data_PCW
# 
_chem_comp.id                                    PCW 
_chem_comp.name                                  1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H85 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (Z,Z)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-[(1-OXO-9-OCTADECENYL)OXY]-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-EN-1-AMINIUM-4-OXIDE 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2004-04-28 
_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                        787.121 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PCW 
_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        1T27 
_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 
PCW C1   C1   C 0 1 N N N 7.071  13.069 3.994  -0.532  -4.697 0.784  C1   PCW 1   
PCW C2   C2   C 0 1 N N R 6.935  13.951 5.235  -1.206  -4.035 1.988  C2   PCW 2   
PCW C3   C3   C 0 1 N N N 6.810  15.418 4.807  -0.137  -3.483 2.932  C3   PCW 3   
PCW C4   C4   C 0 1 N N N 2.676  14.086 3.574  2.770   -4.336 -2.787 C4   PCW 4   
PCW C5   C5   C 0 1 N N N 1.515  13.914 2.531  3.841   -3.484 -3.471 C5   PCW 5   
PCW C6   C6   C 0 1 N N N -0.807 13.347 2.160  5.556   -4.497 -2.134 C6   PCW 6   
PCW C7   C7   C 0 1 N N N 0.343  12.151 3.907  5.943   -2.369 -3.170 C7   PCW 7   
PCW C8   C8   C 0 1 N N N -0.258 14.502 4.194  4.408   -2.548 -1.336 C8   PCW 8   
PCW C11  C11  C 0 1 N N N 8.200  16.971 6.195  1.762   -1.985 2.827  C11  PCW 9   
PCW C12  C12  C 0 1 N N N 8.246  17.711 7.516  2.674   -1.058 2.065  C12  PCW 10  
PCW C13  C13  C 0 1 N N N 9.049  19.005 7.417  3.744   -0.506 3.009  C13  PCW 11  
PCW C14  C14  C 0 1 N N N 10.368 18.960 8.177  4.670   0.435  2.236  C14  PCW 12  
PCW C15  C15  C 0 1 N N N 11.527 18.442 7.337  5.740   0.987  3.180  C15  PCW 13  
PCW C16  C16  C 0 1 N N N 12.815 18.258 8.120  6.666   1.928  2.406  C16  PCW 14  
PCW C17  C17  C 0 1 N N N 13.993 19.012 7.523  7.736   2.481  3.351  C17  PCW 15  
PCW C18  C18  C 0 1 N N N 14.132 20.431 8.057  8.662   3.421  2.577  C18  PCW 16  
PCW C19  C19  C 0 1 N N N 15.585 20.919 7.882  9.716   3.966  3.507  C19  PCW 17  
PCW C20  C20  C 0 1 N N N 15.762 22.189 7.427  10.983  3.856  3.196  C20  PCW 18  
PCW C21  C21  C 0 1 N N N 14.492 23.014 7.133  11.384  3.348  1.835  C21  PCW 19  
PCW C22  C22  C 0 1 N N N 14.687 23.830 5.864  12.362  4.333  1.191  C22  PCW 20  
PCW C23  C23  C 0 1 N N N 14.668 25.329 6.109  12.769  3.818  -0.191 C23  PCW 21  
PCW C24  C24  C 0 1 N N N 14.685 26.145 4.831  13.746  4.803  -0.836 C24  PCW 22  
PCW C25  C25  C 0 1 N N N 16.071 26.634 4.447  14.153  4.287  -2.217 C25  PCW 23  
PCW C26  C26  C 0 1 N N N 16.041 27.865 3.562  15.131  5.272  -2.862 C26  PCW 24  
PCW C27  C27  C 0 1 N N N 16.410 29.141 4.296  15.538  4.756  -4.243 C27  PCW 25  
PCW C28  C28  C 0 1 N N N 17.414 29.942 3.478  16.515  5.741  -4.888 C28  PCW 26  
