data_PGK
# 
_chem_comp.id                                    PGK 
_chem_comp.name                                  "(1R)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H77 Br2 O10 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "DIBROMINATED PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)] (SODIUM SALT)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-06 
_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                        908.815 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PGK 
_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 
PGK C48  C48  C  0 1 N N N 50.333 70.618 57.126 -19.643 5.152  -0.452 C48  PGK 1   
PGK C47  C47  C  0 1 N N N 49.633 71.481 56.057 -18.774 3.921  -0.186 C47  PGK 2   
PGK C46  C46  C  0 1 N N N 48.186 71.795 56.400 -17.297 4.309  -0.278 C46  PGK 3   
PGK C45  C45  C  0 1 N N N 47.420 72.047 55.119 -16.429 3.078  -0.012 C45  PGK 4   
PGK C44  C44  C  0 1 N N N 45.974 71.480 55.125 -14.952 3.466  -0.104 C44  PGK 5   
PGK C43  C43  C  0 1 N N N 45.133 72.161 54.023 -14.083 2.235  0.162  C43  PGK 6   
PGK C42  C42  C  0 1 N N N 43.724 71.600 53.905 -12.606 2.623  0.070  C42  PGK 7   
PGK C41  C41  C  0 1 N N N 42.828 72.706 53.316 -11.738 1.391  0.336  C41  PGK 8   
PGK C40  C40  C  0 1 N N S 41.314 72.469 53.478 -10.261 1.779  0.244  C40  PGK 9   
PGK BR2  BR2  BR 0 0 N N N 40.791 70.991 52.349 -9.840  2.324  -1.598 BR2  PGK 10  
PGK C39  C39  C  0 1 N N S 40.525 73.646 52.990 -9.393  0.580  0.632  C39  PGK 11  
PGK BR1  BR1  BR 0 0 N N N 41.280 73.867 51.239 -9.756  -0.914 -0.593 BR1  PGK 12  
PGK C38  C38  C  0 1 N N N 39.052 73.346 52.881 -7.916  0.968  0.540  C38  PGK 13  
PGK C37  C37  C  0 1 N N N 38.199 74.596 52.612 -7.052  -0.189 1.046  C37  PGK 14  
PGK C36  C36  C  0 1 N N N 36.749 74.325 53.022 -5.575  0.199  0.954  C36  PGK 15  
PGK C35  C35  C  0 1 N N N 35.819 75.479 52.684 -4.711  -0.957 1.460  C35  PGK 16  
PGK C34  C34  C  0 1 N N N 34.638 74.964 51.882 -3.234  -0.569 1.368  C34  PGK 17  
PGK C33  C33  C  0 1 N N N 33.870 76.104 51.208 -2.371  -1.726 1.874  C33  PGK 18  
PGK C32  C32  C  0 1 N N N 32.580 76.387 51.975 -0.893  -1.338 1.782  C32  PGK 19  
PGK C31  C31  C  0 1 N N N 31.796 77.543 51.349 -0.043  -2.478 2.281  C31  PGK 20  
PGK O31  O31  O  0 1 N N N 32.187 78.066 50.314 -0.564  -3.496 2.670  O31  PGK 21  
PGK O2   O2   O  0 1 N N N 30.666 78.015 51.947 1.295   -2.362 2.293  O2   PGK 22  
PGK C2   C2   C  0 1 N N R 30.526 79.399 51.732 2.114   -3.460 2.773  C2   PGK 23  
PGK C1   C1   C  0 1 N N N 29.276 79.840 52.436 2.461   -4.386 1.606  C1   PGK 24  
PGK O3P  O3P  O  0 1 N N N 29.566 80.070 53.808 3.280   -3.685 0.668  O3P  PGK 25  
