data_PS2
# 
_chem_comp.id                                    PS2 
_chem_comp.name                                  O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-3-(PALMITOYLOXY)PROPYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H76 Br2 N O10 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "DIBROMINATED PHOSPHATIDYLSERINE; 1-PALMITOYL-2-STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-L-SERINE](SODIUM SALT)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-07 
_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                        921.814 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PS2 
_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        ? 
_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 
PS2 C48  C48  C  0 1 N N N 50.078 70.888 56.672 -19.759 5.096  -0.702 C48  PS2 1   
PS2 C47  C47  C  0 1 N N N 48.993 71.925 56.330 -18.883 3.885  -0.374 C47  PS2 2   
PS2 C46  C46  C  0 1 N N N 48.080 71.397 55.252 -17.408 4.279  -0.481 C46  PS2 3   
PS2 C45  C45  C  0 1 N N N 46.989 72.377 54.843 -16.532 3.068  -0.152 C45  PS2 4   
PS2 C44  C44  C  0 1 N N N 45.597 71.773 55.199 -15.058 3.461  -0.259 C44  PS2 5   
PS2 C43  C43  C  0 1 N N N 44.732 71.357 54.003 -14.182 2.250  0.069  C43  PS2 6   
PS2 C42  C42  C  0 1 N N N 43.886 72.521 53.504 -12.707 2.643  -0.038 C42  PS2 7   
PS2 C41  C41  C  0 1 N N N 42.866 72.077 52.456 -11.831 1.433  0.291  C41  PS2 8   
PS2 C40  C40  C  0 1 N N S 41.457 72.128 53.027 -10.357 1.826  0.184  C40  PS2 9   
PS2 BR2  BR2  BR 0 0 N N N 40.516 70.713 52.167 -9.934  2.283  -1.681 BR2  PS2 10  
PS2 C39  C39  C  0 1 N N S 40.728 73.379 52.635 -9.482  0.653  0.632  C39  PS2 11  
PS2 BR1  BR1  BR 0 0 N N N 41.686 73.758 50.967 -9.831  -0.902 -0.519 BR1  PS2 12  
PS2 C38  C38  C  0 1 N N N 39.212 73.144 52.563 -8.008  1.046  0.525  C38  PS2 13  
PS2 C37  C37  C  0 1 N N N 38.351 74.373 52.155 -7.138  -0.079 1.090  C37  PS2 14  
PS2 C36  C36  C  0 1 N N N 37.015 74.589 52.971 -5.663  0.315  0.983  C36  PS2 15  
PS2 C35  C35  C  0 1 N N N 35.766 74.764 52.105 -4.793  -0.810 1.547  C35  PS2 16  
PS2 C34  C34  C  0 1 N N N 35.005 76.093 52.335 -3.318  -0.417 1.440  C34  PS2 17  
PS2 C33  C33  C  0 1 N N N 33.460 76.019 52.105 -2.448  -1.542 2.005  C33  PS2 18  
PS2 C32  C32  C  0 1 N N N 32.945 76.843 50.905 -0.973  -1.149 1.898  C32  PS2 19  
PS2 C31  C31  C  0 1 N N N 31.574 77.634 51.082 -0.117  -2.256 2.454  C31  PS2 20  
PS2 O31  O31  O  0 1 N N N 30.835 77.825 50.105 -0.632  -3.258 2.891  O31  PS2 21  
PS2 O2   O2   O  0 1 N N N 31.145 78.184 52.276 1.220   -2.131 2.464  O2   PS2 22  
PS2 C2   C2   C  0 1 N N R 30.361 79.420 52.096 2.045   -3.198 3.000  C2   PS2 23  
PS2 C1   C1   C  0 1 N N N 29.519 79.750 53.324 2.402   -4.178 1.880  C1   PS2 24  
