  -0.565 O1P  PC2 50  
PC2 O2P  O2P  O 0 1 N N N 120.836 35.518 20.050 1.077   5.000  -1.853 O2P  PC2 51  
PC2 O3P  O3P  O 0 1 N N N 121.125 33.001 20.535 -0.026  3.835  0.230  O3P  PC2 52  
PC2 O4P  O4P  O 0 1 N N N 121.011 34.654 22.447 -1.395  4.116  -1.997 O4P  PC2 53  
PC2 P    P    P 0 1 N N S 121.502 34.465 20.981 -0.295  4.793  -1.036 P    PC2 54  
PC2 H12  2H1  H 0 1 N N N 122.288 32.623 18.755 1.793   4.752  0.572  H12  PC2 55  
PC2 H11  1H1  H 0 1 N N N 120.975 33.620 18.472 0.400   5.473  1.413  H11  PC2 56  
PC2 H2   H2   H 0 1 N N N 119.523 31.423 19.554 1.767   4.248  3.033  H2   PC2 57  
PC2 H32  2H3  H 0 1 N N N 120.157 32.044 16.642 0.053   2.589  3.821  H32  PC2 58  
PC2 H31  1H3  H 0 1 N N N 119.287 30.690 17.009 -0.654  4.162  3.383  H31  PC2 59  
PC2 H42  2H4  H 0 1 N N N 122.274 33.089 23.126 -0.761  5.278  -3.584 H42  PC2 60  
PC2 H41  1H4  H 0 1 N N N 120.723 32.559 22.630 -2.061  5.980  -2.591 H41  PC2 61  
PC2 H52  2H5  H 0 1 N N N 119.714 32.941 24.738 -2.385  3.502  -4.338 H52  PC2 62  
PC2 H51  1H5  H 0 1 N N N 121.328 32.662 25.254 -2.849  5.146  -4.837 H51  PC2 63  
PC2 H63  3H6  H 0 1 N N N 122.069 36.323 25.930 -3.617  5.942  -1.988 H63  PC2 64  
PC2 H62  2H6  H 0 1 N N N 122.843 34.654 25.806 -5.335  5.511  -2.167 H62  PC2 65  
PC2 H61  1H6  H 0 1 N N N 122.470 35.448 24.357 -4.489  6.364  -3.481 H61  PC2 66  
PC2 H73  3H7  H 0 1 N N N 120.289 35.438 27.316 -5.139  4.640  -5.018 H73  PC2 67  
PC2 H72  2H7  H 0 1 N N N 119.313 33.928 26.837 -5.985  3.787  -3.704 H72  PC2 68  
PC2 H71  1H7  H 0 1 N N N 120.907 33.683 27.290 -4.749  2.940  -4.665 H71  PC2 69  
PC2 H83  3H8  H 0 1 N N N 119.733 36.639 25.383 -3.390  2.432  -2.620 H83  PC2 70  
PC2 H82  2H8  H 0 1 N N N 119.884 35.804 23.751 -4.845  3.076  -1.822 H82  PC2 71  
PC2 H81  1H8  H 0 1 N N N 118.717 35.209 24.831 -3.241  3.733  -1.415 H81  PC2 72  
PC2 H122 2H12 H 0 0 N N N 118.211 31.688 15.274 -3.319  2.177  0.561  H122 PC2 73  
PC2 H121 1H12 H 0 0 N N N 117.050 30.632 15.928 -2.612  0.604  1.000  H121 PC2 74  
PC2 H132 2H13 H 0 0 N N N 116.279 33.350 14.560 -4.220  0.404  2.876  H132 PC2 75  
PC2 H131 1H13 H 0 0 N N N 116.353 31.884 13.702 -4.928  1.977  2.438  H131 PC2 76  
PC2 H142 2H14 H 0 0 N N N 114.393 30.929 14.781 -5.536  1.082  0.207  H142 PC2 77  
PC2 H141 1H14 H 0 0 N N N 114.633 31.765 16.249 -4.829  -0.492 0.645  H141 PC2 78  
PC2 H152 2H15 H 0 0 N N N 112.736 32.954 15.347 -6.437  -0.692 2.522  H152 PC2 79  
PC2 H151 1H15 H 0 0 N N N 113.993 34.030 14.975 -7.145  0.881  2.084  H151 PC2 80  
