data_8PE
# 
_chem_comp.id                                    8PE 
_chem_comp.name                                  "(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H74 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-SN-PHOSPHATIDYLETHANOLAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-28 
_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                        691.959 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8PE 
_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        3CX5 
_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 
8PE P    P    P 0 1 N N S 33.199 5.938   79.609 -1.464  4.159  1.580  P    8PE 1   
8PE N    N    N 0 1 N N N 35.548 9.662   80.668 2.515   2.712  2.780  N    8PE 2   
8PE O11  O11  O 0 1 N N N 33.160 4.438   79.141 -1.898  3.439  0.207  O11  8PE 3   
8PE O12  O12  O 0 1 N N N 33.202 6.852   78.338 -1.007  5.536  1.292  O12  8PE 4   
8PE O13  O13  O 0 1 N N N 34.516 6.089   80.495 -0.267  3.329  2.266  O13  8PE 5   
8PE O14  O14  O 0 1 N N N 31.900 6.276   80.399 -2.724  4.210  2.581  O14  8PE 6   
8PE C11  C11  C 0 1 N N N 34.730 7.383   81.041 0.408   3.769  3.446  C11  8PE 7   
8PE C12  C12  C 0 1 N N N 35.557 8.291   80.114 1.485   2.750  3.827  C12  8PE 8   
8PE C1   C1   C 0 1 N N N 33.158 3.440   80.079 -2.865  3.990  -0.689 C1   8PE 9   
8PE C2   C2   C 0 1 N N R 32.422 2.175   79.546 -3.040  3.057  -1.888 C2   8PE 10  
8PE C3   C3   C 0 1 N N N 31.808 2.177   78.116 -1.679  2.804  -2.540 C3   8PE 11  
8PE O31  O31  O 0 1 N N N 31.220 0.859   78.005 -0.751  2.299  -1.544 O31  8PE 12  
8PE O32  O32  O 0 1 N N N 30.442 1.167   75.902 0.803   2.201  -3.112 O32  8PE 13  
8PE C31  C31  C 0 1 N N N 30.578 0.513   76.844 0.497   2.025  -1.956 C31  8PE 14  
8PE C32  C32  C 0 1 N N N 30.006 -0.865  76.836 1.515   1.498  -0.979 C32  8PE 15  
8PE C33  C33  C 0 1 N N N 30.822 -1.882  77.583 2.845   1.270  -1.700 C33  8PE 16  
8PE C34  C34  C 0 1 N N N 29.938 -3.038  77.982 3.878   0.735  -0.707 C34  8PE 17  
8PE C35  C35  C 0 1 N N N 29.991 -4.146  76.953 5.208   0.508  -1.428 C35  8PE 18  
8PE C36  C36  C 0 1 N N N 29.931 -5.506  77.629 6.242   -0.028 -0.435 C36  8PE 19  
8PE C37  C37  C 0 1 N N N 30.843 -6.463  76.878 7.572   -0.255 -1.157 C37  8PE 20  
8PE C38  C38  C 0 1 N N N 30.242 -7.871  76.794 8.606   -0.791 -0.164 C38  8PE 21  
8PE C39  C39  C 0 1 N N N 28.764 -7.871  76.350 9.936   -1.018 -0.885 C39  8PE 22  
8PE C3A  C3A  C 0 1 N N N 27.847 -8.388  77.458 10.969  -1.553 0.108  C3A  8PE 23  
8PE C3B  C3B  C 0 1 N N N 26.461 -8.603  76.942 12.299  -1.781 -0.614 C3B  8PE 24  
