data_PEE
# 
_chem_comp.id                                    PEE 
_chem_comp.name                                  PHOSPHATIDYLETHANOLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H83 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "D-GLYCEROL-1-[(2-AMINO-ETHYL)PHOSPHATE]-2,3-DIOCTADECANOATE, 2,3-DIOCTADECANOYL-GLYCEROL-1-[(2-AMINO-ETHYL)PHOSPHATE]" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        749.073 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PEE 
_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        1PP9 
_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 
PEE C2   C2   C 0 1 N N N ?      ?      ?      -0.902  4.063  1.939  C2   PEE 1   
PEE C1   C1   C 0 1 N N N ?      ?      ?      -0.624  4.846  0.654  C1   PEE 2   
PEE N    N    N 1 1 N N N ?      ?      ?      2.369   3.282  -5.049 N    PEE 3   
PEE C3   C3   C 0 1 N N N ?      ?      ?      0.422   3.719  2.623  C3   PEE 4   
PEE C4   C4   C 0 1 N N N ?      ?      ?      1.878   5.133  -3.522 C4   PEE 5   
PEE C5   C5   C 0 1 N N N ?      ?      ?      2.922   4.501  -4.445 C5   PEE 6   
PEE C10  C10  C 0 1 N N N ?      ?      ?      -2.955  2.830  1.587  C10  PEE 7   
PEE C11  C11  C 0 1 N N N ?      ?      ?      -3.693  1.560  1.251  C11  PEE 8   
PEE C12  C12  C 0 1 N N N ?      ?      ?      -5.200  1.820  1.287  C12  PEE 9   
PEE C13  C13  C 0 1 N N N ?      ?      ?      -5.949  0.530  0.946  C13  PEE 10  
PEE C14  C14  C 0 1 N N N ?      ?      ?      -7.456  0.791  0.982  C14  PEE 11  
PEE C15  C15  C 0 1 N N N ?      ?      ?      -8.205  -0.499 0.641  C15  PEE 12  
PEE C16  C16  C 0 1 N N N ?      ?      ?      -9.712  -0.238 0.676  C16  PEE 13  
PEE C17  C17  C 0 1 N N N ?      ?      ?      -10.461 -1.528 0.336  C17  PEE 14  
PEE C18  C18  C 0 1 N N N ?      ?      ?      -11.968 -1.267 0.371  C18  PEE 15  
PEE C19  C19  C 0 1 N N N ?      ?      ?      -12.717 -2.557 0.031  C19  PEE 16  
PEE C20  C20  C 0 1 N N N ?      ?      ?      -14.224 -2.296 0.066  C20  PEE 17  
PEE C21  C21  C 0 1 N N N ?      ?      ?      -14.973 -3.586 -0.274 C21  PEE 18  
PEE C22  C22  C 0 1 N N N ?      ?      ?      -16.480 -3.325 -0.239 C22  PEE 19  
PEE C23  C23  C 0 1 N N N ?      ?      ?      -17.229 -4.615 -0.579 C23  PEE 20  
PEE C24  C24  C 0 1 N N N ?      ?      ?      -18.737 -4.355 -0.544 C24  PEE 21  
PEE C25  C25  C 0 1 N N N ?      ?      ?      -19.486 -5.645 -0.885 C25  PEE 22  
PEE C26  C26  C 0 1 N N N ?      ?      ?      -20.993 -5.384 -0.849 C26  PEE 23  
PEE C27  C27  C 0 1 N N N ?      ?      ?      -21.742 -6.674 -1.190 C27  PEE 24  
PEE C30  C30  C 0 1 N N N ?      ?      ?      2.501   2.608  2.072  C30  PEE 25  
