data_3PE
# 
_chem_comp.id                                    3PE 
_chem_comp.name                                  1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H82 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                     2003-07-09 
_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                        748.065 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3PE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1P84 
_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 
3PE P    P    P 0  1 N N N -33.860 64.813 -7.279  -6.356 11.618 -9.885  P    3PE 1   
3PE N    N    N 1  1 N N N -34.874 68.365 -5.969  -8.034 14.915 -7.542  N    3PE 2   
3PE O11  O11  O 0  1 N N N -33.378 63.322 -7.130  -4.925 12.083 -9.248  O11  3PE 3   
3PE O12  O12  O -1 1 N N N -32.723 65.777 -6.727  -6.248 11.704 -11.393 O12  3PE 4   
3PE O13  O13  O 0  1 N N N -35.261 64.875 -6.449  -7.316 12.830 -9.347  O13  3PE 5   
3PE O14  O14  O 0  1 N N N -33.996 65.199 -8.814  -6.802 10.331 -9.223  O14  3PE 6   
3PE C11  C11  C 0  1 N N N -35.865 66.151 -6.408  -6.943 14.174 -9.603  C11  3PE 7   
3PE C12  C12  C 0  1 N N N -35.128 67.036 -5.375  -7.980 15.110 -9.013  C12  3PE 8   
3PE C1   C1   C 0  1 N N N -34.171 62.301 -7.513  -4.768 12.090 -7.832  C1   3PE 9   
3PE C2   C2   C 0  1 N N R -33.256 61.096 -7.909  -3.362 12.556 -7.470  C2   3PE 10  
3PE C3   C3   C 0  1 N N N -31.705 61.247 -7.830  -2.301 11.635 -8.059  C3   3PE 11  
3PE O31  O31  O 0  1 N N N -31.212 59.958 -8.295  -1.006 12.135 -7.711  O31  3PE 12  
3PE O32  O32  O 0  1 N N N -29.002 60.513 -8.138  -0.022 10.384 -8.847  O32  3PE 13  
3PE C31  C31  C 0  1 N N N -29.833 59.756 -8.389  0.051  11.404 -8.176  C31  3PE 14  
3PE C32  C32  C 0  1 N N N -29.390 58.422 -8.878  1.335  12.061 -7.723  C32  3PE 15  
3PE C33  C33  C 0  1 N N N -30.458 57.565 -9.481  2.569  11.311 -8.225  C33  3PE 16  
3PE C34  C34  C 0  1 N N N -30.623 56.358 -8.600  3.858  12.013 -7.794  C34  3PE 17  
3PE C35  C35  C 0  1 N N N -29.464 55.393 -8.766  5.125  11.343 -8.332  C35  3PE 18  
3PE C36  C36  C 0  1 N N N -29.967 54.018 -9.192  6.411  12.087 -7.962  C36  3PE 19  
3PE C37  C37  C 0  1 N N N -28.789 53.059 -9.183  7.645  11.355 -8.497  C37  3PE 20  
3PE C38  C38  C 0  1 N N N -29.243 51.600 -9.305  8.966  12.050 -8.150  C38  3PE 21  
3PE C39  C39  C 0  1 N N N -28.465 50.800 -10.383 10.240 11.332 -8.605  C39  3PE 22  
3PE C3A  C3A  C 0  1 N N N -27.665 51.718 -11.302 11.527 12.029 -8.156  C3A  3PE 23  
3PE C3B  C3B  C 0  1 N N N -27.200 50.980 -12.498 12.764 11.253 -8.617  C3B  3PE 24  
3PE C3C  C3C  C 0  1 N N N -25.757 51.220 -12.640 14.083 11.892 -8.171  C3C  3PE 25  
3PE C3D  C3D  C 0  1 N N N -25.576 52.432 -13.422 15.319 11.130 -8.655  C3D  3PE 26  