8PE C3C  C3C  C 0 1 N N N 25.944 -7.333  76.371 13.333  -2.316 0.379  C3C  8PE 25  
8PE C3D  C3D  C 0 1 N N N 24.492 -7.281  76.602 14.663  -2.543 -0.342 C3D  8PE 26  
8PE C3E  C3E  C 0 1 N N N 23.896 -7.833  75.371 15.697  -3.079 0.650  C3E  8PE 27  
8PE C3F  C3F  C 0 1 N N N 22.547 -7.239  75.137 17.027  -3.306 -0.071 C3F  8PE 28  
8PE C3G  C3G  C 0 1 N N N 21.903 -7.926  73.966 18.060  -3.842 0.922  C3G  8PE 29  
8PE C3H  C3H  C 0 1 N N N 20.391 -7.895  74.121 19.390  -4.069 0.201  C3H  8PE 30  
8PE C3I  C3I  C 0 1 N N N 19.791 -8.825  73.070 20.424  -4.604 1.194  C3I  8PE 31  
8PE O21  O21  O 0 1 N N N 33.336 1.060   79.615 -3.604  1.796  -1.442 O21  8PE 32  
8PE O22  O22  O 0 1 N N N 32.797 1.013   81.936 -5.620  2.634  -1.781 O22  8PE 33  
8PE C21  C21  C 0 1 N N N 33.398 0.581   80.966 -4.943  1.697  -1.430 C21  8PE 34  
8PE C22  C22  C 0 1 N N N 34.336 -0.597  81.145 -5.600  0.419  -0.979 C22  8PE 35  
8PE C23  C23  C 0 1 N N N 33.808 -1.851  80.434 -7.121  0.571  -1.061 C23  8PE 36  
8PE C24  C24  C 0 1 N N N 33.867 -3.091  81.344 -7.788  -0.728 -0.603 C24  8PE 37  
8PE C25  C25  C 0 1 N N N 33.061 -4.236  80.673 -9.308  -0.576 -0.685 C25  8PE 38  
8PE C26  C26  C 0 1 N N N 32.619 -5.349  81.647 -9.976  -1.874 -0.227 C26  8PE 39  
8PE C27  C27  C 0 1 N N N 31.978 -6.434  80.778 -11.496 -1.722 -0.309 C27  8PE 40  
8PE C28  C28  C 0 1 N N N 31.718 -7.757  81.519 -12.164 -3.020 0.149  C28  8PE 41  
8PE C29  C29  C 0 1 N N N 31.260 -8.801  80.461 -13.684 -2.868 0.068  C29  8PE 42  
8PE C2A  C2A  C 0 1 N N N 31.509 -10.267 80.867 -14.352 -4.166 0.525  C2A  8PE 43  
8PE C2B  C2B  C 0 1 N N N 31.875 -11.010 79.566 -15.872 -4.014 0.444  C2B  8PE 44  
8PE C2C  C2C  C 0 1 N N N 31.058 -12.339 79.440 -16.540 -5.313 0.901  C2C  8PE 45  
8PE C2D  C2D  C 0 1 N N N 31.809 -13.496 80.172 -18.060 -5.161 0.820  C2D  8PE 46  
8PE C2E  C2E  C 0 1 N N N 31.190 -14.890 79.888 -18.728 -6.459 1.278  C2E  8PE 47  
8PE HN   HN   H 0 1 N N N 35.546 9.618   81.667 3.238   2.047  3.009  HN   8PE 48  
8PE HNA  HNA  H 0 1 N N N 36.363 10.152  80.358 2.108   2.510  1.880  HNA  8PE 49  
8PE HO14 HO14 H 0 0 N N N 32.101 6.345   81.325 -3.077  3.340  2.813  HO14 8PE 50  
8PE H11  H11  H 0 1 N N N 33.751 7.856   81.207 0.874   4.736  3.259  H11  8PE 51  
8PE H11A H11A H 0 0 N N N 35.294 7.261   81.978 -0.308  3.862  4.262  H11A 8PE 52  
8PE H12  H12  H 0 1 N N N 35.117 8.294   79.106 1.033   1.764  3.928  H12  8PE 53  
8PE H12A H12A H 0 0 N N N 36.590 7.919   80.048 1.940   3.040  4.774  H12A 8PE 54  
8PE H1   H1   H 0 1 N N N 34.198 3.174   80.320 -3.818  4.100  -0.172 H1   8PE 55  
8PE H1A  H1A  H 0 1 N N N 32.632 3.801   80.975 -2.525  4.967  -1.035 H1A  8PE 56  