PC2 H162 2H16 H 0 0 N N N 113.641 33.798 12.672 -7.754  -0.014 -0.147 H162 PC2 81  
PC2 H161 1H16 H 0 0 N N N 113.955 32.124 12.727 -7.046  -1.587 0.291  H161 PC2 82  
PC2 H172 2H17 H 0 0 N N N 111.231 32.776 13.868 -8.655  -1.788 2.168  H172 PC2 83  
PC2 H171 1H17 H 0 0 N N N 111.404 33.381 12.288 -9.362  -0.214 1.729  H171 PC2 84  
PC2 H182 2H18 H 0 0 N N N 110.889 31.216 11.522 -9.971  -1.110 -0.501 H182 PC2 85  
PC2 H181 1H18 H 0 0 N N N 112.511 30.805 11.853 -9.263  -2.683 -0.063 H181 PC2 86  
PC2 H192 2H19 H 0 0 N N N 110.685 29.240 12.935 -10.872 -2.884 1.814  H192 PC2 87  
PC2 H191 1H19 H 0 0 N N N 111.993 29.660 13.941 -11.579 -1.310 1.375  H191 PC2 88  
PC2 H202 2H20 H 0 0 N N N 110.687 31.043 15.378 -12.188 -2.206 -0.856 H202 PC2 89  
PC2 H201 1H20 H 0 0 N N N 109.750 31.698 14.120 -11.481 -3.779 -0.417 H201 PC2 90  
PC2 H212 2H21 H 0 0 N N N 109.187 28.765 14.331 -13.089 -3.979 1.459  H212 PC2 91  
PC2 H211 1H21 H 0 0 N N N 109.063 29.459 15.868 -13.797 -2.406 1.021  H211 PC2 92  
PC2 H222 2H22 H 0 0 N N N 107.759 30.965 13.478 -14.405 -3.302 -1.210 H222 PC2 93  
PC2 H221 1H22 H 0 0 N N N 106.975 29.584 14.070 -13.698 -4.875 -0.771 H221 PC2 94  
PC2 H232 2H23 H 0 0 N N N 107.847 31.324 16.369 -15.306 -5.075 1.105  H232 PC2 95  
PC2 H231 1H23 H 0 0 N N N 106.969 32.248 15.252 -16.014 -3.502 0.667  H231 PC2 96  
PC2 H242 2H24 H 0 0 N N N 105.459 29.742 15.409 -16.623 -4.397 -1.564 H242 PC2 97  
PC2 H241 1H24 H 0 0 N N N 105.975 29.996 17.003 -15.915 -5.971 -1.126 H241 PC2 98  
PC2 H252 2H25 H 0 0 N N N 105.059 32.440 16.936 -17.524 -6.171 0.751  H252 PC2 99  
PC2 H251 1H25 H 0 0 N N N 104.596 32.244 15.323 -18.231 -4.598 0.312  H251 PC2 100 
PC2 H262 2H26 H 0 0 N N N 103.092 30.236 15.954 -18.840 -5.493 -1.918 H262 PC2 101 
PC2 H261 1H26 H 0 0 N N N 103.608 30.325 17.568 -18.132 -7.066 -1.480 H261 PC2 102 
PC2 H272 2H27 H 0 0 N N N 101.817 31.752 17.897 -19.741 -7.267 0.397  H272 PC2 103 
PC2 H271 1H27 H 0 0 N N N 102.847 32.980 17.309 -20.448 -5.693 -0.042 H271 PC2 104 
PC2 H283 3H28 H 0 0 N N N 100.621 33.042 16.020 -21.057 -6.589 -2.272 H283 PC2 105 
PC2 H282 2H28 H 0 0 N N N 101.973 32.554 14.887 -21.787 -7.562 -0.973 H282 PC2 106 
PC2 H281 1H28 H 0 0 N N N 100.943 31.325 15.476 -20.350 -8.162 -1.834 H281 PC2 107 
PC2 H322 2H32 H 0 0 N N N 121.851 30.795 16.387 3.684   0.985  0.447  H322 PC2 108 
PC2 H321 1H32 H 0 0 N N N 123.192 31.412 17.214 3.738   0.440  2.140  H321 PC2 109 
PC2 H332 2H33 H 0 0 N N N 124.689 29.942 16.092 5.771   1.809  2.516  H332 PC2 110 
