data_PEH
# 
_chem_comp.id                                    PEH 
_chem_comp.name                                  DI-STEAROYL-3-SN-PHOSPHATIDYLETHANOLAMINE 
_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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-11 
_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                     PEH 
_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        1M56 
_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 
PEH P    P    P 0 1 N N S -13.383 163.300 7.321   -5.192 -1.534 0.381   P    PEH 1   
PEH N    N    N 0 1 N N N -8.958  162.800 9.535   -4.250 -4.224 3.621   N    PEH 2   
PEH O11  O11  O 0 1 N N N -13.219 164.184 5.982   -4.277 -0.227 0.164   O11  PEH 3   
PEH O12  O12  O 0 1 N N N -12.136 163.719 8.283   -4.398 -2.601 1.288   O12  PEH 4   
PEH O13  O13  O 0 1 N N N -13.221 161.834 7.035   -5.534 -2.193 -1.047  O13  PEH 5   
PEH O14  O14  O 0 1 N N N -14.720 163.647 7.953   -6.450 -1.149 1.060   O14  PEH 6   
PEH C11  C11  C 0 1 N N N -11.051 162.786 8.339   -5.257 -3.732 1.444   C11  PEH 7   
PEH C12  C12  C 0 1 N N N -9.821  163.637 8.618   -4.558 -4.789 2.301   C12  PEH 8   
PEH C1   C1   C 0 1 N N N -14.410 164.686 5.392   -5.034 0.676  -0.643  C1   PEH 9   
PEH C2   C2   C 0 1 N N R -14.128 166.112 4.973   -4.217 1.946  -0.888  C2   PEH 10  
PEH C3   C3   C 0 1 N N N -12.844 166.034 4.217   -3.891 2.610  0.451   C3   PEH 11  
PEH O31  O31  O 0 1 N N N -12.653 166.966 3.151   -3.123 1.691  1.272   O31  PEH 12  
PEH O32  O32  O 0 1 N N N -13.860 165.335 1.676   -3.003 3.159  2.920   O32  PEH 13  
PEH C31  C31  C 0 1 N N N -13.088 166.346 1.796   -2.723 2.061  2.499   C31  PEH 14  
PEH C32  C32  C 0 1 N N N -12.517 167.145 0.603   -1.926 1.108  3.351   C32  PEH 15  
PEH C33  C33  C 0 1 N N N -13.470 168.269 0.162   -1.600 1.771  4.690   C33  PEH 16  
PEH C34  C34  C 0 1 N N N -13.193 168.694 -1.269  -0.791 0.803  5.556   C34  PEH 17  
PEH C35  C35  C 0 1 N N N -14.428 169.325 -1.855  -0.465 1.467  6.895   C35  PEH 18  
PEH C36  C36  C 0 1 N N N -14.398 169.375 -3.381  0.343  0.499  7.761   C36  PEH 19  
PEH C37  C37  C 0 1 N N N -15.743 169.910 -3.891  0.669  1.162  9.100   C37  PEH 20  
PEH C38  C38  C 0 1 N N N -15.645 170.455 -5.303  1.478  0.194  9.965   C38  PEH 21  
PEH C39  C39  C 0 1 N N N -14.334 171.202 -5.419  1.804  0.858  11.305  C39  PEH 22  
PEH C3A  C3A  C 0 1 N N N -13.931 171.341 -6.878  2.613  -0.109 12.170  C3A  PEH 23  
PEH C3B  C3B  C 0 1 N N N -15.197 171.213 -7.711  2.939  0.553  13.510  C3B  PEH 24  
PEH C3C  C3C  C 0 1 N N N -14.949 171.721 -9.136  3.748  -0.414 14.375  C3C  PEH 25  
PEH C3D  C3D  C 0 1 N N N -15.928 171.002 -10.050 4.074  0.249  15.715  C3D  PEH 26  