8PE H2   H2   H 0 1 N N N 31.540 2.124   80.202 -3.710  3.519  -2.614 H2   8PE 57  
8PE H3   H3   H 0 1 N N N 31.053 2.968   78.001 -1.789  2.071  -3.339 H3   8PE 58  
8PE H3A  H3A  H 0 1 N N N 32.551 2.382   77.331 -1.295  3.737  -2.954 H3A  8PE 59  
8PE H32  H32  H 0 1 N N N 29.012 -0.820  77.305 1.656   2.221  -0.176 H32  8PE 60  
8PE H32A H32A H 0 0 N N N 29.980 -1.190  75.786 1.162   0.555  -0.560 H32A 8PE 61  
8PE H33  H33  H 0 1 N N N 31.635 -2.247  76.937 2.704   0.547  -2.503 H33  8PE 62  
8PE H33A H33A H 0 0 N N N 31.251 -1.419  78.484 3.197   2.213  -2.118 H33A 8PE 63  
8PE H34  H34  H 0 1 N N N 30.282 -3.433  78.949 4.020   1.458  0.096  H34  8PE 64  
8PE H34A H34A H 0 0 N N N 28.901 -2.677  78.054 3.526   -0.208 -0.289 H34A 8PE 65  
8PE H35  H35  H 0 1 N N N 29.134 -4.045  76.271 5.067   -0.216 -2.231 H35  8PE 66  
8PE H35A H35A H 0 0 N N N 30.936 -4.068  76.395 5.561   1.451  -1.847 H35A 8PE 67  
8PE H36  H36  H 0 1 N N N 30.265 -5.417  78.673 6.383   0.696  0.368  H36  8PE 68  
8PE H36A H36A H 0 0 N N N 28.898 -5.885  77.617 5.890   -0.971 -0.017 H36A 8PE 69  
8PE H37  H37  H 0 1 N N N 30.992 -6.081  75.857 7.431   -0.979 -1.960 H37  8PE 70  
8PE H37A H37A H 0 0 N N N 31.797 -6.528  77.422 7.924   0.688  -1.575 H37A 8PE 71  
8PE H38  H38  H 0 1 N N N 30.823 -8.451  76.062 8.747   -0.067 0.639  H38  8PE 72  
8PE H38A H38A H 0 0 N N N 30.284 -8.309  77.802 8.253   -1.734 0.254  H38A 8PE 73  
8PE H39  H39  H 0 1 N N N 28.470 -6.842  76.097 9.795   -1.741 -1.688 H39  8PE 74  
8PE H39A H39A H 0 0 N N N 28.664 -8.535  75.479 10.288  -0.075 -1.304 H39A 8PE 75  
8PE H3AA H3AA H 0 0 N N N 28.242 -9.343  77.834 11.111  -0.830 0.910  H3AA 8PE 76  
8PE H3AB H3AB H 0 0 N N N 27.812 -7.641  78.265 10.617  -2.496 0.526  H3AB 8PE 77  
8PE H3B  H3B  H 0 1 N N N 26.476 -9.377  76.161 12.158  -2.504 -1.417 H3B  8PE 78  
8PE H3BA H3BA H 0 0 N N N 25.809 -8.927  77.766 12.652  -0.838 -1.032 H3BA 8PE 79  
8PE H3C  H3C  H 0 1 N N N 26.431 -6.477  76.861 13.474  -1.593 1.182  H3C  8PE 80  
8PE H3CA H3CA H 0 0 N N N 26.158 -7.288  75.293 12.981  -3.259 0.797  H3CA 8PE 81  
8PE H3D  H3D  H 0 1 N N N 24.210 -7.879  77.481 14.522  -3.267 -1.145 H3D  8PE 82  
8PE H3DA H3DA H 0 0 N N N 24.142 -6.259  76.809 15.015  -1.600 -0.761 H3DA 8PE 83  
8PE H3E  H3E  H 0 1 N N N 24.548 -7.598  74.517 15.838  -2.355 1.454  H3E  8PE 84  
8PE H3EA H3EA H 0 0 N N N 23.793 -8.923  75.480 15.344  -4.022 1.069  H3EA 8PE 85  
8PE H3F  H3F  H 0 1 N N N 21.924 -7.375  76.033 16.885  -4.030 -0.874 H3F  8PE 86  
8PE H3FA H3FA H 0 0 N N N 22.647 -6.164  74.926 17.379  -2.363 -0.489 H3FA 8PE 87  