PS2 O3P  O3P  O  0 1 N N N 29.853 81.053 53.879 3.219   -3.518 0.912  O3P  PS2 25  
PS2 P    P    P  0 1 N N S 28.737 81.932 54.736 3.554   -4.603 -0.231 P    PS2 26  
PS2 O1P  O1P  O  0 1 N N N 28.412 83.330 53.910 4.166   -5.799 0.389  O1P  PS2 27  
PS2 O2P  O2P  O  0 1 N N N 27.471 81.151 54.950 2.196   -5.024 -0.986 O2P  PS2 28  
PS2 O4P  O4P  O  0 1 N N N 29.597 82.300 56.136 4.583   -3.964 -1.292 O4P  PS2 29  
PS2 C4   C4   C  0 1 N N N 30.049 83.619 56.590 4.932   -5.004 -2.207 C4   PS2 30  
PS2 C5   C5   C  0 1 N N S 31.138 84.305 55.713 5.912   -4.460 -3.248 C5   PS2 31  
PS2 C6   C6   C  0 1 N N N 31.119 85.843 55.967 6.375   -5.585 -4.138 C6   PS2 32  
PS2 O7   O7   O  0 1 N N N 30.011 86.429 55.889 5.880   -5.734 -5.230 O7   PS2 33  
PS2 O6   O6   O  0 1 N N N 32.217 86.395 56.240 7.337   -6.421 -3.718 O6   PS2 34  
PS2 N5   N5   N  0 1 N N N 32.493 83.753 55.952 5.245   -3.435 -4.061 N5   PS2 35  
PS2 C3   C3   C  0 1 N N N 31.171 80.686 52.090 3.328   -2.605 3.586  C3   PS2 36  
PS2 O3   O3   O  0 1 N N N 31.640 81.069 50.799 4.116   -2.008 2.522  O3   PS2 37  
PS2 C11  C11  C  0 1 N N N 32.940 80.619 50.754 5.290   -1.423 2.804  C11  PS2 38  
PS2 O11  O11  O  0 1 N N N 33.169 79.560 50.166 5.693   -1.394 3.943  O11  PS2 39  
PS2 C12  C12  C  0 1 N N N 34.102 81.388 51.439 6.108   -0.803 1.700  C12  PS2 40  
PS2 C13  C13  C  0 1 N N N 35.189 80.414 51.929 7.390   -0.210 2.286  C13  PS2 41  
PS2 C14  C14  C  0 1 N N N 36.529 80.656 51.241 8.220   0.419  1.166  C14  PS2 42  
PS2 C15  C15  C  0 1 N N N 37.000 79.416 50.490 9.503   1.012  1.752  C15  PS2 43  
PS2 C16  C16  C  0 1 N N N 38.465 79.565 50.053 10.332  1.642  0.631  C16  PS2 44  
PS2 C17  C17  C  0 1 N N N 39.331 78.379 50.474 11.615  2.234  1.217  C17  PS2 45  
PS2 C18  C18  C  0 1 N N N 40.449 78.803 51.439 12.445  2.864  0.096  C18  PS2 46  
PS2 C19  C19  C  0 1 N N N 41.475 77.670 51.639 13.728  3.457  0.683  C19  PS2 47  
PS2 C20  C20  C  0 1 N N N 42.849 78.201 52.078 14.557  4.086  -0.438 C20  PS2 48  
PS2 C21  C21  C  0 1 N N N 43.615 77.179 52.948 15.840  4.679  0.148  C21  PS2 49  
PS2 C22  C22  C  0 1 N N N 44.803 77.858 53.613 16.670  5.309  -0.973 C22  PS2 50  
PS2 C23  C23  C  0 1 N N N 45.657 76.870 54.370 17.953  5.902  -0.387 C23  PS2 51  
PS2 C24  C24  C  0 1 N N N 46.877 76.563 53.515 18.782  6.531  -1.507 C24  PS2 52  
PS2 C25  C25  C  0 1 N N N 48.172 77.125 54.083 20.065  7.124  -0.921 C25  PS2 53  
PS2 C26  C26  C  0 1 N N N 48.115 76.962 55.590 20.895  7.753  -2.042 C26  PS2 54  
PS2 H481 1H48 H  0 0 N N N 49.603 69.977 57.066 -19.545 5.901  0.002  H481 PS2 55  
PS2 H482 2H48 H  0 0 N N N 50.758 71.305 57.430 -19.546 5.434  -1.716 H482 PS2 56  