PGK P    P    P  0 1 N N S 28.582 80.973 54.753 3.605   -4.714 -0.527 P    PGK 26  
PGK O1P  O1P  O  0 1 N N N 27.390 81.553 53.816 4.209   -5.944 0.032  O1P  PGK 27  
PGK O2P  O2P  O  0 1 N N N 28.027 80.174 55.891 2.242   -5.088 -1.298 O2P  PGK 28  
PGK O4P  O4P  O  0 1 N N N 29.614 82.203 55.150 4.635   -4.031 -1.558 O4P  PGK 29  
PGK C4   C4   C  0 1 N N N 29.990 82.520 56.505 4.974   -5.027 -2.524 C4   PGK 30  
PGK C5   C5   C  0 1 N N R 28.759 82.874 57.348 5.956   -4.440 -3.540 C5   PGK 31  
PGK O5   O5   O  0 1 N N N 28.321 84.226 57.063 5.311   -3.401 -4.280 O5   PGK 32  
PGK C6   C6   C  0 1 N N N 29.053 82.662 58.832 6.415   -5.539 -4.500 C6   PGK 33  
PGK O6   O6   O  0 1 N N N 28.723 81.323 59.199 7.418   -5.019 -5.375 O6   PGK 34  
PGK C3   C3   C  0 1 N N N 31.561 80.185 52.474 3.403   -2.905 3.384  C3   PGK 35  
PGK O3   O3   O  0 1 N N N 31.736 81.449 51.859 4.191   -2.261 2.348  O3   PGK 36  
PGK C11  C11  C  0 1 N N N 32.902 81.488 51.156 5.371   -1.699 2.655  C11  PGK 37  
PGK O11  O11  O  0 1 N N N 32.957 82.114 50.084 5.776   -1.728 3.793  O11  PGK 38  
PGK C12  C12  C  0 1 N N N 34.103 80.747 51.758 6.189   -1.031 1.580  C12  PGK 39  
PGK C13  C13  C  0 1 N N N 35.333 80.705 50.852 7.478   -0.476 2.191  C13  PGK 40  
PGK C14  C14  C  0 1 N N N 36.482 80.115 51.644 8.309   0.202  1.100  C14  PGK 41  
PGK C15  C15  C  0 1 N N N 37.631 79.718 50.737 9.597   0.757  1.710  C15  PGK 42  
PGK C16  C16  C  0 1 N N N 38.585 78.858 51.560 10.428  1.435  0.619  C16  PGK 43  
PGK C17  C17  C  0 1 N N N 39.914 78.635 50.861 11.716  1.990  1.230  C17  PGK 44  
PGK C18  C18  C  0 1 N N N 40.754 77.663 51.685 12.547  2.668  0.139  C18  PGK 45  
PGK C19  C19  C  0 1 N N N 42.092 78.296 52.054 13.836  3.223  0.749  C19  PGK 46  
PGK C20  C20  C  0 1 N N N 43.133 77.212 52.333 14.666  3.901  -0.342 C20  PGK 47  
PGK C21  C21  C  0 1 N N N 44.063 77.601 53.474 15.955  4.456  0.269  C21  PGK 48  
PGK C22  C22  C  0 1 N N N 45.040 76.467 53.684 16.786  5.134  -0.822 C22  PGK 49  
PGK C23  C23  C  0 1 N N N 46.142 76.861 54.649 18.074  5.688  -0.212 C23  PGK 50  
PGK C24  C24  C  0 1 N N N 47.415 77.170 53.879 18.905  6.367  -1.303 C24  PGK 51  
PGK C25  C25  C  0 1 N N N 48.588 77.262 54.804 20.193  6.921  -0.692 C25  PGK 52  
PGK C26  C26  C  0 1 N N N 48.360 76.446 56.082 21.024  7.599  -1.783 C26  PGK 53  
PGK H481 1H48 H  0 0 N N N 49.699 70.560 58.023 -20.695 4.876  -0.387 H481 PGK 54  
PGK H482 2H48 H  0 0 N N N 51.300 71.073 57.389 -19.422 5.920  0.289  H482 PGK 55  
PGK H483 3H48 H  0 0 N N N 50.500 69.606 56.729 -19.430 5.538  -1.449 H483 PGK 56  
PGK H471 1H47 H  0 0 N N N 49.633 70.908 55.118 -18.995 3.153  -0.928 H471 PGK 57  