3PE C3E  C3E  C 0  1 N N N -24.648 51.993 -14.464 16.638 11.776 -8.219  C3E  3PE 27  
3PE C3F  C3F  C 0  1 N N N -23.511 52.944 -14.580 17.876 11.029 -8.725  C3F  3PE 28  
3PE C3G  C3G  C 0  1 N N N -22.241 52.159 -14.733 19.161 11.676 -8.201  C3G  3PE 29  
3PE C3H  C3H  C 0  1 N N N -22.305 51.337 -16.004 20.433 10.983 -8.695  C3H  3PE 30  
3PE C3I  C3I  C 0  1 N N N -21.005 50.554 -16.138 21.712 11.606 -8.157  C3I  3PE 31  
3PE O21  O21  O 0  1 N N N -33.606 59.962 -7.080  -3.159 13.864 -8.009  O21  3PE 32  
3PE O22  O22  O 0  1 N N N -35.565 59.886 -8.451  -4.926 14.659 -6.758  O22  3PE 33  
3PE C21  C21  C 0  1 N N N -34.878 59.452 -7.528  -4.020 14.827 -7.562  C21  3PE 34  
3PE C22  C22  C 0  1 N N N -35.375 58.246 -6.741  -3.674 16.141 -8.224  C22  3PE 35  
3PE C23  C23  C 0  1 N N N -34.451 57.047 -6.950  -4.583 17.276 -7.754  C23  3PE 36  
3PE C24  C24  C 0  1 N N N -35.054 56.013 -7.920  -4.191 18.605 -8.402  C24  3PE 37  
3PE C25  C25  C 0  1 N N N -34.222 54.690 -7.807  -5.025 19.791 -7.910  C25  3PE 38  
3PE C26  C26  C 0  1 N N N -34.513 53.649 -8.913  -4.585 21.133 -8.503  C26  3PE 39  
3PE C27  C27  C 0  1 N N N -33.587 52.463 -8.639  -5.472 22.275 -8.003  C27  3PE 40  
3PE C28  C28  C 0  1 N N N -33.850 51.248 -9.558  -5.085 23.644 -8.570  C28  3PE 41  
3PE C29  C29  C 0  1 N N N -32.722 50.191 -9.310  -5.976 24.819 -8.154  C29  3PE 42  
3PE C2A  C2A  C 0  1 N N N -33.141 48.712 -9.503  -5.590 26.143 -8.819  C2A  3PE 43  
3PE C2B  C2B  C 0  1 N N N -32.133 47.884 -8.658  -6.530 27.271 -8.386  C2B  3PE 44  
3PE C2C  C2C  C 0  1 N N N -31.861 46.444 -9.264  -6.206 28.617 -9.043  C2C  3PE 45  
3PE C2D  C2D  C 0  1 N N N -32.768 45.372 -8.533  -7.131 29.750 -8.589  C2D  3PE 46  
3PE C2E  C2E  C 0  1 N N N ?       ?      ?       -6.800 31.098 -9.238  C2E  3PE 47  
3PE C2F  C2F  C 0  1 N N N ?       ?      ?       -7.706 32.238 -8.765  C2F  3PE 48  
3PE C2G  C2G  C 0  1 N N N ?       ?      ?       -7.377 33.543 -9.496  C2G  3PE 49  
3PE C2H  C2H  C 0  1 N N N ?       ?      ?       -8.240 34.724 -9.046  C2H  3PE 50  
3PE C2I  C2I  C 0  1 N N N ?       ?      ?       -7.935 36.016 -9.788  C2I  3PE 51  
3PE HN1  1HN  H 0  1 N N N -34.817 69.050 -5.243  -8.713 15.552 -7.113  HN1  3PE 52  
3PE HN2  2HN  H 0  1 N N N -34.012 68.344 -6.476  -7.119 15.095 -7.116  HN2  3PE 53  
3PE HN3  3HN  H 0  1 N N N -35.621 68.600 -6.590  -8.309 13.955 -7.310  HN3  3PE 54  
3PE H111 1H11 H 0  0 N N N -35.803 66.618 -7.402  -6.896 14.310 -10.688 H111 3PE 55  
3PE H112 2H11 H 0  0 N N N -36.921 66.048 -6.117  -5.949 14.355 -9.182  H112 3PE 56  
3PE H121 1H12 H 0  0 N N N -34.172 66.565 -5.102  -8.985 14.901 -9.388  H121 3PE 57  
3PE H122 2H12 H 0  0 N N N -35.748 67.146 -4.473  -7.721 16.158 -9.181  H122 3PE 58  