PEE C31  C31  C 0 1 N N N ?      ?      ?      3.391   1.874  1.102  C31  PEE 26  
PEE C32  C32  C 0 1 N N N ?      ?      ?      4.716   1.529  1.786  C32  PEE 27  
PEE C33  C33  C 0 1 N N N ?      ?      ?      5.619   0.785  0.801  C33  PEE 28  
PEE C34  C34  C 0 1 N N N ?      ?      ?      6.944   0.440  1.485  C34  PEE 29  
PEE C35  C35  C 0 1 N N N ?      ?      ?      7.848   -0.305 0.500  C35  PEE 30  
PEE C36  C36  C 0 1 N N N ?      ?      ?      9.172   -0.649 1.184  C36  PEE 31  
PEE C37  C37  C 0 1 N N N ?      ?      ?      10.076  -1.394 0.199  C37  PEE 32  
PEE C38  C38  C 0 1 N N N ?      ?      ?      11.400  -1.739 0.883  C38  PEE 33  
PEE C39  C39  C 0 1 N N N ?      ?      ?      12.304  -2.484 -0.102 C39  PEE 34  
PEE C40  C40  C 0 1 N N N ?      ?      ?      13.629  -2.828 0.582  C40  PEE 35  
PEE C41  C41  C 0 1 N N N ?      ?      ?      14.532  -3.573 -0.403 C41  PEE 36  
PEE C42  C42  C 0 1 N N N ?      ?      ?      15.857  -3.918 0.281  C42  PEE 37  
PEE C43  C43  C 0 1 N N N ?      ?      ?      16.760  -4.662 -0.704 C43  PEE 38  
PEE C44  C44  C 0 1 N N N ?      ?      ?      18.085  -5.007 -0.020 C44  PEE 39  
PEE C45  C45  C 0 1 N N N ?      ?      ?      18.989  -5.752 -1.005 C45  PEE 40  
PEE C46  C46  C 0 1 N N N ?      ?      ?      20.313  -6.096 -0.321 C46  PEE 41  
PEE C47  C47  C 0 1 N N N ?      ?      ?      21.217  -6.841 -1.306 C47  PEE 42  
PEE O4   O4   O 0 1 N N N ?      ?      ?      -3.571  3.841  1.829  O4   PEE 43  
PEE O5   O5   O 0 1 N N N ?      ?      ?      2.887   2.832  3.195  O5   PEE 44  
PEE O2   O2   O 0 1 N N N ?      ?      ?      -1.613  2.839  1.616  O2   PEE 45  
PEE O3   O3   O 0 1 N N N ?      ?      ?      1.280   3.012  1.688  O3   PEE 46  
PEE O1P  O1P  O 0 1 N N N 65.361 68.402 96.911 -0.865  5.115  -2.319 O1P  PEE 47  
PEE O2P  O2P  O 0 1 N N N 65.031 69.351 99.322 0.998   6.323  -1.120 O2P  PEE 48  
PEE O3P  O3P  O 0 1 N N N 66.448 67.166 98.962 0.268   4.099  -0.175 O3P  PEE 49  
PEE O4P  O4P  O 0 1 N N N 67.393 69.526 98.133 1.616   4.253  -2.427 O4P  PEE 50  
PEE P    P    P 0 1 N N N 66.058 68.615 98.337 0.515   4.977  -1.502 P    PEE 51  
PEE H2   H2   H 0 1 N N N ?      ?      ?      -1.510  4.670  2.610  H2   PEE 52  
PEE H11  1H1  H 0 1 N N N ?      ?      ?      -1.560  5.015  0.122  H11  PEE 53  
PEE H12  2H1  H 0 1 N N N ?      ?      ?      -0.171  5.805  0.904  H12  PEE 54  
PEE HN1  1HN  H 0 1 N N N ?      ?      ?      1.545   3.515  -5.583 HN1  PEE 55  
PEE HN2  2HN  H 0 1 N N N ?      ?      ?      3.058   2.866  -5.657 HN2  PEE 56  
PEE HN3  3HN  H 0 1 N N N ?      ?      ?      2.124   2.628  -4.321 HN3  PEE 57  
PEE H31  1H3  H 0 1 N N N ?      ?      ?      0.230   3.086  3.490  H31  PEE 58  