PS2 H483 3H48 H  0 0 N N N 50.649 70.641 55.765 -20.809 4.816  -0.626 H483 PS2 57  
PS2 H471 1H47 H  0 0 N N N 49.479 72.843 55.968 -19.097 3.081  -1.077 H471 PS2 58  
PS2 H472 2H47 H  0 0 N N N 48.401 72.138 57.232 -19.096 3.547  0.640  H472 PS2 59  
PS2 H461 1H46 H  0 0 N N N 47.580 70.505 55.658 -17.195 5.083  0.223  H461 PS2 60  
PS2 H462 2H46 H  0 0 N N N 48.691 71.175 54.365 -17.195 4.617  -1.495 H462 PS2 61  
PS2 H451 1H45 H  0 0 N N N 47.045 72.561 53.760 -16.746 2.263  -0.856 H451 PS2 62  
PS2 H452 2H45 H  0 0 N N N 47.127 73.327 55.381 -16.746 2.730  0.862  H452 PS2 63  
PS2 H441 1H44 H  0 0 N N N 45.041 72.570 55.715 -14.844 4.266  0.444  H441 PS2 64  
PS2 H442 2H44 H  0 0 N N N 45.772 70.875 55.809 -14.845 3.799  -1.273 H442 PS2 65  
PS2 H431 1H43 H  0 0 N N N 44.059 70.548 54.323 -14.396 1.446  -0.634 H431 PS2 66  
PS2 H432 2H43 H  0 0 N N N 45.389 71.019 53.188 -14.395 1.912  1.083  H432 PS2 67  
PS2 H421 1H42 H  0 0 N N N 44.558 73.256 53.037 -12.494 3.448  0.666  H421 PS2 68  
PS2 H422 2H42 H  0 0 N N N 43.346 72.956 54.358 -12.494 2.981  -1.052 H422 PS2 69  
PS2 H411 1H41 H  0 0 N N N 43.091 71.043 52.156 -12.045 0.628  -0.413 H411 PS2 70  
PS2 H412 2H41 H  0 0 N N N 42.927 72.749 51.587 -12.045 1.094  1.305  H412 PS2 71  
PS2 H40  H40  H  0 1 N N N 41.511 72.070 54.124 -10.163 2.688  0.822  H40  PS2 72  
PS2 H39  H39  H  0 1 N N N 40.741 74.237 53.323 -9.717  0.400  1.666  H39  PS2 73  
PS2 H381 1H38 H  0 0 N N N 38.899 72.884 53.585 -7.833  1.960  1.092  H381 PS2 74  
PS2 H382 2H38 H  0 0 N N N 39.037 72.357 51.814 -7.751  1.213  -0.521 H382 PS2 75  
PS2 H371 1H37 H  0 0 N N N 38.040 74.189 51.116 -7.312  -0.993 0.522  H371 PS2 76  
PS2 H372 2H37 H  0 0 N N N 38.971 75.270 52.300 -7.394  -0.246 2.136  H372 PS2 77  
PS2 H361 1H36 H  0 0 N N N 37.139 75.522 53.540 -5.488  1.229  1.550  H361 PS2 78  
PS2 H362 2H36 H  0 0 N N N 36.862 73.705 53.608 -5.407  0.482  -0.064 H362 PS2 79  
PS2 H351 1H35 H  0 0 N N N 35.075 73.953 52.380 -4.967  -1.724 0.980  H351 PS2 80  
PS2 H352 2H35 H  0 0 N N N 36.080 74.734 51.051 -5.049  -0.977 2.593  H352 PS2 81  
PS2 H341 1H34 H  0 0 N N N 35.395 76.806 51.594 -3.144  0.497  2.008  H341 PS2 82  
PS2 H342 2H34 H  0 0 N N N 35.173 76.397 53.379 -3.062  -0.250 0.394  H342 PS2 83  
PS2 H331 1H33 H  0 0 N N N 32.989 76.445 53.003 -2.623  -2.456 1.437  H331 PS2 84  
PS2 H332 2H33 H  0 0 N N N 33.198 74.966 51.926 -2.705  -1.709 3.051  H332 PS2 85  
PS2 H321 1H32 H  0 0 N N N 32.743 76.101 50.119 -0.799  -0.234 2.465  H321 PS2 86  
PS2 H322 2H32 H  0 0 N N N 33.718 77.593 50.679 -0.717  -0.981 0.852  H322 PS2 87  
PS2 H2   H2   H  0 1 N N N 29.834 79.196 51.157 1.497   -3.724 3.782  H2   PS2 88  
PS2 H11  1H1  H  0 1 N N N 29.723 78.989 54.092 2.946   -5.025 2.298  H11  PS2 89  