PCW C31  C31  C 0 1 N N N 5.644  12.617 6.906  -3.341  -3.187 1.224  C31  PCW 27  
PCW C32  C32  C 0 1 N N N 4.402  12.683 7.762  -4.222  -2.061 0.750  C32  PCW 28  
PCW C33  C33  C 0 1 N N N 4.613  13.581 8.978  -5.629  -2.596 0.472  C33  PCW 29  
PCW C34  C34  C 0 1 N N N 4.178  15.032 8.761  -6.524  -1.452 -0.010 C34  PCW 30  
PCW C35  C35  C 0 1 N N N 3.752  15.751 10.040 -7.930  -1.987 -0.288 C35  PCW 31  
PCW C36  C36  C 0 1 N N N 4.915  16.209 10.911 -8.825  -0.844 -0.770 C36  PCW 32  
PCW C37  C37  C 0 1 N N N 4.843  17.675 11.307 -10.231 -1.379 -1.048 C37  PCW 33  
PCW C38  C38  C 0 1 N N N 6.192  18.375 11.266 -11.126 -0.236 -1.530 C38  PCW 34  
PCW C39  C39  C 0 1 N N N 6.075  19.774 11.907 -12.511 -0.763 -1.804 C39  PCW 35  
PCW C40  C40  C 0 1 N N N 7.232  20.378 12.306 -13.550 -0.193 -1.246 C40  PCW 36  
PCW C41  C41  C 0 1 N N N 8.551  19.603 12.080 -13.383 1.092  -0.477 C41  PCW 37  
PCW C42  C42  C 0 1 N N N 9.554  19.960 13.171 -14.361 2.139  -1.014 C42  PCW 38  
PCW C43  C43  C 0 1 N N N 10.960 19.440 12.900 -14.191 3.443  -0.233 C43  PCW 39  
PCW C44  C44  C 0 1 N N N 11.917 20.513 12.402 -15.169 4.490  -0.771 C44  PCW 40  
PCW C45  C45  C 0 1 N N N 13.272 19.965 11.973 -14.999 5.795  0.010  C45  PCW 41  
PCW C46  C46  C 0 1 N N N 14.451 20.716 12.579 -15.977 6.842  -0.527 C46  PCW 42  
PCW C47  C47  C 0 1 N N N 15.737 19.895 12.633 -15.807 8.147  0.254  C47  PCW 43  
PCW C48  C48  C 0 1 N N N 16.300 19.730 14.039 -16.785 9.194  -0.284 C48  PCW 44  
PCW N    N    N 1 1 N N N 0.221  13.477 3.222  4.937   -3.224 -2.528 N    PCW 45  
PCW O2   O2   O 0 1 N N N 5.689  13.695 5.822  -2.056  -2.950 1.530  O2   PCW 46  
PCW O3   O3   O 0 1 N N N 6.863  16.287 5.938  0.742   -2.590 2.198  O3   PCW 47  
PCW O11  O11  O 0 1 N N N 9.187  16.945 5.440  1.948   -2.183 4.004  O11  PCW 48  
PCW O31  O31  O 0 1 N N N 6.501  11.741 7.100  -3.791  -4.303 1.330  O31  PCW 49  
PCW O1P  O1P  O 0 1 N N N 5.086  11.084 3.716  -0.112  -4.876 -2.176 O1P  PCW 50  
PCW O2P  O2P  O 0 1 N N N 4.243  12.170 1.709  1.665   -5.771 -0.623 O2P  PCW 51  
PCW O3P  O3P  O 0 1 N N N 5.997  13.349 3.062  0.352   -3.763 0.160  O3P  PCW 52  
PCW O4P  O4P  O 0 1 N N N 3.391  12.880 3.925  2.131   -3.568 -1.765 O4P  PCW 53  
PCW P    P    P 0 1 N N S 4.679  12.375 3.106  1.023   -4.522 -1.091 P    PCW 54  
PCW H11  1H1  H 0 1 N N N 8.073  13.171 3.517  0.035   -5.566 1.118  H11  PCW 55  
PCW H12  2H1  H 0 1 N N N 7.124  11.986 4.255  -1.292  -5.012 0.069  H12  PCW 56  
PCW H2   H2   H 0 1 N N N 7.808  13.755 5.900  -1.811  -4.772 2.516  H2   PCW 57  
PCW H31  1H3  H 0 1 N N N 7.575  15.690 4.043  0.445   -4.307 3.344  H31  PCW 58  
PCW H32  2H3  H 0 1 N N N 5.892  15.591 4.197  -0.616  -2.934 3.743  H32  PCW 59  
PCW H41  1H4  H 0 1 N N N 3.393  14.862 3.219  3.235   -5.216 -2.343 H41  PCW 60  