PEH C3E  C3E  C 0 1 N N N -15.961 171.505 -11.469 4.883  -0.718 16.580  C3E  PEH 27  
PEH C3F  C3F  C 0 1 N N N -14.616 171.284 -12.134 5.208  -0.055 17.920  C3F  PEH 28  
PEH C3G  C3G  C 0 1 N N N -14.259 172.351 -13.156 6.018  -1.023 18.785  C3G  PEH 29  
PEH C3H  C3H  C 0 1 N N N -15.016 172.157 -14.469 6.343  -0.359 20.125  C3H  PEH 30  
PEH C3I  C3I  C 0 1 N N N -16.490 172.014 -14.125 7.153  -1.327 20.990  C3I  PEH 31  
PEH O21  O21  O 0 1 N N N -15.130 166.475 4.047   -2.982 1.604  -1.571  O21  PEH 32  
PEH O22  O22  O 0 1 N N N -16.026 168.088 5.671   -3.928 1.857  -3.552  O22  PEH 33  
PEH C21  C21  C 0 1 N N N -15.901 167.744 4.467   -2.939 1.587  -2.912  C21  PEH 34  
PEH C22  C22  C 0 1 N N N -16.466 168.490 3.298   -1.658 1.231  -3.621  C22  PEH 35  
PEH C23  C23  C 0 1 N N N -15.494 169.478 2.692   -1.880 1.287  -5.134  C23  PEH 36  
PEH C24  C24  C 0 1 N N N -16.079 170.715 2.039   -0.578 0.926  -5.854  C24  PEH 37  
PEH C25  C25  C 0 1 N N N -17.318 170.422 1.182   -0.800 0.981  -7.366  C25  PEH 38  
PEH C26  C26  C 0 1 N N N -17.247 171.160 -0.135  0.500  0.620  -8.086  C26  PEH 39  
PEH C27  C27  C 0 1 N N N -18.322 170.736 -1.072  0.278  0.675  -9.599  C27  PEH 40  
PEH C28  C28  C 0 1 N N N -18.821 171.852 -1.949  1.579  0.314  -10.318 C28  PEH 41  
PEH C29  C29  C 0 1 N N N -19.103 171.334 -3.341  1.358  0.370  -11.831 C29  PEH 42  
PEH C2A  C2A  C 0 1 N N N -19.487 172.370 -4.364  2.659  0.009  -12.551 C2A  PEH 43  
PEH C2B  C2B  C 0 1 N N N -18.235 173.010 -4.945  2.437  0.064  -14.064 C2B  PEH 44  
PEH C2C  C2C  C 0 1 N N N -18.644 174.138 -5.878  3.738  -0.296 -14.783 C2C  PEH 45  
PEH C2D  C2D  C 0 1 N N N -17.518 174.499 -6.827  3.517  -0.241 -16.296 C2D  PEH 46  
PEH C2E  C2E  C 0 1 N N N -17.854 175.834 -7.497  4.818  -0.602 -17.016 C2E  PEH 47  
PEH C2F  C2F  C 0 1 N N N -17.662 175.757 -9.010  4.596  -0.546 -18.529 C2F  PEH 48  
PEH C2G  C2G  C 0 1 N N N -17.310 177.104 -9.614  5.897  -0.908 -19.248 C2G  PEH 49  
PEH C2H  C2H  C 0 1 N N N -17.612 177.098 -11.094 5.676  -0.852 -20.761 C2H  PEH 50  
PEH C2I  C2I  C 0 1 N N N -18.346 178.356 -11.517 6.977  -1.213 -21.481 C2I  PEH 51  
PEH HN1  1HN  H 0 1 N N N -8.133  163.370 9.722   -3.792 -4.952 4.149   HN1  PEH 52  
PEH HN2  2HN  H 0 1 N N N -8.742  161.873 9.165   -3.564 -3.499 3.472   HN2  PEH 53  
PEH HPO  HPO  H 0 1 N N N -13.317 161.313 7.823   -4.689 -2.429 -1.455  HPO  PEH 54  
PEH H111 1H11 H 0 0 N N N -11.203 161.957 9.068   -6.181 -3.422 1.931   H111 PEH 55  
PEH H112 2H11 H 0 0 N N N -10.960 162.141 7.433   -5.486 -4.152 0.464   H112 PEH 56  
PEH H121 1H12 H 0 0 N N N -10.056 164.649 9.021   -5.214 -5.652 2.419   H121 PEH 57  