PS2 H12  2H1  H  0 1 N N N 28.458 79.753 53.033 1.488   -4.533 1.404  H12  PS2 90  
PS2 HO2P HO2P H  0 0 N N N 27.353 80.986 55.878 1.831   -4.217 -1.375 HO2P PS2 91  
PS2 H41  1H4  H  0 1 N N N 30.513 83.456 57.574 5.398   -5.825 -1.663 H41  PS2 92  
PS2 H42  2H4  H  0 1 N N N 29.171 84.281 56.601 4.033   -5.364 -2.708 H42  PS2 93  
PS2 H5   H5   H  0 1 N N N 30.897 84.099 54.660 6.772   -4.020 -2.742 H5   PS2 94  
PS2 HO6  HO6  H  0 1 N N N 32.079 87.325 56.378 7.634   -7.143 -4.289 HO6  PS2 95  
PS2 HN51 1HN5 H  0 0 N N N 33.015 84.387 56.523 5.890   -3.181 -4.794 HN51 PS2 96  
PS2 HN52 2HN5 H  0 0 N N N 32.962 83.629 55.078 4.460   -3.885 -4.508 HN52 PS2 97  
PS2 H31  1H3  H  0 1 N N N 32.059 80.501 52.712 3.907   -3.394 4.067  H31  PS2 98  
PS2 H32  2H3  H  0 1 N N N 30.536 81.497 52.475 3.073   -1.842 4.321  H32  PS2 99  
PS2 H121 1H12 H  0 0 N N N 33.701 81.935 52.305 5.529   -0.014 1.219  H121 PS2 100 
PS2 H122 2H12 H  0 0 N N N 34.546 82.086 50.714 6.363   -1.566 0.965  H122 PS2 101 
PS2 H131 1H13 H  0 0 N N N 34.863 79.391 51.688 7.969   -0.999 2.767  H131 PS2 102 
PS2 H132 2H13 H  0 0 N N N 35.321 80.552 53.012 7.135   0.553  3.022  H132 PS2 103 
PS2 H141 1H14 H  0 0 N N N 37.276 80.900 52.011 7.642   1.208  0.685  H141 PS2 104 
PS2 H142 2H14 H  0 0 N N N 36.416 81.483 50.525 8.475   -0.344 0.430  H142 PS2 105 
PS2 H151 1H15 H  0 0 N N N 36.376 79.288 49.593 10.081  0.223  2.233  H151 PS2 106 
PS2 H152 2H15 H  0 0 N N N 36.910 78.541 51.151 9.248   1.775  2.487  H152 PS2 107 
PS2 H161 1H16 H  0 0 N N N 38.869 80.463 50.543 9.754   2.431  0.150  H161 PS2 108 
PS2 H162 2H16 H  0 0 N N N 38.494 79.644 48.956 10.588  0.879  -0.104 H162 PS2 109 
PS2 H171 1H17 H  0 0 N N N 39.798 77.958 49.572 12.194  1.445  1.698  H171 PS2 110 
PS2 H172 2H17 H  0 0 N N N 38.693 77.637 50.977 11.360  2.997  1.953  H172 PS2 111 
PS2 H181 1H18 H  0 0 N N N 39.997 79.040 52.413 11.867  3.653  -0.384 H181 PS2 112 
PS2 H182 2H18 H  0 0 N N N 40.965 79.681 51.022 12.700  2.101  -0.639 H182 PS2 113 
PS2 H191 1H19 H  0 0 N N N 41.603 77.155 50.676 14.306  2.668  1.163  H191 PS2 114 
PS2 H192 2H19 H  0 0 N N N 41.098 76.989 52.416 13.472  4.220  1.418  H192 PS2 115 
PS2 H201 1H20 H  0 0 N N N 42.687 79.107 52.680 13.979  4.875  -0.919 H201 PS2 116 
PS2 H202 2H20 H  0 0 N N N 43.446 78.415 51.179 14.813  3.323  -1.174 H202 PS2 117 
PS2 H211 1H21 H  0 0 N N N 43.975 76.357 52.312 16.418  3.890  0.629  H211 PS2 118 
PS2 H212 2H21 H  0 0 N N N 42.942 76.781 53.722 15.585  5.442  0.883  H212 PS2 119 
PS2 H221 1H22 H  0 0 N N N 44.420 78.601 54.328 16.092  6.098  -1.454 H221 PS2 120 
PS2 H222 2H22 H  0 0 N N N 45.418 78.335 52.836 16.925  4.546  -1.708 H222 PS2 121 
PS2 H231 1H23 H  0 0 N N N 45.090 75.950 54.575 18.531  5.113  0.094  H231 PS2 122 