8PE H3G  H3G  H 0 1 N N N 22.186 -7.408  73.038 18.201  -3.118 1.725  H3G  8PE 88  
8PE H3GA H3GA H 0 0 N N N 22.243 -8.971  73.925 17.708  -4.785 1.340  H3GA 8PE 89  
8PE H3H  H3H  H 0 1 N N N 20.109 -8.235  75.128 19.249  -4.792 -0.602 H3H  8PE 90  
8PE H3HA H3HA H 0 0 N N N 20.014 -6.871  73.984 19.743  -3.126 -0.218 H3HA 8PE 91  
8PE H3I  H3I  H 0 1 N N N 19.647 -8.272  72.130 20.565  -3.881 1.997  H3I  8PE 92  
8PE H3IA H3IA H 0 0 N N N 20.473 -9.671  72.897 20.072  -5.547 1.612  H3IA 8PE 93  
8PE H3IB H3IB H 0 0 N N N 18.821 -9.202  73.426 21.372  -4.766 0.680  H3IB 8PE 94  
8PE H22  H22  H 0 1 N N N 35.317 -0.336  80.721 -5.282  -0.401 -1.624 H22  8PE 95  
8PE H22A H22A H 0 0 N N N 34.415 -0.816  82.220 -5.311  0.205  0.050  H22A 8PE 96  
8PE H23  H23  H 0 1 N N N 32.762 -1.677  80.142 -7.439  1.390  -0.416 H23  8PE 97  
8PE H23A H23A H 0 0 N N N 34.442 -2.040  79.555 -7.410  0.785  -2.090 H23A 8PE 98  
8PE H24  H24  H 0 1 N N N 34.913 -3.403  81.481 -7.470  -1.547 -1.248 H24  8PE 99  
8PE H24A H24A H 0 0 N N N 33.436 -2.855  82.328 -7.499  -0.942 0.426  H24A 8PE 100 
8PE H25  H25  H 0 1 N N N 32.157 -3.798  80.226 -9.627  0.244  -0.040 H25  8PE 101 
8PE H25A H25A H 0 0 N N N 33.726 -4.704  79.932 -9.597  -0.362 -1.714 H25A 8PE 102 
8PE H26  H26  H 0 1 N N N 33.483 -5.751  82.196 -9.658  -2.693 -0.872 H26  8PE 103 
8PE H26A H26A H 0 0 N N N 31.915 -4.968  82.401 -9.687  -2.088 0.802  H26A 8PE 104 
8PE H27  H27  H 0 1 N N N 31.012 -6.052  80.415 -11.815 -0.903 0.336  H27  8PE 105 
8PE H27A H27A H 0 0 N N N 32.687 -6.655  79.966 -11.785 -1.508 -1.338 H27A 8PE 106 
8PE H28  H28  H 0 1 N N N 32.637 -8.100  82.017 -11.846 -3.839 -0.496 H28  8PE 107 
8PE H28A H28A H 0 0 N N N 30.946 -7.623  82.291 -11.875 -3.234 1.178  H28A 8PE 108 
8PE H29  H29  H 0 1 N N N 30.179 -8.672  80.306 -14.003 -2.049 0.712  H29  8PE 109 
8PE H29A H29A H 0 0 N N N 31.855 -8.617  79.555 -13.973 -2.654 -0.961 H29A 8PE 110 
8PE H2A  H2A  H 0 1 N N N 32.330 -10.334 81.596 -14.034 -4.986 -0.119 H2A  8PE 111 
8PE H2AA H2AA H 0 0 N N N 30.622 -10.708 81.346 -14.063 -4.380 1.554  H2AA 8PE 112 
8PE H2B  H2B  H 0 1 N N N 31.645 -10.364 78.706 -16.191 -3.195 1.088  H2B  8PE 113 
8PE H2BA H2BA H 0 0 N N N 32.947 -11.254 79.587 -16.161 -3.800 -0.585 H2BA 8PE 114 
8PE H2C  H2C  H 0 1 N N N 30.067 -12.202 79.897 -16.222 -6.132 0.257  H2C  8PE 115 
8PE H2CA H2CA H 0 0 N N N 30.946 -12.596 78.376 -16.251 -5.527 1.930  H2CA 8PE 116 
8PE H2D  H2D  H 0 1 N N N 32.854 -13.504 79.827 -18.378 -4.341 1.464  H2D  8PE 117 
8PE H2DA H2DA H 0 0 N N N 31.731 -13.311 81.254 -18.349 -4.947 -0.209 H2DA 8PE 118 