PEH H122 2H12 H 0 0 N N N -9.295  163.983 7.697   -3.634 -5.100 1.813   H122 PEH 58  
PEH H11  1H1  H 0 1 N N N -14.787 164.050 4.557   -5.960 0.933  -0.130  H11  PEH 59  
PEH H12  2H1  H 0 1 N N N -15.301 164.592 6.055   -5.265 0.203  -1.597  H12  PEH 60  
PEH H2   H2   H 0 1 N N N -14.093 166.825 5.829   -4.794 2.636  -1.504  H2   PEH 61  
PEH H31  1H3  H 0 1 N N N -11.990 166.107 4.930   -4.818 2.867  0.963   H31  PEH 62  
PEH H32  2H3  H 0 1 N N N -12.704 164.997 3.831   -3.310 3.515  0.276   H32  PEH 63  
PEH H321 1H32 H 0 0 N N N -11.499 167.540 0.828   -0.999 0.851  2.838   H321 PEH 64  
PEH H322 2H32 H 0 0 N N N -12.258 166.473 -0.249  -2.508 0.203  3.525   H322 PEH 65  
PEH H331 1H33 H 0 0 N N N -14.537 167.980 0.304   -2.527 2.028  5.203   H331 PEH 66  
PEH H332 2H33 H 0 0 N N N -13.432 169.136 0.861   -1.019 2.676  4.516   H332 PEH 67  
PEH H341 1H34 H 0 0 N N N -12.302 169.361 -1.345  0.135  0.546  5.043   H341 PEH 68  
PEH H342 2H34 H 0 0 N N N -12.814 167.850 -1.892  -1.373 -0.101 5.730   H342 PEH 69  
PEH H351 1H35 H 0 0 N N N -15.349 168.814 -1.489  -1.392 1.724  7.408   H351 PEH 70  
PEH H352 2H35 H 0 0 N N N -14.601 170.339 -1.425  0.116  2.372  6.721   H352 PEH 71  
PEH H361 1H36 H 0 0 N N N -13.533 169.961 -3.769  1.270  0.242  7.248   H361 PEH 72  
PEH H362 2H36 H 0 0 N N N -14.134 168.390 -3.832  -0.238 -0.405 7.935   H362 PEH 73  
PEH H371 1H37 H 0 0 N N N -16.541 169.135 -3.812  -0.257 1.419  9.613   H371 PEH 74  
PEH H372 2H37 H 0 0 N N N -16.165 170.670 -3.193  1.251  2.067  8.926   H372 PEH 75  
PEH H381 1H38 H 0 0 N N N -15.763 169.665 -6.081  2.405  -0.062 9.453   H381 PEH 76  
PEH H382 2H38 H 0 0 N N N -16.524 171.077 -5.589  0.896  -0.710 10.140  H382 PEH 77  
PEH H391 1H39 H 0 0 N N N -14.371 172.189 -4.902  0.877  1.115  11.818  H391 PEH 78  
PEH H392 2H39 H 0 0 N N N -13.530 170.727 -4.809  2.385  1.763  11.131  H392 PEH 79  
PEH H3A1 1H3A H 0 0 N N N -13.364 172.278 -7.086  3.540  -0.367 11.658  H3A1 PEH 80  
PEH H3A2 2H3A H 0 0 N N N -13.135 170.621 -7.181  2.031  -1.014 12.345  H3A2 PEH 81  
PEH H3B1 1H3B H 0 0 N N N -15.596 170.171 -7.704  2.012  0.810  14.023  H3B1 PEH 82  
PEH H3B2 2H3B H 0 0 N N N -16.063 171.724 -7.231  3.520  1.458  13.335  H3B2 PEH 83  
PEH H3C1 1H3C H 0 0 N N N -15.009 172.831 -9.219  4.675  -0.671 13.863  H3C1 PEH 84  
PEH H3C2 2H3C H 0 0 N N N -13.887 171.609 -9.459  3.166  -1.319 14.550  H3C2 PEH 85  
PEH H3D1 1H3D H 0 0 N N N -15.733 169.904 -10.035 3.147  0.506  16.228  H3D1 PEH 86  
PEH H3D2 2H3D H 0 0 N N N -16.952 171.023 -9.610  4.655  1.154  15.540  H3D2 PEH 87  
PEH H3E1 1H3E H 0 0 N N N -16.794 171.049 -12.053 5.810  -0.976 16.067  H3E1 PEH 88  
PEH H3E2 2H3E H 0 0 N N N -16.283 172.570 -11.525 4.301  -1.623 16.755  H3E2 PEH 89  