3PE H11  1H1  H 0  1 N N N -34.835 62.011 -6.685  -5.532 12.751 -7.410  H11  3PE 59  
3PE H12  2H1  H 0  1 N N N -34.793 62.603 -8.368  -4.949 11.070 -7.480  H12  3PE 60  
3PE H2   H2   H 0  1 N N N -33.461 60.993 -8.985  -3.240 12.640 -6.384  H2   3PE 61  
3PE H31  1H3  H 0  1 N N N -31.347 62.069 -8.467  -2.367 11.602 -9.152  H31  3PE 62  
3PE H32  2H3  H 0  1 N N N -31.353 61.497 -6.818  -2.392 10.621 -7.657  H32  3PE 63  
3PE H321 1H32 H 0  0 N N N -28.627 58.591 -9.652  1.338  12.086 -6.628  H321 3PE 64  
3PE H322 2H32 H 0  0 N N N -29.029 57.879 -7.992  1.346  13.088 -8.105  H322 3PE 65  
3PE H331 1H33 H 0  0 N N N -31.404 58.124 -9.538  2.548  10.286 -7.836  H331 3PE 66  
3PE H332 2H33 H 0  0 N N N -30.179 57.263 -10.501 2.535  11.236 -9.319  H332 3PE 67  
3PE H341 1H34 H 0  0 N N N -30.665 56.686 -7.551  3.904  12.064 -6.700  H341 3PE 68  
3PE H342 2H34 H 0  0 N N N -31.551 55.841 -8.887  3.840  13.048 -8.158  H342 3PE 69  
3PE H351 1H35 H 0  0 N N N -28.781 55.781 -9.536  5.177  10.309 -7.967  H351 3PE 70  
3PE H352 2H35 H 0  0 N N N -28.941 55.297 -7.803  5.045  11.288 -9.425  H352 3PE 71  
3PE H361 1H36 H 0  0 N N N -30.740 53.668 -8.492  6.379  13.103 -8.372  H361 3PE 72  
3PE H362 2H36 H 0  0 N N N -30.407 54.070 -10.199 6.482  12.174 -6.874  H362 3PE 73  
3PE H371 1H37 H 0  0 N N N -28.134 53.297 -10.034 7.576  11.288 -9.590  H371 3PE 74  
3PE H372 2H37 H 0  0 N N N -28.259 53.175 -8.226  7.655  10.323 -8.128  H372 3PE 75  
3PE H381 1H38 H 0  0 N N N -29.085 51.109 -8.333  8.951  13.056 -8.586  H381 3PE 76  
3PE H382 2H38 H 0  0 N N N -30.301 51.611 -9.607  9.017  12.187 -7.062  H382 3PE 77  
3PE H391 1H39 H 0  0 N N N -27.770 50.113 -9.879  10.239 11.221 -9.696  H391 3PE 78  
3PE H392 2H39 H 0  0 N N N -29.195 50.251 -10.997 10.220 10.315 -8.194  H392 3PE 79  
3PE H3A1 1H3A H 0  0 N N N -28.304 52.554 -11.621 11.557 13.042 -8.568  H3A1 3PE 80  
3PE H3A2 2H3A H 0  0 N N N -26.789 52.094 -10.754 11.535 12.117 -7.063  H3A2 3PE 81  
3PE H3B1 1H3B H 0  0 N N N -27.393 49.904 -12.376 12.723 10.236 -8.208  H3B1 3PE 82  
3PE H3B2 2H3B H 0  0 N N N -27.736 51.325 -13.394 12.754 11.155 -9.709  H3B2 3PE 83  
3PE H3C1 1H3C H 0  0 N N N -25.298 51.342 -11.648 14.091 11.930 -7.075  H3C1 3PE 84  
3PE H3C2 2H3C H 0  0 N N N -25.277 50.367 -13.143 14.116 12.929 -8.525  H3C2 3PE 85  
3PE H3D1 1H3D H 0  0 N N N -26.525 52.795 -13.843 15.290 10.108 -8.256  H3D1 3PE 86  
3PE H3D2 2H3D H 0  0 N N N -25.203 53.282 -12.832 15.307 11.045 -9.748  H3D2 3PE 87  
3PE H3E1 1H3E H 0  0 N N N -24.260 50.997 -14.206 16.668 12.817 -8.561  H3E1 3PE 88  
3PE H3E2 2H3E H 0  0 N N N -25.182 51.956 -15.425 16.659 11.803 -7.123  H3E2 3PE 89  
3PE H3F1 1H3F H 0  0 N N N -23.656 53.591 -15.458 17.823 9.984  -8.400  H3F1 3PE 90  