PC2 H331 1H33 H 0 0 N N N 123.880 28.569 16.661 5.717   2.354  0.822  H331 PC2 111 
PC2 H342 2H34 H 0 0 N N N 122.119 29.839 14.626 5.950   0.006  0.059  H342 PC2 112 
PC2 H341 1H34 H 0 0 N N N 123.694 29.810 13.980 6.004   -0.539 1.753  H341 PC2 113 
PC2 H352 2H35 H 0 0 N N N 123.818 27.225 14.681 8.037   0.830  2.129  H352 PC2 114 
PC2 H351 1H35 H 0 0 N N N 122.174 27.320 15.080 7.983   1.375  0.435  H351 PC2 115 
PC2 H362 2H36 H 0 0 N N N 123.345 28.029 12.259 8.216   -0.973 -0.328 H362 PC2 116 
PC2 H361 1H36 H 0 0 N N N 122.588 26.549 12.636 8.270   -1.518 1.366  H361 PC2 117 
PC2 H372 2H37 H 0 0 N N N 121.069 29.246 12.961 10.303  -0.149 1.741  H372 PC2 118 
PC2 H371 1H37 H 0 0 N N N 121.147 28.469 11.455 10.249  0.396  0.048  H371 PC2 119 
PC2 H382 2H38 H 0 0 N N N 120.263 26.258 12.699 10.482  -1.952 -0.715 H382 PC2 120 
PC2 H381 1H38 H 0 0 N N N 119.976 27.231 14.053 10.536  -2.496 0.978  H381 PC2 121 
PC2 H392 2H39 H 0 0 N N N 118.789 28.890 12.095 12.569  -1.127 1.354  H392 PC2 122 
PC2 H391 1H39 H 0 0 N N N 118.626 27.402 11.294 12.515  -0.583 -0.340 H391 PC2 123 
PC2 H402 2H40 H 0 0 N N N 117.812 27.491 14.281 12.748  -2.930 -1.102 H402 PC2 124 
PC2 H401 1H40 H 0 0 N N N 116.793 28.289 13.177 12.802  -3.475 0.591  H401 PC2 125 
PC2 H412 2H41 H 0 0 N N N 117.187 25.800 11.808 14.835  -2.106 0.967  H412 PC2 126 
PC2 H411 1H41 H 0 0 N N N 117.336 25.286 13.413 14.781  -1.561 -0.727 H411 PC2 127 
PC2 H422 2H42 H 0 0 N N N 115.067 27.158 13.457 15.014  -3.909 -1.490 H422 PC2 128 
PC2 H421 1H42 H 0 0 N N N 114.875 26.302 12.010 15.068  -4.454 0.204  H421 PC2 129 
PC2 H432 2H43 H 0 0 N N N 114.812 24.095 13.126 17.101  -3.085 0.579  H432 PC2 130 
PC2 H431 1H43 H 0 0 N N N 115.620 24.642 14.509 17.047  -2.540 -1.114 H431 PC2 131 
PC2 H442 2H44 H 0 0 N N N 113.631 26.201 15.093 17.280  -4.888 -1.877 H442 PC2 132 
PC2 H441 1H44 H 0 0 N N N 112.824 25.732 13.674 17.334  -5.433 -0.183 H441 PC2 133 
PC2 H452 2H45 H 0 0 N N N 113.220 23.163 14.641 19.367  -4.064 0.192  H452 PC2 134 
PC2 H451 1H45 H 0 0 N N N 113.471 23.940 16.118 19.313  -3.519 -1.501 H451 PC2 135 
PC2 H462 2H46 H 0 0 N N N 111.170 25.371 15.190 19.545  -5.867 -2.264 H462 PC2 136 
PC2 H461 1H46 H 0 0 N N N 110.912 23.874 14.436 19.599  -6.412 -0.571 H461 PC2 137 
PC2 H472 2H47 H 0 0 N N N 111.048 22.619 16.614 21.633  -5.043 -0.195 H472 PC2 138 
PC2 H471 1H47 H 0 0 N N N 111.674 23.963 17.441 21.578  -4.498 -1.889 H471 PC2 139 
PC2 H483 3H48 H 0 0 N N N 109.185 23.767 17.902 23.174  -6.375 -1.608 H483 PC2 140 