PEE H32  2H3  H 0 1 N N N ?      ?      ?      0.915   4.636  2.945  H32  PEE 59  
PEE H41  1H4  H 0 1 N N N ?      ?      ?      0.956   5.303  -4.079 H41  PEE 60  
PEE H42  2H4  H 0 1 N N N ?      ?      ?      2.254   6.083  -3.144 H42  PEE 61  
PEE H51  1H5  H 0 1 N N N ?      ?      ?      3.187   5.208  -5.231 H51  PEE 62  
PEE H52  2H5  H 0 1 N N N ?      ?      ?      3.812   4.250  -3.868 H52  PEE 63  
PEE H111 1H11 H 0 0 N N N ?      ?      ?      -3.405  1.225  0.255  H111 PEE 64  
PEE H112 2H11 H 0 0 N N N ?      ?      ?      -3.440  0.789  1.980  H112 PEE 65  
PEE H121 1H12 H 0 0 N N N ?      ?      ?      -5.487  2.155  2.283  H121 PEE 66  
PEE H122 2H12 H 0 0 N N N ?      ?      ?      -5.452  2.590  0.558  H122 PEE 67  
PEE H131 1H13 H 0 0 N N N ?      ?      ?      -5.661  0.196  -0.051 H131 PEE 68  
PEE H132 2H13 H 0 0 N N N ?      ?      ?      -5.696  -0.240 1.675  H132 PEE 69  
PEE H141 1H14 H 0 0 N N N ?      ?      ?      -7.743  1.126  1.978  H141 PEE 70  
PEE H142 2H14 H 0 0 N N N ?      ?      ?      -7.709  1.561  0.253  H142 PEE 71  
PEE H151 1H15 H 0 0 N N N ?      ?      ?      -7.917  -0.834 -0.356 H151 PEE 72  
PEE H152 2H15 H 0 0 N N N ?      ?      ?      -7.952  -1.269 1.370  H152 PEE 73  
PEE H161 1H16 H 0 0 N N N ?      ?      ?      -10.000 0.097  1.673  H161 PEE 74  
PEE H162 2H16 H 0 0 N N N ?      ?      ?      -9.965  0.532  -0.052 H162 PEE 75  
PEE H171 1H17 H 0 0 N N N ?      ?      ?      -10.173 -1.863 -0.661 H171 PEE 76  
PEE H172 2H17 H 0 0 N N N ?      ?      ?      -10.208 -2.298 1.065  H172 PEE 77  
PEE H181 1H18 H 0 0 N N N ?      ?      ?      -12.256 -0.932 1.368  H181 PEE 78  
PEE H182 2H18 H 0 0 N N N ?      ?      ?      -12.221 -0.497 -0.358 H182 PEE 79  
PEE H191 1H19 H 0 0 N N N ?      ?      ?      -12.430 -2.892 -0.966 H191 PEE 80  
PEE H192 2H19 H 0 0 N N N ?      ?      ?      -12.464 -3.327 0.760  H192 PEE 81  
PEE H201 1H20 H 0 0 N N N ?      ?      ?      -14.512 -1.962 1.063  H201 PEE 82  
PEE H202 2H20 H 0 0 N N N ?      ?      ?      -14.477 -1.526 -0.663 H202 PEE 83  
PEE H211 1H21 H 0 0 N N N ?      ?      ?      -14.686 -3.921 -1.271 H211 PEE 84  
PEE H212 2H21 H 0 0 N N N ?      ?      ?      -14.721 -4.356 0.455  H212 PEE 85  
PEE H221 1H22 H 0 0 N N N ?      ?      ?      -16.768 -2.991 0.758  H221 PEE 86  
PEE H222 2H22 H 0 0 N N N ?      ?      ?      -16.733 -2.555 -0.968 H222 PEE 87  
PEE H231 1H23 H 0 0 N N N ?      ?      ?      -16.942 -4.950 -1.576 H231 PEE 88  
PEE H232 2H23 H 0 0 N N N ?      ?      ?      -16.977 -5.385 0.149  H232 PEE 89  
PEE H241 1H24 H 0 0 N N N ?      ?      ?      -19.024 -4.020 0.453  H241 PEE 90  
PEE H242 2H24 H 0 0 N N N ?      ?      ?      -18.989 -3.585 -1.273 H242 PEE 91  