3PE H3F2 2H3F H 0  0 N N N -23.456 53.573 -13.680 17.894 11.032 -9.820  H3F2 3PE 91  
3PE H3G1 1H3G H 0  0 N N N -21.387 52.850 -14.786 19.194 12.723 -8.527  H3G1 3PE 92  
3PE H3G2 2H3G H 0  0 N N N -22.118 51.489 -13.869 19.151 11.686 -7.105  H3G2 3PE 93  
3PE H3H1 1H3H H 0  0 N N N -23.156 50.641 -15.956 20.455 11.036 -9.790  H3H1 3PE 94  
3PE H3H2 2H3H H 0  0 N N N -22.439 51.997 -16.874 20.406 9.920  -8.430  H3H2 3PE 95  
3PE H3I1 1H3I H 0  0 N N N -20.798 50.365 -17.202 22.584 11.131 -8.618  H3I1 3PE 96  
3PE H3I2 2H3I H 0  0 N N N -20.180 51.136 -15.702 21.799 11.474 -7.074  H3I2 3PE 97  
3PE H3I3 3H3I H 0  0 N N N -21.098 49.595 -15.607 21.752 12.676 -8.380  H3I3 3PE 98  
3PE H221 1H22 H 0  0 N N N -35.398 58.500 -5.671  -3.772 16.013 -9.308  H221 3PE 99  
3PE H222 2H22 H 0  0 N N N -36.383 57.983 -7.095  -2.631 16.379 -7.985  H222 3PE 100 
3PE H231 1H23 H 0  0 N N N -33.499 57.406 -7.367  -5.623 17.028 -8.000  H231 3PE 101 
3PE H232 2H23 H 0  0 N N N -34.305 56.556 -5.977  -4.528 17.364 -6.662  H232 3PE 102 
3PE H241 1H24 H 0  0 N N N -36.104 55.819 -7.654  -4.272 18.525 -9.492  H241 3PE 103 
3PE H242 2H24 H 0  0 N N N -35.019 56.395 -8.951  -3.137 18.814 -8.178  H242 3PE 104 
3PE H251 1H25 H 0  0 N N N -33.157 54.957 -7.869  -6.084 19.616 -8.138  H251 3PE 105 
3PE H252 2H25 H 0  0 N N N -34.504 54.222 -6.853  -4.942 19.838 -6.818  H252 3PE 106 
3PE H261 1H26 H 0  0 N N N -35.566 53.333 -8.878  -3.542 21.331 -8.230  H261 3PE 107 
3PE H262 2H26 H 0  0 N N N -34.336 54.070 -9.914  -4.635 21.083 -9.595  H262 3PE 108 
3PE H271 1H27 H 0  0 N N N -32.550 52.794 -8.798  -5.403 22.331 -6.909  H271 3PE 109 
3PE H272 2H27 H 0  0 N N N -33.775 52.136 -7.606  -6.522 22.057 -8.231  H272 3PE 110 
3PE H281 1H28 H 0  0 N N N -34.831 50.809 -9.325  -4.051 23.861 -8.272  H281 3PE 111 
3PE H282 2H28 H 0  0 N N N -33.848 51.563 -10.612 -5.081 23.585 -9.666  H282 3PE 112 
3PE H291 1H29 H 0  0 N N N -31.910 50.401 -10.021 -5.962 24.933 -7.064  H291 3PE 113 
3PE H292 2H29 H 0  0 N N N -32.435 50.292 -8.253  -7.010 24.570 -8.423  H292 3PE 114 
3PE H2A1 1H2A H 0  0 N N N -34.171 48.548 -9.155  -4.561 26.401 -8.550  H2A1 3PE 115 
3PE H2A2 2H2A H 0  0 N N N -33.122 48.418 -10.563 -5.627 26.031 -9.909  H2A2 3PE 116 
3PE H2B1 1H2B H 0  0 N N N -31.179 48.431 -8.622  -7.560 27.002 -8.651  H2B1 3PE 117 
3PE H2B2 2H2B H 0  0 N N N -32.570 47.747 -7.658  -6.502 27.379 -7.295  H2B2 3PE 118 
3PE H2C1 1H2C H 0  0 N N N -32.098 46.450 -10.338 -6.294 28.496 -10.130 H2C1 3PE 119 
3PE H2C2 2H2C H 0  0 N N N -30.802 46.183 -9.118  -5.162 28.875 -8.835  H2C2 3PE 120 
3PE H2D1 1H2D H 0  0 N N N -33.137 45.767 -7.575  -8.166 29.493 -8.845  H2D1 3PE 121 
3PE H2D2 2H2D H 0  0 N N N -33.651 45.118 -9.138  -7.090 29.858 -7.500  H2D2 3PE 122 