PC2 H482 2H48 H 0 0 N N N 109.475 25.302 16.930 21.811  -6.846 -2.651 H482 PC2 141 
PC2 H481 1H48 H 0 0 N N N 108.849 23.958 16.103 21.865  -7.391 -0.958 H481 PC2 142 
PC2 HOP2 2HOP H 0 0 N N N 119.893 35.399 20.061 1.366   4.123  -2.141 HOP2 PC2 143 
# 
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 
PC2 C1  C2   SING N N 1   
PC2 C1  O3P  SING N N 2   
PC2 C1  H12  SING N N 3   
PC2 C1  H11  SING N N 4   
PC2 C2  C3   SING N N 5   
PC2 C2  O2   SING N N 6   
PC2 C2  H2   SING N N 7   
PC2 C3  O3   SING N N 8   
PC2 C3  H32  SING N N 9   
PC2 C3  H31  SING N N 10  
PC2 C4  C5   SING N N 11  
PC2 C4  O4P  SING N N 12  
PC2 C4  H42  SING N N 13  
PC2 C4  H41  SING N N 14  
PC2 C5  N    SING N N 15  
PC2 C5  H52  SING N N 16  
PC2 C5  H51  SING N N 17  
PC2 C6  N    SING N N 18  
PC2 C6  H63  SING N N 19  
PC2 C6  H62  SING N N 20  
PC2 C6  H61  SING N N 21  
PC2 C7  N    SING N N 22  
PC2 C7  H73  SING N N 23  
PC2 C7  H72  SING N N 24  
PC2 C7  H71  SING N N 25  
PC2 C8  N    SING N N 26  
PC2 C8  H83  SING N N 27  
PC2 C8  H82  SING N N 28  
PC2 C8  H81  SING N N 29  
PC2 C11 C12  SING N N 30  
PC2 C11 O3   SING N N 31  
PC2 C11 O11  DOUB N N 32  
PC2 C12 C13  SING N N 33  
PC2 C12 H122 SING N N 34  
PC2 C12 H121 SING N N 35  
PC2 C13 C14  SING N N 36  
PC2 C13 H132 SING N N 37  
PC2 C13 H131 SING N N 38  
PC2 C14 C15  SING N N 39  
PC2 C14 H142 SING N N 40  
PC2 C14 H141 SING N N 41  
PC2 C15 C16  SING N N 42  
PC2 C15 H152 SING N N 43  
PC2 C15 H151 SING N N 44  
PC2 C16 C17  SING N N 45  
PC2 C16 H162 SING N N 46  
PC2 C16 H161 SING N N 47  
PC2 C17 C18  SING N N 48  
PC2 C17 H172 SING N N 49  
PC2 C17 H171 SING N N 50  
PC2 C18 C19  SING N N 51  
PC2 C18 H182 SING N N 52  
PC2 C18 H181 SING N N 53  
PC2 C19 C20  SING N N 54  
PC2 C19 H192 SING N N 55  
PC2 C19 H191 SING N N 56  
PC2 C20 C21  SING N N 57  
PC2 C20 H202 SING N N 58  
PC2 C20 H201 SING N N 59  
PC2 C21 C22  SING N N 60  
PC2 C21 H212 SING N N 61  
PC2 C21 H211 SING N N 62  
PC2 C22 C23  SING N N 63  
PC2 C22 H222 SING N N 64  
PC2 C22 H221 SING N N 65  
PC2 C23 C24  SING N N 66  
PC2 C23 H232 SING N N 67  
PC2 C23 H231 SING N N 68  
PC2 C24 C25  SING N N 69  
PC2 C24 H242 SING N N 70  
PC2 C24 H241 SING N N 71  
PC2 C25 C26  SING N N 72  
PC2 C25 H252 SING N N 73  
PC2 C25 H251 SING N N 74  
PC2 C26 C27  SING N N 75  
PC2 C26 H262 SING N N 76  
PC2 C26 H261 SING N N 77  
PC2 C27 C28  SING N N 78  
PC2 C27 H272 SING N N 79  
PC2 C27 H271 SING N N 80  
PC2 C28 H283 SING N N 81  
PC2 C28 H282 SING N N 82  
PC2 C28 H281 SING N N 83  