8PE H2E  H2E  H 0 1 N N N 31.044 -15.013 78.805 -18.409 -7.278 0.633  H2E  8PE 119 
8PE H2EA H2EA H 0 0 N N N 31.867 -15.674 80.258 -18.439 -6.673 2.306  H2EA 8PE 120 
8PE H2EB H2EB H 0 0 N N N 30.220 -14.971 80.400 -19.811 -6.351 1.219  H2EB 8PE 121 
# 
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 
8PE O12 P    DOUB N N 1   
8PE O11 P    SING N N 2   
8PE P   O14  SING N N 3   
8PE P   O13  SING N N 4   
8PE C12 N    SING N N 5   
8PE N   HN   SING N N 6   
8PE N   HNA  SING N N 7   
8PE O11 C1   SING N N 8   
8PE O13 C11  SING N N 9   
8PE O14 HO14 SING N N 10  
8PE C12 C11  SING N N 11  
8PE C11 H11  SING N N 12  
8PE C11 H11A SING N N 13  
8PE C12 H12  SING N N 14  
8PE C12 H12A SING N N 15  
8PE C2  C1   SING N N 16  
8PE C1  H1   SING N N 17  
8PE C1  H1A  SING N N 18  
8PE C3  C2   SING N N 19  
8PE C2  O21  SING N N 20  
8PE C2  H2   SING N N 21  
8PE O31 C3   SING N N 22  
8PE C3  H3   SING N N 23  
8PE C3  H3A  SING N N 24  
8PE C31 O31  SING N N 25  
8PE O32 C31  DOUB N N 26  
8PE C32 C31  SING N N 27  
8PE C32 C33  SING N N 28  
8PE C32 H32  SING N N 29  
8PE C32 H32A SING N N 30  
8PE C33 C34  SING N N 31  
8PE C33 H33  SING N N 32  
8PE C33 H33A SING N N 33  
8PE C35 C34  SING N N 34  
8PE C34 H34  SING N N 35  
8PE C34 H34A SING N N 36  
8PE C35 C36  SING N N 37  
8PE C35 H35  SING N N 38  
8PE C35 H35A SING N N 39  
8PE C37 C36  SING N N 40  
8PE C36 H36  SING N N 41  
8PE C36 H36A SING N N 42  
8PE C38 C37  SING N N 43  
8PE C37 H37  SING N N 44  
8PE C37 H37A SING N N 45  
8PE C39 C38  SING N N 46  
8PE C38 H38  SING N N 47  
8PE C38 H38A SING N N 48  
8PE C39 C3A  SING N N 49  
8PE C39 H39  SING N N 50  
8PE C39 H39A SING N N 51  
8PE C3B C3A  SING N N 52  
8PE C3A H3AA SING N N 53  
8PE C3A H3AB SING N N 54  
8PE C3C C3B  SING N N 55  
8PE C3B H3B  SING N N 56  
8PE C3B H3BA SING N N 57  
8PE C3C C3D  SING N N 58  
8PE C3C H3C  SING N N 59  
8PE C3C H3CA SING N N 60  
8PE C3E C3D  SING N N 61  
8PE C3D H3D  SING N N 62  
8PE C3D H3DA SING N N 63  
8PE C3F C3E  SING N N 64  
8PE C3E H3E  SING N N 65  
8PE C3E H3EA SING N N 66  
8PE C3G C3F  SING N N 67  
8PE C3F H3F  SING N N 68  
8PE C3F H3FA SING N N 69  
8PE C3G C3H  SING N N 70  
8PE C3G H3G  SING N N 71  
8PE C3G H3GA SING N N 72  
8PE C3I C3H  SING N N 73  
8PE C3H H3H  SING N N 74  
8PE C3H H3HA SING N N 75  
8PE C3I H3I  SING N N 76  
8PE C3I H3IA SING N N 77  
8PE C3I H3IB SING N N 78  
8PE O21 C21  SING N N 79  
8PE C21 O22  DOUB N N 80  
8PE C21 C22  SING N N 81  
8PE C23 C22  SING N N 82  
8PE C22 H22  SING N N 83  
8PE C22 H22A SING N N 84  
8PE C23 C24  SING N N 85  