PGK H472 2H47 H  0 0 N N N 50.181 72.431 55.967 -18.987 3.535  0.811  H472 PGK 58  
PGK H461 1H46 H  0 0 N N N 48.141 72.688 57.041 -17.076 5.077  0.463  H461 PGK 59  
PGK H462 2H46 H  0 0 N N N 47.740 70.944 56.936 -17.084 4.695  -1.275 H462 PGK 60  
PGK H451 1H45 H  0 0 N N N 47.963 71.531 54.314 -16.650 2.310  -0.754 H451 PGK 61  
PGK H452 2H45 H  0 0 N N N 47.358 73.135 54.969 -16.641 2.692  0.985  H452 PGK 62  
PGK H441 1H44 H  0 0 N N N 45.513 71.678 56.104 -14.731 4.233  0.637  H441 PGK 63  
PGK H442 2H44 H  0 0 N N N 46.008 70.397 54.938 -14.739 3.852  -1.101 H442 PGK 64  
PGK H431 1H43 H  0 0 N N N 45.640 71.977 53.064 -14.304 1.467  -0.580 H431 PGK 65  
PGK H432 2H43 H  0 0 N N N 45.057 73.232 54.262 -14.296 1.849  1.159  H432 PGK 66  
PGK H421 1H42 H  0 0 N N N 43.351 71.287 54.891 -12.385 3.390  0.811  H421 PGK 67  
PGK H422 2H42 H  0 0 N N N 43.722 70.721 53.244 -12.393 3.008  -0.927 H422 PGK 68  
PGK H411 1H41 H  0 0 N N N 43.027 72.725 52.234 -11.959 0.624  -0.406 H411 PGK 69  
PGK H412 2H41 H  0 0 N N N 43.076 73.647 53.830 -11.951 1.005  1.333  H412 PGK 70  
PGK H40  H40  H  0 1 N N N 41.119 72.286 54.545 -10.060 2.608  0.923  H40  PGK 71  
PGK H39  H39  H  0 1 N N N 40.583 74.521 53.654 -9.627  0.278  1.653  H39  PGK 72  
PGK H381 1H38 H  0 0 N N N 38.729 72.928 53.846 -7.734  1.852  1.151  H381 PGK 73  
PGK H382 2H38 H  0 0 N N N 38.904 72.642 52.049 -7.661  1.185  -0.498 H382 PGK 74  
PGK H371 1H37 H  0 0 N N N 38.236 74.841 51.540 -7.235  -1.073 0.435  H371 PGK 75  
PGK H372 2H37 H  0 0 N N N 38.593 75.441 53.196 -7.307  -0.405 2.083  H372 PGK 76  
PGK H361 1H36 H  0 0 N N N 36.730 74.189 54.113 -5.393  1.083  1.565  H361 PGK 77  
PGK H362 2H36 H  0 0 N N N 36.399 73.429 52.489 -5.321  0.416  -0.084 H362 PGK 78  
PGK H351 1H35 H  0 0 N N N 36.366 76.226 52.090 -4.894  -1.841 0.849  H351 PGK 79  
PGK H352 2H35 H  0 0 N N N 35.456 75.941 53.614 -4.966  -1.174 2.498  H352 PGK 80  
PGK H341 1H34 H  0 0 N N N 33.953 74.448 52.571 -3.052  0.315  1.979  H341 PGK 81  
PGK H342 2H34 H  0 0 N N N 35.010 74.281 51.104 -2.980  -0.353 0.330  H342 PGK 82  
PGK H331 1H33 H  0 0 N N N 33.622 75.813 50.177 -2.553  -2.610 1.263  H331 PGK 83  
PGK H332 2H33 H  0 0 N N N 34.495 77.009 51.200 -2.625  -1.943 2.912  H332 PGK 84  
PGK H321 1H32 H  0 0 N N N 32.845 76.667 53.005 -0.711  -0.454 2.393  H321 PGK 85  
PGK H322 2H32 H  0 0 N N N 31.953 75.484 51.959 -0.639  -1.122 0.745  H322 PGK 86  
PGK H2   H2   H  0 1 N N N 30.567 79.559 50.644 1.565   -4.019 3.530  H2   PGK 87  
PGK H11  1H1  H  0 1 N N N 28.508 79.057 52.348 3.000   -5.256 1.981  H11  PGK 88  
PGK H12  2H1  H  0 1 N N N 28.904 80.768 51.978 1.544   -4.711 1.115  H12  PGK 89  