PEE H251 1H25 H 0 0 N N N ?      ?      ?      -19.198 -5.979 -1.881 H251 PEE 92  
PEE H252 2H25 H 0 0 N N N ?      ?      ?      -19.233 -6.415 -0.156 H252 PEE 93  
PEE H261 1H26 H 0 0 N N N ?      ?      ?      -21.280 -5.049 0.147  H261 PEE 94  
PEE H262 2H26 H 0 0 N N N ?      ?      ?      -21.245 -4.614 -1.578 H262 PEE 95  
PEE H271 1H27 H 0 0 N N N ?      ?      ?      -22.815 -6.488 -1.165 H271 PEE 96  
PEE H272 2H27 H 0 0 N N N ?      ?      ?      -21.454 -7.009 -2.186 H272 PEE 97  
PEE H273 3H27 H 0 0 N N N ?      ?      ?      -21.489 -7.444 -0.461 H273 PEE 98  
PEE H311 1H31 H 0 0 N N N ?      ?      ?      3.583   2.507  0.236  H311 PEE 99  
PEE H312 2H31 H 0 0 N N N ?      ?      ?      2.899   0.956  0.780  H312 PEE 100 
PEE H321 1H32 H 0 0 N N N ?      ?      ?      4.523   0.897  2.652  H321 PEE 101 
PEE H322 2H32 H 0 0 N N N ?      ?      ?      5.208   2.447  2.108  H322 PEE 102 
PEE H331 1H33 H 0 0 N N N ?      ?      ?      5.812   1.417  -0.065 H331 PEE 103 
PEE H332 2H33 H 0 0 N N N ?      ?      ?      5.127   -0.133 0.479  H332 PEE 104 
PEE H341 1H34 H 0 0 N N N ?      ?      ?      6.752   -0.193 2.351  H341 PEE 105 
PEE H342 2H34 H 0 0 N N N ?      ?      ?      7.436   1.358  1.807  H342 PEE 106 
PEE H351 1H35 H 0 0 N N N ?      ?      ?      8.040   0.328  -0.366 H351 PEE 107 
PEE H352 2H35 H 0 0 N N N ?      ?      ?      7.355   -1.222 0.178  H352 PEE 108 
PEE H361 1H36 H 0 0 N N N ?      ?      ?      8.980   -1.282 2.051  H361 PEE 109 
PEE H362 2H36 H 0 0 N N N ?      ?      ?      9.664   0.268  1.506  H362 PEE 110 
PEE H371 1H37 H 0 0 N N N ?      ?      ?      10.268  -0.762 -0.667 H371 PEE 111 
PEE H372 2H37 H 0 0 N N N ?      ?      ?      9.584   -2.312 -0.123 H372 PEE 112 
PEE H381 1H38 H 0 0 N N N ?      ?      ?      11.208  -2.371 1.750  H381 PEE 113 
PEE H382 2H38 H 0 0 N N N ?      ?      ?      11.893  -0.821 1.205  H382 PEE 114 
PEE H391 1H39 H 0 0 N N N ?      ?      ?      12.496  -1.851 -0.968 H391 PEE 115 
PEE H392 2H39 H 0 0 N N N ?      ?      ?      11.812  -3.401 -0.424 H392 PEE 116 
PEE H401 1H40 H 0 0 N N N ?      ?      ?      13.436  -3.461 1.449  H401 PEE 117 
PEE H402 2H40 H 0 0 N N N ?      ?      ?      14.121  -1.911 0.904  H402 PEE 118 
PEE H411 1H41 H 0 0 N N N ?      ?      ?      14.724  -2.940 -1.269 H411 PEE 119 
PEE H412 2H41 H 0 0 N N N ?      ?      ?      14.040  -4.491 -0.725 H412 PEE 120 
PEE H421 1H42 H 0 0 N N N ?      ?      ?      15.665  -4.550 1.148  H421 PEE 121 
PEE H422 2H42 H 0 0 N N N ?      ?      ?      16.349  -3.000 0.603  H422 PEE 122 
PEE H431 1H43 H 0 0 N N N ?      ?      ?      16.953  -4.030 -1.570 H431 PEE 123 
PEE H432 2H43 H 0 0 N N N ?      ?      ?      16.268  -5.580 -1.026 H432 PEE 124 