PCW H42  2H4  H 0 1 N N N 2.288  14.579 4.495  2.030   -4.649 -3.523 H42  PCW 61  
PCW H51  1H5  H 0 1 N N N 1.366  14.837 1.924  4.228   -4.015 -4.340 H51  PCW 62  
PCW H52  2H5  H 0 1 N N N 1.799  13.215 1.709  3.403   -2.537 -3.789 H52  PCW 63  
PCW H61  1H6  H 0 1 N N N -1.749 13.028 2.663  5.948   -4.999 -3.018 H61  PCW 64  
PCW H62  2H6  H 0 1 N N N -0.925 14.270 1.547  6.369   -4.305 -1.434 H62  PCW 65  
PCW H63  3H6  H 0 1 N N N -0.499 12.667 1.331  4.809   -5.132 -1.658 H63  PCW 66  
PCW H71  1H7  H 0 1 N N N -0.599 11.832 4.410  5.484   -1.424 -3.463 H71  PCW 67  
PCW H72  2H7  H 0 1 N N N 0.699  11.367 3.198  6.757   -2.176 -2.470 H72  PCW 68  
PCW H73  3H7  H 0 1 N N N 1.197  12.150 4.623  6.336   -2.871 -4.055 H73  PCW 69  
PCW H81  1H8  H 0 1 N N N -1.200 14.183 4.697  3.800   -3.247 -0.762 H81  PCW 70  
PCW H82  2H8  H 0 1 N N N 0.532  14.759 4.936  5.235   -2.195 -0.721 H82  PCW 71  
PCW H83  3H8  H 0 1 N N N -0.372 15.499 3.709  3.795   -1.700 -1.642 H83  PCW 72  
PCW H121 1H12 H 0 0 N N N 7.220  17.900 7.910  2.093   -0.234 1.653  H121 PCW 73  
PCW H122 2H12 H 0 0 N N N 8.630  17.057 8.333  3.154   -1.607 1.254  H122 PCW 74  
PCW H131 1H13 H 0 0 N N N 9.216  19.285 6.350  4.325   -1.330 3.422  H131 PCW 75  
PCW H132 2H13 H 0 0 N N N 8.435  19.876 7.742  3.264   0.042  3.820  H132 PCW 76  
PCW H141 1H14 H 0 0 N N N 10.608 19.957 8.612  4.089   1.259  1.823  H141 PCW 77  
PCW H142 2H14 H 0 0 N N N 10.264 18.369 9.116  5.150   -0.113 1.425  H142 PCW 78  
PCW H151 1H15 H 0 0 N N N 11.244 17.496 6.817  6.321   0.163  3.593  H151 PCW 79  
PCW H152 2H15 H 0 0 N N N 11.695 19.098 6.451  5.260   1.536  3.991  H152 PCW 80  
PCW H161 1H16 H 0 0 N N N 12.670 18.532 9.191  6.085   2.752  1.994  H161 PCW 81  
PCW H162 2H16 H 0 0 N N N 13.055 17.175 8.238  7.145   1.380  1.595  H162 PCW 82  
PCW H171 1H17 H 0 0 N N N 14.940 18.441 7.663  8.317   1.656  3.763  H171 PCW 83  
PCW H172 2H17 H 0 0 N N N 13.940 19.011 6.409  7.256   3.029  4.162  H172 PCW 84  
PCW H181 1H18 H 0 0 N N N 13.397 21.127 7.589  8.081   4.246  2.164  H181 PCW 85  
PCW H182 2H18 H 0 0 N N N 13.786 20.516 9.113  9.141   2.873  1.766  H182 PCW 86  
PCW H19  H19  H 0 1 N N N 16.509 20.352 8.084  9.425   4.446  4.430  H19  PCW 87  
PCW H20  H20  H 0 1 N N N 16.810 22.511 7.310  11.741  4.130  3.915  H20  PCW 88  
PCW H211 1H21 H 0 0 N N N 13.579 22.374 7.083  10.498  3.252  1.208  H211 PCW 89  
PCW H212 2H21 H 0 0 N N N 14.196 23.651 7.999  11.864  2.375  1.938  H212 PCW 90  
PCW H221 1H22 H 0 0 N N N 15.620 23.525 5.336  13.248  4.429  1.818  H221 PCW 91  
PCW H222 2H22 H 0 0 N N N 13.937 23.544 5.089  11.882  5.307  1.088  H222 PCW 92  
PCW H231 1H23 H 0 0 N N N 13.801 25.614 6.750  11.883  3.722  -0.819 H231 PCW 93  
PCW H232 2H23 H 0 0 N N N 15.503 25.631 6.783  13.249  2.844  -0.089 H232 PCW 94  