PGK HO2P HO2P H  0 0 N N N 27.909 79.272 55.617 1.881   -4.261 -1.645 HO2P PGK 90  
PGK H41  1H4  H  0 1 N N N 30.666 83.388 56.488 5.436   -5.878 -2.022 H41  PGK 91  
PGK H42  2H4  H  0 1 N N N 30.490 81.647 56.951 4.071   -5.356 -3.039 H42  PGK 92  
PGK H5   H5   H  0 1 N N N 27.931 82.201 57.079 6.819   -4.031 -3.016 H5   PGK 93  
PGK HO5  HO5  H  0 1 N N N 28.225 84.707 57.877 4.554   -3.804 -4.727 HO5  PGK 94  
PGK H61  1H6  H  0 1 N N N 28.450 83.363 59.428 6.827   -6.371 -3.929 H61  PGK 95  
PGK H62  2H6  H  0 1 N N N 30.122 82.841 59.022 5.565   -5.887 -5.088 H62  PGK 96  
PGK HO6  HO6  H  0 1 N N N 28.650 80.789 58.417 7.680   -5.742 -5.962 HO6  PGK 97  
PGK H31  1H3  H  0 1 N N N 32.515 79.637 52.456 3.977   -3.720 3.824  H31  PGK 98  
PGK H32  2H3  H  0 1 N N N 31.234 80.328 53.514 3.155   -2.177 4.157  H32  PGK 99  
PGK H121 1H12 H  0 0 N N N 33.788 79.705 51.915 5.615   -0.215 1.140  H121 PGK 100 
PGK H122 2H12 H  0 0 N N N 34.386 81.261 52.689 6.437   -1.759 0.808  H122 PGK 101 
PGK H131 1H13 H  0 0 N N N 35.588 81.719 50.510 8.052   -1.292 2.631  H131 PGK 102 
PGK H132 2H13 H  0 0 N N N 35.127 80.082 49.969 7.229   0.252  2.964  H132 PGK 103 
PGK H141 1H14 H  0 0 N N N 36.121 79.215 52.162 7.734   1.017  0.660  H141 PGK 104 
PGK H142 2H14 H  0 0 N N N 36.840 80.866 52.364 8.557   -0.526 0.327  H142 PGK 105 
PGK H151 1H15 H  0 0 N N N 38.147 80.610 50.352 10.171  -0.059 2.150  H151 PGK 106 
PGK H152 2H15 H  0 0 N N N 37.254 79.148 49.875 9.349   1.485  2.483  H152 PGK 107 
PGK H161 1H16 H  0 0 N N N 38.112 77.876 51.705 9.854   2.250  0.179  H161 PGK 108 
PGK H162 2H16 H  0 0 N N N 38.775 79.366 52.517 10.676  0.707  -0.153 H162 PGK 109 
PGK H171 1H17 H  0 0 N N N 40.446 79.593 50.762 12.290  1.174  1.670  H171 PGK 110 
PGK H172 2H17 H  0 0 N N N 39.738 78.214 49.860 11.468  2.717  2.003  H172 PGK 111 
PGK H181 1H18 H  0 0 N N N 40.940 76.758 51.089 11.973  3.483  -0.301 H181 PGK 112 
PGK H182 2H18 H  0 0 N N N 40.210 77.407 52.606 12.795  1.940  -0.634 H182 PGK 113 
PGK H191 1H19 H  0 0 N N N 41.961 78.908 52.958 14.410  2.407  1.189  H191 PGK 114 
PGK H192 2H19 H  0 0 N N N 42.438 78.923 51.219 13.587  3.950  1.522  H192 PGK 115 
PGK H201 1H20 H  0 0 N N N 43.740 77.078 51.426 14.092  4.716  -0.782 H201 PGK 116 
PGK H202 2H20 H  0 0 N N N 42.611 76.283 52.605 14.915  3.173  -1.114 H202 PGK 117 
PGK H211 1H21 H  0 0 N N N 43.486 77.784 54.392 16.529  3.640  0.709  H211 PGK 118 
PGK H212 2H21 H  0 0 N N N 44.606 78.523 53.219 15.707  5.183  1.042  H212 PGK 119 
PGK H221 1H22 H  0 0 N N N 45.498 76.218 52.715 16.212  5.949  -1.262 H221 PGK 120 
PGK H222 2H22 H  0 0 N N N 44.499 75.603 54.096 17.034  4.406  -1.595 H222 PGK 121 
PGK H231 1H23 H  0 0 N N N 46.331 76.029 55.344 18.648  4.873  0.228  H231 PGK 122 