PEE H441 1H44 H 0 0 N N N ?      ?      ?      17.893  -5.640 0.847  H441 PEE 125 
PEE H442 2H44 H 0 0 N N N ?      ?      ?      18.577  -4.089 0.302  H442 PEE 126 
PEE H451 1H45 H 0 0 N N N ?      ?      ?      19.181  -5.119 -1.871 H451 PEE 127 
PEE H452 2H45 H 0 0 N N N ?      ?      ?      18.497  -6.669 -1.327 H452 PEE 128 
PEE H461 1H46 H 0 0 N N N ?      ?      ?      20.121  -6.729 0.546  H461 PEE 129 
PEE H462 2H46 H 0 0 N N N ?      ?      ?      20.805  -5.179 0.001  H462 PEE 130 
PEE H471 1H47 H 0 0 N N N ?      ?      ?      22.161  -7.087 -0.818 H471 PEE 131 
PEE H472 2H47 H 0 0 N N N ?      ?      ?      20.725  -7.759 -1.628 H472 PEE 132 
PEE H473 3H47 H 0 0 N N N ?      ?      ?      21.409  -6.209 -2.172 H473 PEE 133 
PEE HO1  HO1  H 0 1 N N N 64.418 68.360 97.022 -1.145  4.218  -2.548 HO1  PEE 134 
# 
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 
PEE C2  C1   SING N N 1   
PEE C2  C3   SING N N 2   
PEE C2  O2   SING N N 3   
PEE C2  H2   SING N N 4   
PEE C1  O3P  SING N N 5   
PEE C1  H11  SING N N 6   
PEE C1  H12  SING N N 7   
PEE N   C5   SING N N 8   
PEE N   HN1  SING N N 9   
PEE N   HN2  SING N N 10  
PEE N   HN3  SING N N 11  
PEE C3  O3   SING N N 12  
PEE C3  H31  SING N N 13  
PEE C3  H32  SING N N 14  
PEE C4  C5   SING N N 15  
PEE C4  O4P  SING N N 16  
PEE C4  H41  SING N N 17  
PEE C4  H42  SING N N 18  
PEE C5  H51  SING N N 19  
PEE C5  H52  SING N N 20  
PEE C10 C11  SING N N 21  
PEE C10 O4   DOUB N N 22  
PEE C10 O2   SING N N 23  
PEE C11 C12  SING N N 24  
PEE C11 H111 SING N N 25  
PEE C11 H112 SING N N 26  
PEE C12 C13  SING N N 27  
PEE C12 H121 SING N N 28  
PEE C12 H122 SING N N 29  
PEE C13 C14  SING N N 30  
PEE C13 H131 SING N N 31  
PEE C13 H132 SING N N 32  
PEE C14 C15  SING N N 33  
PEE C14 H141 SING N N 34  
PEE C14 H142 SING N N 35  
PEE C15 C16  SING N N 36  
PEE C15 H151 SING N N 37  
PEE C15 H152 SING N N 38  
PEE C16 C17  SING N N 39  
PEE C16 H161 SING N N 40  
PEE C16 H162 SING N N 41  
PEE C17 C18  SING N N 42  
PEE C17 H171 SING N N 43  
PEE C17 H172 SING N N 44  
PEE C18 C19  SING N N 45  
PEE C18 H181 SING N N 46  
PEE C18 H182 SING N N 47  
PEE C19 C20  SING N N 48  
PEE C19 H191 SING N N 49  
PEE C19 H192 SING N N 50  
PEE C20 C21  SING N N 51  
PEE C20 H201 SING N N 52  
PEE C20 H202 SING N N 53  
PEE C21 C22  SING N N 54  
PEE C21 H211 SING N N 55  
PEE C21 H212 SING N N 56  
PEE C22 C23  SING N N 57  
PEE C22 H221 SING N N 58  
PEE C22 H222 SING N N 59  
PEE C23 C24  SING N N 60  
PEE C23 H231 SING N N 61  
PEE C23 H232 SING N N 62  
PEE C24 C25  SING N N 63  
PEE C24 H241 SING N N 64  
PEE C24 H242 SING N N 65  
PEE C25 C26  SING N N 66  
PEE C25 H251 SING N N 67  
PEE C25 H252 SING N N 68  