PC2 C31 C32  SING N N 84  
PC2 C31 O2   SING N N 85  
PC2 C31 O31  DOUB N N 86  
PC2 C32 C33  SING N N 87  
PC2 C32 H322 SING N N 88  
PC2 C32 H321 SING N N 89  
PC2 C33 C34  SING N N 90  
PC2 C33 H332 SING N N 91  
PC2 C33 H331 SING N N 92  
PC2 C34 C35  SING N N 93  
PC2 C34 H342 SING N N 94  
PC2 C34 H341 SING N N 95  
PC2 C35 C36  SING N N 96  
PC2 C35 H352 SING N N 97  
PC2 C35 H351 SING N N 98  
PC2 C36 C37  SING N N 99  
PC2 C36 H362 SING N N 100 
PC2 C36 H361 SING N N 101 
PC2 C37 C38  SING N N 102 
PC2 C37 H372 SING N N 103 
PC2 C37 H371 SING N N 104 
PC2 C38 C39  SING N N 105 
PC2 C38 H382 SING N N 106 
PC2 C38 H381 SING N N 107 
PC2 C39 C40  SING N N 108 
PC2 C39 H392 SING N N 109 
PC2 C39 H391 SING N N 110 
PC2 C40 C41  SING N N 111 
PC2 C40 H402 SING N N 112 
PC2 C40 H401 SING N N 113 
PC2 C41 C42  SING N N 114 
PC2 C41 H412 SING N N 115 
PC2 C41 H411 SING N N 116 
PC2 C42 C43  SING N N 117 
PC2 C42 H422 SING N N 118 
PC2 C42 H421 SING N N 119 
PC2 C43 C44  SING N N 120 
PC2 C43 H432 SING N N 121 
PC2 C43 H431 SING N N 122 
PC2 C44 C45  SING N N 123 
PC2 C44 H442 SING N N 124 
PC2 C44 H441 SING N N 125 
PC2 C45 C46  SING N N 126 
PC2 C45 H452 SING N N 127 
PC2 C45 H451 SING N N 128 
PC2 C46 C47  SING N N 129 
PC2 C46 H462 SING N N 130 
PC2 C46 H461 SING N N 131 
PC2 C47 C48  SING N N 132 
PC2 C47 H472 SING N N 133 
PC2 C47 H471 SING N N 134 
PC2 C48 H483 SING N N 135 
PC2 C48 H482 SING N N 136 
PC2 C48 H481 SING N N 137 
PC2 O1P P    DOUB N N 138 
PC2 O2P P    SING N N 139 
PC2 O2P HOP2 SING N N 140 
PC2 O3P P    SING N N 141 
PC2 O4P P    SING N N 142 
# 
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 
PC2 SMILES           ACDLabs              10.04 O=C(OC(COP(=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC 
PC2 InChI            InChI                1.02b 
InChI=1/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m1/s1/fC44H89NO8P/h48H/q+1 
PC2 InChIKey         InChI                1.02b NRJAVPSFFCBXDT-ZEJHUHCKDV 
PC2 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC 
PC2 SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC 
PC2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC 
PC2 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC 
# 
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 
PC2 "SYSTEMATIC NAME" ACDLabs              10.04 "(4S,7R)-4-hydroxy-N,N,N-trimethyl-7-(octadecanoyloxy)-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide" 
PC2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium                            
# 