PS2 H232 2H23 H  0 0 N N N 45.969 77.301 55.333 17.697  6.665  0.349  H232 PS2 123 
PS2 H241 1H24 H  0 0 N N N 46.717 77.038 52.536 18.204  7.320  -1.988 H241 PS2 124 
PS2 H242 2H24 H  0 0 N N N 46.980 75.470 53.444 19.038  5.768  -2.243 H242 PS2 125 
PS2 H251 1H25 H  0 0 N N N 48.286 78.185 53.812 20.643  6.335  -0.440 H251 PS2 126 
PS2 H252 2H25 H  0 0 N N N 49.034 76.577 53.675 19.810  7.887  -0.186 H252 PS2 127 
PS2 H261 1H26 H  0 0 N N N 47.204 77.442 55.976 21.809  8.176  -1.624 H261 PS2 128 
PS2 H262 2H26 H  0 0 N N N 48.999 77.435 56.043 21.150  6.991  -2.777 H262 PS2 129 
PS2 H263 3H26 H  0 0 N N N 48.101 75.892 55.843 20.316  8.543  -2.523 H263 PS2 130 
# 
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 
PS2 C48 C47  SING N N 1   
PS2 C48 H481 SING N N 2   
PS2 C48 H482 SING N N 3   
PS2 C48 H483 SING N N 4   
PS2 C47 C46  SING N N 5   
PS2 C47 H471 SING N N 6   
PS2 C47 H472 SING N N 7   
PS2 C46 C45  SING N N 8   
PS2 C46 H461 SING N N 9   
PS2 C46 H462 SING N N 10  
PS2 C45 C44  SING N N 11  
PS2 C45 H451 SING N N 12  
PS2 C45 H452 SING N N 13  
PS2 C44 C43  SING N N 14  
PS2 C44 H441 SING N N 15  
PS2 C44 H442 SING N N 16  
PS2 C43 C42  SING N N 17  
PS2 C43 H431 SING N N 18  
PS2 C43 H432 SING N N 19  
PS2 C42 C41  SING N N 20  
PS2 C42 H421 SING N N 21  
PS2 C42 H422 SING N N 22  
PS2 C41 C40  SING N N 23  
PS2 C41 H411 SING N N 24  
PS2 C41 H412 SING N N 25  
PS2 C40 BR2  SING N N 26  
PS2 C40 C39  SING N N 27  
PS2 C40 H40  SING N N 28  
PS2 C39 BR1  SING N N 29  
PS2 C39 C38  SING N N 30  
PS2 C39 H39  SING N N 31  
PS2 C38 C37  SING N N 32  
PS2 C38 H381 SING N N 33  
PS2 C38 H382 SING N N 34  
PS2 C37 C36  SING N N 35  
PS2 C37 H371 SING N N 36  
PS2 C37 H372 SING N N 37  
PS2 C36 C35  SING N N 38  
PS2 C36 H361 SING N N 39  
PS2 C36 H362 SING N N 40  
PS2 C35 C34  SING N N 41  
PS2 C35 H351 SING N N 42  
PS2 C35 H352 SING N N 43  
PS2 C34 C33  SING N N 44  
PS2 C34 H341 SING N N 45  
PS2 C34 H342 SING N N 46  
PS2 C33 C32  SING N N 47  
PS2 C33 H331 SING N N 48  
PS2 C33 H332 SING N N 49  
PS2 C32 C31  SING N N 50  
PS2 C32 H321 SING N N 51  
PS2 C32 H322 SING N N 52  
PS2 C31 O31  DOUB N N 53  
PS2 C31 O2   SING N N 54  
PS2 O2  C2   SING N N 55  
PS2 C2  C1   SING N N 56  
PS2 C2  C3   SING N N 57  
PS2 C2  H2   SING N N 58  
PS2 C1  O3P  SING N N 59  
PS2 C1  H11  SING N N 60  
PS2 C1  H12  SING N N 61  
PS2 O3P P    SING N N 62  
PS2 P   O1P  DOUB N N 63  
PS2 P   O2P  SING N N 64  
PS2 P   O4P  SING N N 65  
PS2 O2P HO2P SING N N 66  
PS2 O4P C4   SING N N 67  
PS2 C4  C5   SING N N 68  
PS2 C4  H41  SING N N 69  
PS2 C4  H42  SING N N 70  
PS2 C5  C6   SING N N 71  
PS2 C5  N5   SING N N 72  
PS2 C5  H5   SING N N 73  
PS2 C6  O7   DOUB N N 74  