8PE C23 H23  SING N N 86  
8PE C23 H23A SING N N 87  
8PE C25 C24  SING N N 88  
8PE C24 H24  SING N N 89  
8PE C24 H24A SING N N 90  
8PE C25 C26  SING N N 91  
8PE C25 H25  SING N N 92  
8PE C25 H25A SING N N 93  
8PE C27 C26  SING N N 94  
8PE C26 H26  SING N N 95  
8PE C26 H26A SING N N 96  
8PE C27 C28  SING N N 97  
8PE C27 H27  SING N N 98  
8PE C27 H27A SING N N 99  
8PE C29 C28  SING N N 100 
8PE C28 H28  SING N N 101 
8PE C28 H28A SING N N 102 
8PE C29 C2A  SING N N 103 
8PE C29 H29  SING N N 104 
8PE C29 H29A SING N N 105 
8PE C2B C2A  SING N N 106 
8PE C2A H2A  SING N N 107 
8PE C2A H2AA SING N N 108 
8PE C2C C2B  SING N N 109 
8PE C2B H2B  SING N N 110 
8PE C2B H2BA SING N N 111 
8PE C2C C2D  SING N N 112 
8PE C2C H2C  SING N N 113 
8PE C2C H2CA SING N N 114 
8PE C2E C2D  SING N N 115 
8PE C2D H2D  SING N N 116 
8PE C2D H2DA SING N N 117 
8PE C2E H2E  SING N N 118 
8PE C2E H2EA SING N N 119 
8PE C2E H2EB SING N N 120 
# 
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 
8PE SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCCCC                                                                                                                                             
8PE InChI            InChI                1.02b InChI=1/C37H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1/f/h41H 
8PE InChIKey         InChI                1.02b RFJQNULIDFTTLL-MDIJHWKSDY                                                                                                                                                                                
8PE SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC                                                                                                                                      
8PE SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC                                                                                                                                        
8PE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC                                                                                                                                     
8PE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC                                                                                                                                             
# 
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 
8PE "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate" 
8PE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3-(2-aminoethoxy-hydroxy-phosphoryl)oxy-2-tetradecanoyloxy-propyl] octadecanoate"        
# 