PCW H241 1H24 H 0 0 N N N 14.219 25.576 3.992  14.632  4.898  -0.208 H241 PCW 95  
PCW H242 2H24 H 0 0 N N N 13.968 26.997 4.896  13.266  5.776  -0.938 H242 PCW 96  
PCW H251 1H25 H 0 0 N N N 16.696 26.810 5.353  13.267  4.191  -2.845 H251 PCW 97  
PCW H252 2H25 H 0 0 N N N 16.664 25.817 3.972  14.633  3.313  -2.115 H252 PCW 98  
PCW H261 1H26 H 0 0 N N N 16.687 27.723 2.664  16.017  5.368  -2.234 H261 PCW 99  
PCW H262 2H26 H 0 0 N N N 15.050 27.968 3.061  14.651  6.245  -2.964 H262 PCW 100 
PCW H271 1H27 H 0 0 N N N 15.511 29.744 4.561  14.652  4.660  -4.871 H271 PCW 101 
PCW H272 2H27 H 0 0 N N N 16.780 28.937 5.327  16.018  3.783  -4.141 H272 PCW 102 
PCW H281 1H28 H 0 0 N N N 17.685 30.879 4.017  16.805  5.374  -5.872 H281 PCW 103 
PCW H282 2H28 H 0 0 N N N 18.312 29.338 3.212  16.035  6.714  -4.990 H282 PCW 104 
PCW H283 3H28 H 0 0 N N N 17.044 30.145 2.446  17.401  5.837  -4.260 H283 PCW 105 
PCW H321 1H32 H 0 0 N N N 3.512  13.000 7.168  -4.273  -1.290 1.518  H321 PCW 106 
PCW H322 2H32 H 0 0 N N N 4.055  11.665 8.059  -3.808  -1.636 -0.165 H322 PCW 107 
PCW H331 1H33 H 0 0 N N N 4.109  13.150 9.875  -5.579  -3.367 -0.297 H331 PCW 108 
PCW H332 2H33 H 0 0 N N N 5.673  13.536 9.318  -6.043  -3.021 1.386  H332 PCW 109 
PCW H341 1H34 H 0 0 N N N 4.977  15.606 8.236  -6.574  -0.681 0.759  H341 PCW 110 
PCW H342 2H34 H 0 0 N N N 3.371  15.088 7.993  -6.109  -1.027 -0.925 H342 PCW 111 
PCW H351 1H35 H 0 0 N N N 3.080  16.608 9.801  -7.880  -2.759 -1.057 H351 PCW 112 
PCW H352 2H35 H 0 0 N N N 3.047  15.117 10.628 -8.344  -2.412 0.626  H352 PCW 113 
PCW H361 1H36 H 0 0 N N N 5.008  15.561 11.814 -8.875  -0.073 -0.001 H361 PCW 114 
PCW H362 2H36 H 0 0 N N N 5.888  15.982 10.417 -8.410  -0.419 -1.684 H362 PCW 115 
PCW H371 1H37 H 0 0 N N N 4.095  18.217 10.682 -10.181 -2.150 -1.817 H371 PCW 116 
PCW H372 2H37 H 0 0 N N N 4.366  17.792 12.308 -10.645 -1.804 -0.134 H372 PCW 117 
PCW H381 1H38 H 0 0 N N N 6.996  17.763 11.738 -11.176 0.535  -0.761 H381 PCW 118 
PCW H382 2H38 H 0 0 N N N 6.609  18.420 10.233 -10.712 0.189  -2.444 H382 PCW 119 
PCW H39  H39  H 0 1 N N N 5.151  20.350 12.082 -12.646 -1.610 -2.459 H39  PCW 120 
PCW H40  H40  H 0 1 N N N 7.114  21.376 12.758 -14.527 -0.645 -1.338 H40  PCW 121 
PCW H411 1H41 H 0 0 N N N 8.383  18.503 12.008 -13.587 0.912  0.579  H411 PCW 122 
PCW H412 2H41 H 0 0 N N N 8.965  19.770 11.058 -12.362 1.455  -0.593 H412 PCW 123 
PCW H421 1H42 H 0 0 N N N 9.568  21.060 13.348 -14.157 2.318  -2.070 H421 PCW 124 
PCW H422 2H42 H 0 0 N N N 9.191  19.615 14.167 -15.382 1.776  -0.898 H422 PCW 125 
PCW H431 1H43 H 0 0 N N N 11.373 18.929 13.801 -14.395 3.264  0.822  H431 PCW 126 
PCW H432 2H43 H 0 0 N N N 10.932 18.576 12.194 -13.170 3.806  -0.349 H432 PCW 127 
PCW H441 1H44 H 0 0 N N N 11.452 21.106 11.580 -14.965 4.670  -1.826 H441 PCW 128 