PEH H3F1 1H3F H 0 0 N N N -13.810 171.185 -11.369 4.282  0.201  18.432  H3F1 PEH 90  
PEH H3F2 2H3F H 0 0 N N N -14.564 170.268 -12.590 5.790  0.849  17.745  H3F2 PEH 91  
PEH H3G1 1H3G H 0 0 N N N -14.416 173.375 -12.744 6.945  -1.280 18.272  H3G1 PEH 92  
PEH H3G2 2H3G H 0 0 N N N -13.158 172.397 -13.325 5.436  -1.928 18.960  H3G2 PEH 93  
PEH H3H1 1H3H H 0 0 N N N -14.817 172.966 -15.210 5.417  -0.102 20.637  H3H1 PEH 94  
PEH H3H2 2H3H H 0 0 N N N -14.625 171.306 -15.075 6.925  0.545  19.950  H3H2 PEH 95  
PEH H3I1 1H3I H 0 0 N N N -17.042 171.872 -15.083 7.385  -0.855 21.944  H3I1 PEH 96  
PEH H3I2 2H3I H 0 0 N N N -16.688 171.204 -13.384 6.571  -2.232 21.164  H3I2 PEH 97  
PEH H3I3 3H3I H 0 0 N N N -16.880 172.864 -13.518 8.080  -1.585 20.477  H3I3 PEH 98  
PEH H221 1H22 H 0 0 N N N -16.846 167.783 2.523   -0.879 1.941  -3.342  H221 PEH 99  
PEH H222 2H22 H 0 0 N N N -17.421 168.993 3.574   -1.352 0.225  -3.335  H222 PEH 100 
PEH H231 1H23 H 0 0 N N N -14.747 169.783 3.462   -2.658 0.577  -5.413  H231 PEH 101 
PEH H232 2H23 H 0 0 N N N -14.835 168.950 1.962   -2.186 2.293  -5.420  H232 PEH 102 
PEH H241 1H24 H 0 0 N N N -16.301 171.497 2.801   0.199  1.635  -5.574  H241 PEH 103 
PEH H242 2H24 H 0 0 N N N -15.304 171.252 1.443   -0.273 -0.080 -5.568  H242 PEH 104 
PEH H251 1H25 H 0 0 N N N -17.467 169.327 1.033   -1.579 0.271  -7.646  H251 PEH 105 
PEH H252 2H25 H 0 0 N N N -18.261 170.647 1.730   -1.106 1.987  -7.652  H252 PEH 106 
PEH H261 1H26 H 0 0 N N N -17.257 172.264 0.019   1.279  1.330  -7.807  H261 PEH 107 
PEH H262 2H26 H 0 0 N N N -16.239 171.057 -0.602  0.806  -0.386 -7.800  H262 PEH 108 
PEH H271 1H27 H 0 0 N N N -17.991 169.866 -1.686  -0.499 -0.033 -9.878  H271 PEH 109 
PEH H272 2H27 H 0 0 N N N -19.164 170.260 -0.518  -0.027 1.682  -9.885  H272 PEH 110 
PEH H281 1H28 H 0 0 N N N -19.707 172.364 -1.507  2.358  1.024  -10.039 H281 PEH 111 
PEH H282 2H28 H 0 0 N N N -18.119 172.718 -1.960  1.885  -0.691 -10.033 H282 PEH 112 
PEH H291 1H29 H 0 0 N N N -18.232 170.743 -3.708  0.579  -0.339 -12.111 H291 PEH 113 
PEH H292 2H29 H 0 0 N N N -19.881 170.537 -3.298  1.052  1.376  -12.117 H292 PEH 114 
PEH H2A1 1H2A H 0 0 N N N -20.149 171.950 -5.156  3.438  0.718  -12.272 H2A1 PEH 115 
PEH H2A2 2H2A H 0 0 N N N -20.191 173.128 -3.948  2.965  -0.997 -12.265 H2A2 PEH 116 
PEH H2B1 1H2B H 0 0 N N N -17.525 173.348 -4.154  1.659  -0.645 -14.343 H2B1 PEH 117 
PEH H2B2 2H2B H 0 0 N N N -17.570 172.266 -5.443  2.131  1.070  -14.350 H2B2 PEH 118 
PEH H2C1 1H2C H 0 0 N N N -19.582 173.894 -6.428  4.517  0.413  -14.504 H2C1 PEH 119 
PEH H2C2 2H2C H 0 0 N N N -19.004 175.028 -5.311  4.044  -1.303 -14.498 H2C2 PEH 120 