3PE H2E1 1H2E H 0  0 N N N ?       ?      ?       -5.751 31.352 -9.041  H2E1 3PE 123 
3PE H2E2 2H2E H 0  0 N N N ?       ?      ?       -6.899 30.988 -10.325 H2E2 3PE 124 
3PE H2F1 1H2F H 0  0 N N N ?       ?      ?       -8.751 31.962 -8.942  H2F1 3PE 125 
3PE H2F2 2H2F H 0  0 N N N ?       ?      ?       -7.585 32.391 -7.687  H2F2 3PE 126 
3PE H2G1 1H2G H 0  0 N N N ?       ?      ?       -6.326 33.798 -9.317  H2G1 3PE 127 
3PE H2G2 2H2G H 0  0 N N N ?       ?      ?       -7.488 33.399 -10.578 H2G2 3PE 128 
3PE H2H1 1H2H H 0  0 N N N ?       ?      ?       -8.070 34.889 -7.975  H2H1 3PE 129 
3PE H2H2 2H2H H 0  0 N N N ?       ?      ?       -9.301 34.477 -9.164  H2H2 3PE 130 
3PE H2I1 1H2I H 0  0 N N N ?       ?      ?       -8.512 36.841 -9.357  H2I1 3PE 131 
3PE H2I2 2H2I H 0  0 N N N ?       ?      ?       -8.201 35.944 -10.846 H2I2 3PE 132 
3PE H2I3 3H2I H 0  0 N N N ?       ?      ?       -6.873 36.271 -9.713  H2I3 3PE 133 
# 
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 
3PE P   O11  SING N N 1   
3PE P   O12  SING N N 2   
3PE P   O13  SING N N 3   
3PE P   O14  DOUB N N 4   
3PE N   C12  SING N N 5   
3PE N   HN1  SING N N 6   
3PE N   HN2  SING N N 7   
3PE N   HN3  SING N N 8   
3PE O11 C1   SING N N 9   
3PE O13 C11  SING N N 10  
3PE C11 C12  SING N N 11  
3PE C11 H111 SING N N 12  
3PE C11 H112 SING N N 13  
3PE C12 H121 SING N N 14  
3PE C12 H122 SING N N 15  
3PE C1  C2   SING N N 16  
3PE C1  H11  SING N N 17  
3PE C1  H12  SING N N 18  
3PE C2  C3   SING N N 19  
3PE C2  O21  SING N N 20  
3PE C2  H2   SING N N 21  
3PE C3  O31  SING N N 22  
3PE C3  H31  SING N N 23  
3PE C3  H32  SING N N 24  
3PE O31 C31  SING N N 25  
3PE O32 C31  DOUB N N 26  
3PE C31 C32  SING N N 27  
3PE C32 C33  SING N N 28  
3PE C32 H321 SING N N 29  
3PE C32 H322 SING N N 30  
3PE C33 C34  SING N N 31  
3PE C33 H331 SING N N 32  
3PE C33 H332 SING N N 33  
3PE C34 C35  SING N N 34  
3PE C34 H341 SING N N 35  
3PE C34 H342 SING N N 36  
3PE C35 C36  SING N N 37  
3PE C35 H351 SING N N 38  
3PE C35 H352 SING N N 39  
3PE C36 C37  SING N N 40  
3PE C36 H361 SING N N 41  
3PE C36 H362 SING N N 42  
3PE C37 C38  SING N N 43  
3PE C37 H371 SING N N 44  
3PE C37 H372 SING N N 45  
3PE C38 C39  SING N N 46  
3PE C38 H381 SING N N 47  
3PE C38 H382 SING N N 48  
3PE C39 C3A  SING N N 49  
3PE C39 H391 SING N N 50  
3PE C39 H392 SING N N 51  
3PE C3A C3B  SING N N 52  
3PE C3A H3A1 SING N N 53  
3PE C3A H3A2 SING N N 54  
3PE C3B C3C  SING N N 55  
3PE C3B H3B1 SING N N 56  
3PE C3B H3B2 SING N N 57  
3PE C3C C3D  SING N N 58  
3PE C3C H3C1 SING N N 59  
3PE C3C H3C2 SING N N 60  
3PE C3D C3E  SING N N 61  
3PE C3D H3D1 SING N N 62  
3PE C3D H3D2 SING N N 63  