PGK H232 2H23 H  0 0 N N N 45.831 77.753 55.213 17.826  6.416  0.561  H232 PGK 123 
PGK H241 1H24 H  0 0 N N N 47.292 78.136 53.368 18.331  7.182  -1.743 H241 PGK 124 
PGK H242 2H24 H  0 0 N N N 47.596 76.367 53.149 19.153  5.639  -2.075 H242 PGK 125 
PGK H251 1H25 H  0 0 N N N 48.725 78.316 55.086 20.768  6.106  -0.252 H251 PGK 126 
PGK H252 2H25 H  0 0 N N N 49.478 76.872 54.288 19.945  7.649  0.081  H252 PGK 127 
PGK H261 1H26 H  0 0 N N N 47.417 76.760 56.554 21.942  7.995  -1.348 H261 PGK 128 
PGK H262 2H26 H  0 0 N N N 49.194 76.616 56.779 21.273  6.872  -2.556 H262 PGK 129 
PGK H263 3H26 H  0 0 N N N 48.305 75.377 55.830 20.450  8.415  -2.223 H263 PGK 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 
PGK C48 C47  SING N N 1   
PGK C48 H481 SING N N 2   
PGK C48 H482 SING N N 3   
PGK C48 H483 SING N N 4   
PGK C47 C46  SING N N 5   
PGK C47 H471 SING N N 6   
PGK C47 H472 SING N N 7   
PGK C46 C45  SING N N 8   
PGK C46 H461 SING N N 9   
PGK C46 H462 SING N N 10  
PGK C45 C44  SING N N 11  
PGK C45 H451 SING N N 12  
PGK C45 H452 SING N N 13  
PGK C44 C43  SING N N 14  
PGK C44 H441 SING N N 15  
PGK C44 H442 SING N N 16  
PGK C43 C42  SING N N 17  
PGK C43 H431 SING N N 18  
PGK C43 H432 SING N N 19  
PGK C42 C41  SING N N 20  
PGK C42 H421 SING N N 21  
PGK C42 H422 SING N N 22  
PGK C41 C40  SING N N 23  
PGK C41 H411 SING N N 24  
PGK C41 H412 SING N N 25  
PGK C40 BR2  SING N N 26  
PGK C40 C39  SING N N 27  
PGK C40 H40  SING N N 28  
PGK C39 BR1  SING N N 29  
PGK C39 C38  SING N N 30  
PGK C39 H39  SING N N 31  
PGK C38 C37  SING N N 32  
PGK C38 H381 SING N N 33  
PGK C38 H382 SING N N 34  
PGK C37 C36  SING N N 35  
PGK C37 H371 SING N N 36  
PGK C37 H372 SING N N 37  
PGK C36 C35  SING N N 38  
PGK C36 H361 SING N N 39  
PGK C36 H362 SING N N 40  
PGK C35 C34  SING N N 41  
PGK C35 H351 SING N N 42  
PGK C35 H352 SING N N 43  
PGK C34 C33  SING N N 44  
PGK C34 H341 SING N N 45  
PGK C34 H342 SING N N 46  
PGK C33 C32  SING N N 47  
PGK C33 H331 SING N N 48  
PGK C33 H332 SING N N 49  
PGK C32 C31  SING N N 50  
PGK C32 H321 SING N N 51  
PGK C32 H322 SING N N 52  
PGK C31 O31  DOUB N N 53  
PGK C31 O2   SING N N 54  
PGK O2  C2   SING N N 55  
PGK C2  C1   SING N N 56  
PGK C2  C3   SING N N 57  
PGK C2  H2   SING N N 58  
PGK C1  O3P  SING N N 59  
PGK C1  H11  SING N N 60  
PGK C1  H12  SING N N 61  
PGK O3P P    SING N N 62  
PGK P   O1P  DOUB N N 63  
PGK P   O2P  SING N N 64  
PGK P   O4P  SING N N 65  
PGK O2P HO2P SING N N 66  
PGK O4P C4   SING N N 67  
PGK C4  C5   SING N N 68  
PGK C4  H41  SING N N 69  
PGK C4  H42  SING N N 70  
PGK C5  O5   SING N N 71  
PGK C5  C6   SING N N 72  