PS2 C6  O6   SING N N 75  
PS2 O6  HO6  SING N N 76  
PS2 N5  HN51 SING N N 77  
PS2 N5  HN52 SING N N 78  
PS2 C3  O3   SING N N 79  
PS2 C3  H31  SING N N 80  
PS2 C3  H32  SING N N 81  
PS2 O3  C11  SING N N 82  
PS2 C11 O11  DOUB N N 83  
PS2 C11 C12  SING N N 84  
PS2 C12 C13  SING N N 85  
PS2 C12 H121 SING N N 86  
PS2 C12 H122 SING N N 87  
PS2 C13 C14  SING N N 88  
PS2 C13 H131 SING N N 89  
PS2 C13 H132 SING N N 90  
PS2 C14 C15  SING N N 91  
PS2 C14 H141 SING N N 92  
PS2 C14 H142 SING N N 93  
PS2 C15 C16  SING N N 94  
PS2 C15 H151 SING N N 95  
PS2 C15 H152 SING N N 96  
PS2 C16 C17  SING N N 97  
PS2 C16 H161 SING N N 98  
PS2 C16 H162 SING N N 99  
PS2 C17 C18  SING N N 100 
PS2 C17 H171 SING N N 101 
PS2 C17 H172 SING N N 102 
PS2 C18 C19  SING N N 103 
PS2 C18 H181 SING N N 104 
PS2 C18 H182 SING N N 105 
PS2 C19 C20  SING N N 106 
PS2 C19 H191 SING N N 107 
PS2 C19 H192 SING N N 108 
PS2 C20 C21  SING N N 109 
PS2 C20 H201 SING N N 110 
PS2 C20 H202 SING N N 111 
PS2 C21 C22  SING N N 112 
PS2 C21 H211 SING N N 113 
PS2 C21 H212 SING N N 114 
PS2 C22 C23  SING N N 115 
PS2 C22 H221 SING N N 116 
PS2 C22 H222 SING N N 117 
PS2 C23 C24  SING N N 118 
PS2 C23 H231 SING N N 119 
PS2 C23 H232 SING N N 120 
PS2 C24 C25  SING N N 121 
PS2 C24 H241 SING N N 122 
PS2 C24 H242 SING N N 123 
PS2 C25 C26  SING N N 124 
PS2 C25 H251 SING N N 125 
PS2 C25 H252 SING N N 126 
PS2 C26 H261 SING N N 127 
PS2 C26 H262 SING N N 128 
PS2 C26 H263 SING N N 129 
# 
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 
PS2 SMILES           ACDLabs              10.04 O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC(Br)C(Br)CCCCCCCC 
PS2 InChI            InChI                1.02b 
InChI=1/C40H76Br2NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-38(44)50-31-34(32-51-54(48,49)52-33-37(43)40(46)47)53-39(45)30-26-22-18-20-24-28-36(42)35(41)27-23-19-10-8-6-4-2/h34-37H,3-33,43H2,1-2H3,(H,46,47)(H,48,49)/t34-,35+,36+,37+/m1/s1/f/h46,48H 
PS2 InChIKey         InChI                1.02b HQCXPRBKTHCWQI-FVEZNLTLDK 
PS2 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC 
PS2 SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCC[CH](Br)[CH](Br)CCCCCCCC 
PS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC[C@@H]([C@H](CCCCCCCC)Br)Br 
PS2 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br 
# 
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 
PS2 "SYSTEMATIC NAME" ACDLabs              10.04 O-[(S)-{[(2R)-2-{[(9S,10S)-9,10-dibromooctadecanoyl]oxy}-3-(hexadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine              
PS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[[(2R)-2-[(9S,10S)-9,10-dibromooctadecanoyl]oxy-3-hexadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid" 
# 