3PE C3E C3F  SING N N 64  
3PE C3E H3E1 SING N N 65  
3PE C3E H3E2 SING N N 66  
3PE C3F C3G  SING N N 67  
3PE C3F H3F1 SING N N 68  
3PE C3F H3F2 SING N N 69  
3PE C3G C3H  SING N N 70  
3PE C3G H3G1 SING N N 71  
3PE C3G H3G2 SING N N 72  
3PE C3H C3I  SING N N 73  
3PE C3H H3H1 SING N N 74  
3PE C3H H3H2 SING N N 75  
3PE C3I H3I1 SING N N 76  
3PE C3I H3I2 SING N N 77  
3PE C3I H3I3 SING N N 78  
3PE O21 C21  SING N N 79  
3PE O22 C21  DOUB N N 80  
3PE C21 C22  SING N N 81  
3PE C22 C23  SING N N 82  
3PE C22 H221 SING N N 83  
3PE C22 H222 SING N N 84  
3PE C23 C24  SING N N 85  
3PE C23 H231 SING N N 86  
3PE C23 H232 SING N N 87  
3PE C24 C25  SING N N 88  
3PE C24 H241 SING N N 89  
3PE C24 H242 SING N N 90  
3PE C25 C26  SING N N 91  
3PE C25 H251 SING N N 92  
3PE C25 H252 SING N N 93  
3PE C26 C27  SING N N 94  
3PE C26 H261 SING N N 95  
3PE C26 H262 SING N N 96  
3PE C27 C28  SING N N 97  
3PE C27 H271 SING N N 98  
3PE C27 H272 SING N N 99  
3PE C28 C29  SING N N 100 
3PE C28 H281 SING N N 101 
3PE C28 H282 SING N N 102 
3PE C29 C2A  SING N N 103 
3PE C29 H291 SING N N 104 
3PE C29 H292 SING N N 105 
3PE C2A C2B  SING N N 106 
3PE C2A H2A1 SING N N 107 
3PE C2A H2A2 SING N N 108 
3PE C2B C2C  SING N N 109 
3PE C2B H2B1 SING N N 110 
3PE C2B H2B2 SING N N 111 
3PE C2C C2D  SING N N 112 
3PE C2C H2C1 SING N N 113 
3PE C2C H2C2 SING N N 114 
3PE C2D C2E  SING N N 115 
3PE C2D H2D1 SING N N 116 
3PE C2D H2D2 SING N N 117 
3PE C2E C2F  SING N N 118 
3PE C2E H2E1 SING N N 119 
3PE C2E H2E2 SING N N 120 
3PE C2F C2G  SING N N 121 
3PE C2F H2F1 SING N N 122 
3PE C2F H2F2 SING N N 123 
3PE C2G C2H  SING N N 124 
3PE C2G H2G1 SING N N 125 
3PE C2G H2G2 SING N N 126 
3PE C2H C2I  SING N N 127 
3PE C2H H2H1 SING N N 128 
3PE C2H H2H2 SING N N 129 
3PE C2I H2I1 SING N N 130 
3PE C2I H2I2 SING N N 131 
3PE C2I H2I3 SING N N 132 
# 
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 
3PE SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[NH3+])CCCCCCCCCCCCCCCCC 
3PE InChI            InChI                1.02b 
InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1/f/h42H 
3PE InChIKey         InChI                1.02b LVNGJLRDBYCPGB-UXJUDGNTDL 
3PE SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC 
3PE SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC 
3PE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC 
3PE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])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 
3PE "SYSTEMATIC NAME" ACDLabs              10.04 "2-ammonioethyl (2R)-2,3-bis(octadecanoyloxy)propyl phosphate"    
3PE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-azaniumylethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate" 
# 