PEE C26 C27  SING N N 69  
PEE C26 H261 SING N N 70  
PEE C26 H262 SING N N 71  
PEE C27 H271 SING N N 72  
PEE C27 H272 SING N N 73  
PEE C27 H273 SING N N 74  
PEE C30 C31  SING N N 75  
PEE C30 O5   DOUB N N 76  
PEE C30 O3   SING N N 77  
PEE C31 C32  SING N N 78  
PEE C31 H311 SING N N 79  
PEE C31 H312 SING N N 80  
PEE C32 C33  SING N N 81  
PEE C32 H321 SING N N 82  
PEE C32 H322 SING N N 83  
PEE C33 C34  SING N N 84  
PEE C33 H331 SING N N 85  
PEE C33 H332 SING N N 86  
PEE C34 C35  SING N N 87  
PEE C34 H341 SING N N 88  
PEE C34 H342 SING N N 89  
PEE C35 C36  SING N N 90  
PEE C35 H351 SING N N 91  
PEE C35 H352 SING N N 92  
PEE C36 C37  SING N N 93  
PEE C36 H361 SING N N 94  
PEE C36 H362 SING N N 95  
PEE C37 C38  SING N N 96  
PEE C37 H371 SING N N 97  
PEE C37 H372 SING N N 98  
PEE C38 C39  SING N N 99  
PEE C38 H381 SING N N 100 
PEE C38 H382 SING N N 101 
PEE C39 C40  SING N N 102 
PEE C39 H391 SING N N 103 
PEE C39 H392 SING N N 104 
PEE C40 C41  SING N N 105 
PEE C40 H401 SING N N 106 
PEE C40 H402 SING N N 107 
PEE C41 C42  SING N N 108 
PEE C41 H411 SING N N 109 
PEE C41 H412 SING N N 110 
PEE C42 C43  SING N N 111 
PEE C42 H421 SING N N 112 
PEE C42 H422 SING N N 113 
PEE C43 C44  SING N N 114 
PEE C43 H431 SING N N 115 
PEE C43 H432 SING N N 116 
PEE C44 C45  SING N N 117 
PEE C44 H441 SING N N 118 
PEE C44 H442 SING N N 119 
PEE C45 C46  SING N N 120 
PEE C45 H451 SING N N 121 
PEE C45 H452 SING N N 122 
PEE C46 C47  SING N N 123 
PEE C46 H461 SING N N 124 
PEE C46 H462 SING N N 125 
PEE C47 H471 SING N N 126 
PEE C47 H472 SING N N 127 
PEE C47 H473 SING N N 128 
PEE O1P P    SING N N 129 
PEE O1P HO1  SING N N 130 
PEE O2P P    DOUB N N 131 
PEE O3P P    SING N N 132 
PEE O4P P    SING N N 133 
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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 
PEE SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[NH3+])O)CCCCCCCCCCCCCCCCC 
PEE 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)/p+1/fC41H83NO8P/h42,45H/q+1 
PEE InChIKey         InChI                1.02b LVNGJLRDBYCPGB-XTYPEBOUCZ 
PEE SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OCC(CO[P@@](O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC 
PEE SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OCC(CO[P](O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC 
PEE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC 
PEE 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 
PEE "SYSTEMATIC NAME" ACDLabs              10.04 "(4R)-4-hydroxy-7-(octadecanoyloxy)-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide" 
PEE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethylazanium                    
# 