PEH H2D1 1H2D H 0 0 N N N -16.522 174.511 -6.324  2.738  -0.950 -16.576 H2D1 PEH 121 
PEH H2D2 2H2D H 0 0 N N N -17.306 173.691 -7.565  3.211  0.765  -16.582 H2D2 PEH 122 
PEH H2E1 1H2E H 0 0 N N N -18.880 176.178 -7.231  5.597  0.107  -16.736 H2E1 PEH 123 
PEH H2E2 2H2E H 0 0 N N N -17.271 176.673 -7.052  5.124  -1.608 -16.730 H2E2 PEH 124 
PEH H2F1 1H2F H 0 0 N N N -16.905 174.983 -9.281  3.817  -1.256 -18.808 H2F1 PEH 125 
PEH H2F2 2H2F H 0 0 N N N -18.555 175.313 -9.507  4.290  0.459  -18.814 H2F2 PEH 126 
PEH H2G1 1H2G H 0 0 N N N -17.817 177.944 -9.086  6.676  -0.198 -18.969 H2G1 PEH 127 
PEH H2G2 2H2G H 0 0 N N N -16.254 177.394 -9.403  6.203  -1.914 -18.962 H2G2 PEH 128 
PEH H2H1 1H2H H 0 0 N N N -16.687 176.942 -11.698 4.897  -1.562 -21.040 H2H1 PEH 129 
PEH H2H2 2H2H H 0 0 N N N -18.170 176.180 -11.392 5.370  0.153  -21.047 H2H2 PEH 130 
PEH H2I1 1H2I H 0 0 N N N -18.568 178.351 -12.609 6.819  -1.174 -22.558 H2I1 PEH 131 
PEH H2I2 2H2I H 0 0 N N N -19.270 178.511 -10.912 7.755  -0.504 -21.201 H2I2 PEH 132 
PEH H2I3 3H2I H 0 0 N N N -17.787 179.273 -11.218 7.283  -2.220 -21.195 H2I3 PEH 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 
PEH P   O11  SING N N 1   
PEH P   O12  SING N N 2   
PEH P   O13  SING N N 3   
PEH P   O14  DOUB N N 4   
PEH N   C12  SING N N 5   
PEH N   HN1  SING N N 6   
PEH N   HN2  SING N N 7   
PEH O11 C1   SING N N 8   
PEH O12 C11  SING N N 9   
PEH O13 HPO  SING N N 10  
PEH C11 C12  SING N N 11  
PEH C11 H111 SING N N 12  
PEH C11 H112 SING N N 13  
PEH C12 H121 SING N N 14  
PEH C12 H122 SING N N 15  
PEH C1  C2   SING N N 16  
PEH C1  H11  SING N N 17  
PEH C1  H12  SING N N 18  
PEH C2  C3   SING N N 19  
PEH C2  O21  SING N N 20  
PEH C2  H2   SING N N 21  
PEH C3  O31  SING N N 22  
PEH C3  H31  SING N N 23  
PEH C3  H32  SING N N 24  
PEH O31 C31  SING N N 25  
PEH O32 C31  DOUB N N 26  
PEH C31 C32  SING N N 27  
PEH C32 C33  SING N N 28  
PEH C32 H321 SING N N 29  
PEH C32 H322 SING N N 30  
PEH C33 C34  SING N N 31  
PEH C33 H331 SING N N 32  
PEH C33 H332 SING N N 33  
PEH C34 C35  SING N N 34  
PEH C34 H341 SING N N 35  
PEH C34 H342 SING N N 36  
PEH C35 C36  SING N N 37  
PEH C35 H351 SING N N 38  
PEH C35 H352 SING N N 39  
PEH C36 C37  SING N N 40  
PEH C36 H361 SING N N 41  
PEH C36 H362 SING N N 42  
PEH C37 C38  SING N N 43  
PEH C37 H371 SING N N 44  
PEH C37 H372 SING N N 45  
PEH C38 C39  SING N N 46  
PEH C38 H381 SING N N 47  
PEH C38 H382 SING N N 48  
PEH C39 C3A  SING N N 49  
PEH C39 H391 SING N N 50  
PEH C39 H392 SING N N 51  
PEH C3A C3B  SING N N 52  
PEH C3A H3A1 SING N N 53  
PEH C3A H3A2 SING N N 54  
PEH C3B C3C  SING N N 55  
PEH C3B H3B1 SING N N 56  
PEH C3B H3B2 SING N N 57  
PEH C3C C3D  SING N N 58  