PCW H442 2H44 H 0 0 N N N 12.039 21.317 13.164 -16.190 4.127  -0.655 H442 PCW 129 
PCW H451 1H45 H 0 0 N N N 13.344 18.874 12.192 -15.203 5.616  1.066  H451 PCW 130 
PCW H452 2H45 H 0 0 N N N 13.351 19.936 10.861 -13.978 6.158  -0.106 H452 PCW 131 
PCW H461 1H46 H 0 0 N N N 14.621 21.679 12.044 -15.773 7.021  -1.583 H461 PCW 132 
PCW H462 2H46 H 0 0 N N N 14.190 21.107 13.590 -16.998 6.479  -0.411 H462 PCW 133 
PCW H471 1H47 H 0 0 N N N 15.589 18.901 12.149 -16.011 7.967  1.309  H471 PCW 134 
PCW H472 2H47 H 0 0 N N N 16.506 20.323 11.949 -14.786 8.510  0.137  H472 PCW 135 
PCW H481 1H48 H 0 0 N N N 17.239 19.130 14.078 -16.581 9.373  -1.339 H481 PCW 136 
PCW H482 2H48 H 0 0 N N N 16.447 20.723 14.522 -17.806 8.831  -0.168 H482 PCW 137 
PCW H483 3H48 H 0 0 N N N 15.530 19.301 14.722 -16.664 10.123 0.273  H483 PCW 138 
PCW H1P  H1P  H 0 1 N N N 5.366  11.215 4.614  -0.504  -4.037 -2.454 H1P  PCW 139 
# 
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 
PCW C1  C2   SING N N 1   
PCW C1  O3P  SING N N 2   
PCW C1  H11  SING N N 3   
PCW C1  H12  SING N N 4   
PCW C2  C3   SING N N 5   
PCW C2  O2   SING N N 6   
PCW C2  H2   SING N N 7   
PCW C3  O3   SING N N 8   
PCW C3  H31  SING N N 9   
PCW C3  H32  SING N N 10  
PCW C4  C5   SING N N 11  
PCW C4  O4P  SING N N 12  
PCW C4  H41  SING N N 13  
PCW C4  H42  SING N N 14  
PCW C5  N    SING N N 15  
PCW C5  H51  SING N N 16  
PCW C5  H52  SING N N 17  
PCW C6  N    SING N N 18  
PCW C6  H61  SING N N 19  
PCW C6  H62  SING N N 20  
PCW C6  H63  SING N N 21  
PCW C7  N    SING N N 22  
PCW C7  H71  SING N N 23  
PCW C7  H72  SING N N 24  
PCW C7  H73  SING N N 25  
PCW C8  N    SING N N 26  
PCW C8  H81  SING N N 27  
PCW C8  H82  SING N N 28  
PCW C8  H83  SING N N 29  
PCW C11 C12  SING N N 30  
PCW C11 O3   SING N N 31  
PCW C11 O11  DOUB N N 32  
PCW C12 C13  SING N N 33  
PCW C12 H121 SING N N 34  
PCW C12 H122 SING N N 35  
PCW C13 C14  SING N N 36  
PCW C13 H131 SING N N 37  
PCW C13 H132 SING N N 38  
PCW C14 C15  SING N N 39  
PCW C14 H141 SING N N 40  
PCW C14 H142 SING N N 41  
PCW C15 C16  SING N N 42  
PCW C15 H151 SING N N 43  
PCW C15 H152 SING N N 44  
PCW C16 C17  SING N N 45  
PCW C16 H161 SING N N 46  
PCW C16 H162 SING N N 47  
PCW C17 C18  SING N N 48  
PCW C17 H171 SING N N 49  
PCW C17 H172 SING N N 50  
PCW C18 C19  SING N N 51  
PCW C18 H181 SING N N 52  
PCW C18 H182 SING N N 53  
PCW C19 C20  DOUB N Z 54  
PCW C19 H19  SING N N 55  
PCW C20 C21  SING N N 56  
PCW C20 H20  SING N N 57  
PCW C21 C22  SING N N 58  
PCW C21 H211 SING N N 59  
PCW C21 H212 SING N N 60  
PCW C22 C23  SING N N 61  
PCW C22 H221 SING N N 62  
PCW C22 H222 SING N N 63  
PCW C23 C24  SING N N 64  
PCW C23 H231 SING N N 65  
PCW C23 H232 SING N N 66  
PCW C24 C25  SING N N 67  
PCW C24 H241 SING N N 68  
PCW C24 H242 SING N N 69  