PGK C5  H5   SING N N 73  
PGK O5  HO5  SING N N 74  
PGK C6  O6   SING N N 75  
PGK C6  H61  SING N N 76  
PGK C6  H62  SING N N 77  
PGK O6  HO6  SING N N 78  
PGK C3  O3   SING N N 79  
PGK C3  H31  SING N N 80  
PGK C3  H32  SING N N 81  
PGK O3  C11  SING N N 82  
PGK C11 O11  DOUB N N 83  
PGK C11 C12  SING N N 84  
PGK C12 C13  SING N N 85  
PGK C12 H121 SING N N 86  
PGK C12 H122 SING N N 87  
PGK C13 C14  SING N N 88  
PGK C13 H131 SING N N 89  
PGK C13 H132 SING N N 90  
PGK C14 C15  SING N N 91  
PGK C14 H141 SING N N 92  
PGK C14 H142 SING N N 93  
PGK C15 C16  SING N N 94  
PGK C15 H151 SING N N 95  
PGK C15 H152 SING N N 96  
PGK C16 C17  SING N N 97  
PGK C16 H161 SING N N 98  
PGK C16 H162 SING N N 99  
PGK C17 C18  SING N N 100 
PGK C17 H171 SING N N 101 
PGK C17 H172 SING N N 102 
PGK C18 C19  SING N N 103 
PGK C18 H181 SING N N 104 
PGK C18 H182 SING N N 105 
PGK C19 C20  SING N N 106 
PGK C19 H191 SING N N 107 
PGK C19 H192 SING N N 108 
PGK C20 C21  SING N N 109 
PGK C20 H201 SING N N 110 
PGK C20 H202 SING N N 111 
PGK C21 C22  SING N N 112 
PGK C21 H211 SING N N 113 
PGK C21 H212 SING N N 114 
PGK C22 C23  SING N N 115 
PGK C22 H221 SING N N 116 
PGK C22 H222 SING N N 117 
PGK C23 C24  SING N N 118 
PGK C23 H231 SING N N 119 
PGK C23 H232 SING N N 120 
PGK C24 C25  SING N N 121 
PGK C24 H241 SING N N 122 
PGK C24 H242 SING N N 123 
PGK C25 C26  SING N N 124 
PGK C25 H251 SING N N 125 
PGK C25 H252 SING N N 126 
PGK C26 H261 SING N N 127 
PGK C26 H262 SING N N 128 
PGK 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 
PGK SMILES           ACDLabs              10.04 BrC(CCCCCCCC)C(Br)CCCCCCCC(=O)OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCCCCCCCCCC 
PGK InChI            InChI                1.02b 
InChI=1/C40H77Br2O10P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-39(45)49-33-36(34-51-53(47,48)50-32-35(44)31-43)52-40(46)30-26-22-18-20-24-28-38(42)37(41)27-23-19-10-8-6-4-2/h35-38,43-44H,3-34H2,1-2H3,(H,47,48)/t35-,36-,37+,38+/m1/s1/f/h47H 
PGK InChIKey         InChI                1.02b SZYLEOPJERUXOZ-UKUUECKADX 
PGK SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC 
PGK SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCC[CH](Br)[CH](Br)CCCCCCCC 
PGK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC[C@@H]([C@H](CCCCCCCC)Br)Br 
PGK SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)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 
PGK "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-2-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9S,10S)-9,10-dibromooctadecanoate" 
PGK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (9S,10S)-9,10-dibromooctadecanoate"            
# 