PEH C3C H3C1 SING N N 59  
PEH C3C H3C2 SING N N 60  
PEH C3D C3E  SING N N 61  
PEH C3D H3D1 SING N N 62  
PEH C3D H3D2 SING N N 63  
PEH C3E C3F  SING N N 64  
PEH C3E H3E1 SING N N 65  
PEH C3E H3E2 SING N N 66  
PEH C3F C3G  SING N N 67  
PEH C3F H3F1 SING N N 68  
PEH C3F H3F2 SING N N 69  
PEH C3G C3H  SING N N 70  
PEH C3G H3G1 SING N N 71  
PEH C3G H3G2 SING N N 72  
PEH C3H C3I  SING N N 73  
PEH C3H H3H1 SING N N 74  
PEH C3H H3H2 SING N N 75  
PEH C3I H3I1 SING N N 76  
PEH C3I H3I2 SING N N 77  
PEH C3I H3I3 SING N N 78  
PEH O21 C21  SING N N 79  
PEH O22 C21  DOUB N N 80  
PEH C21 C22  SING N N 81  
PEH C22 C23  SING N N 82  
PEH C22 H221 SING N N 83  
PEH C22 H222 SING N N 84  
PEH C23 C24  SING N N 85  
PEH C23 H231 SING N N 86  
PEH C23 H232 SING N N 87  
PEH C24 C25  SING N N 88  
PEH C24 H241 SING N N 89  
PEH C24 H242 SING N N 90  
PEH C25 C26  SING N N 91  
PEH C25 H251 SING N N 92  
PEH C25 H252 SING N N 93  
PEH C26 C27  SING N N 94  
PEH C26 H261 SING N N 95  
PEH C26 H262 SING N N 96  
PEH C27 C28  SING N N 97  
PEH C27 H271 SING N N 98  
PEH C27 H272 SING N N 99  
PEH C28 C29  SING N N 100 
PEH C28 H281 SING N N 101 
PEH C28 H282 SING N N 102 
PEH C29 C2A  SING N N 103 
PEH C29 H291 SING N N 104 
PEH C29 H292 SING N N 105 
PEH C2A C2B  SING N N 106 
PEH C2A H2A1 SING N N 107 
PEH C2A H2A2 SING N N 108 
PEH C2B C2C  SING N N 109 
PEH C2B H2B1 SING N N 110 
PEH C2B H2B2 SING N N 111 
PEH C2C C2D  SING N N 112 
PEH C2C H2C1 SING N N 113 
PEH C2C H2C2 SING N N 114 
PEH C2D C2E  SING N N 115 
PEH C2D H2D1 SING N N 116 
PEH C2D H2D2 SING N N 117 
PEH C2E C2F  SING N N 118 
PEH C2E H2E1 SING N N 119 
PEH C2E H2E2 SING N N 120 
PEH C2F C2G  SING N N 121 
PEH C2F H2F1 SING N N 122 
PEH C2F H2F2 SING N N 123 
PEH C2G C2H  SING N N 124 
PEH C2G H2G1 SING N N 125 
PEH C2G H2G2 SING N N 126 
PEH C2H C2I  SING N N 127 
PEH C2H H2H1 SING N N 128 
PEH C2H H2H2 SING N N 129 
PEH C2I H2I1 SING N N 130 
PEH C2I H2I2 SING N N 131 
PEH 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 
PEH SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCCCC 
PEH 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/h45H 
PEH InChIKey         InChI                1.02b LVNGJLRDBYCPGB-SZVBQBPMDT 
PEH SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC 
PEH SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC 
PEH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC 
PEH SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)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 
PEH "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate"       
PEH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-octadecanoyloxy-propan-2-yl] octadecanoate" 
# 