PCW C25 C26  SING N N 70  
PCW C25 H251 SING N N 71  
PCW C25 H252 SING N N 72  
PCW C26 C27  SING N N 73  
PCW C26 H261 SING N N 74  
PCW C26 H262 SING N N 75  
PCW C27 C28  SING N N 76  
PCW C27 H271 SING N N 77  
PCW C27 H272 SING N N 78  
PCW C28 H281 SING N N 79  
PCW C28 H282 SING N N 80  
PCW C28 H283 SING N N 81  
PCW C31 C32  SING N N 82  
PCW C31 O2   SING N N 83  
PCW C31 O31  DOUB N N 84  
PCW C32 C33  SING N N 85  
PCW C32 H321 SING N N 86  
PCW C32 H322 SING N N 87  
PCW C33 C34  SING N N 88  
PCW C33 H331 SING N N 89  
PCW C33 H332 SING N N 90  
PCW C34 C35  SING N N 91  
PCW C34 H341 SING N N 92  
PCW C34 H342 SING N N 93  
PCW C35 C36  SING N N 94  
PCW C35 H351 SING N N 95  
PCW C35 H352 SING N N 96  
PCW C36 C37  SING N N 97  
PCW C36 H361 SING N N 98  
PCW C36 H362 SING N N 99  
PCW C37 C38  SING N N 100 
PCW C37 H371 SING N N 101 
PCW C37 H372 SING N N 102 
PCW C38 C39  SING N N 103 
PCW C38 H381 SING N N 104 
PCW C38 H382 SING N N 105 
PCW C39 C40  DOUB N Z 106 
PCW C39 H39  SING N N 107 
PCW C40 C41  SING N N 108 
PCW C40 H40  SING N N 109 
PCW C41 C42  SING N N 110 
PCW C41 H411 SING N N 111 
PCW C41 H412 SING N N 112 
PCW C42 C43  SING N N 113 
PCW C42 H421 SING N N 114 
PCW C42 H422 SING N N 115 
PCW C43 C44  SING N N 116 
PCW C43 H431 SING N N 117 
PCW C43 H432 SING N N 118 
PCW C44 C45  SING N N 119 
PCW C44 H441 SING N N 120 
PCW C44 H442 SING N N 121 
PCW C45 C46  SING N N 122 
PCW C45 H451 SING N N 123 
PCW C45 H452 SING N N 124 
PCW C46 C47  SING N N 125 
PCW C46 H461 SING N N 126 
PCW C46 H462 SING N N 127 
PCW C47 C48  SING N N 128 
PCW C47 H471 SING N N 129 
PCW C47 H472 SING N N 130 
PCW C48 H481 SING N N 131 
PCW C48 H482 SING N N 132 
PCW C48 H483 SING N N 133 
PCW O1P P    SING N N 134 
PCW O1P H1P  SING N N 135 
PCW O2P P    DOUB N N 136 
PCW O3P P    SING N N 137 
PCW O4P P    SING N N 138 
# 
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 
PCW SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC 
PCW InChI            InChI                1.02b 
InChI=1/C44H84NO8P/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/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1/fC44H85NO8P/h48H/q+1 
PCW InChIKey         InChI                1.02b SNKAWJBJQDLSFF-ISTIAZSTDH 
PCW SMILES_CANONICAL CACTVS               3.341 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC 
PCW SMILES           CACTVS               3.341 CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC 
PCW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC 
PCW SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC 
# 
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 
PCW "SYSTEMATIC NAME" ACDLabs              10.04 "(4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide" 
PCW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium                                  
# 
