data_PIE
# 
_chem_comp.id                                    PIE 
_chem_comp.name                                  1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H80 O13 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2002-09-09 
_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                        836.061 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PIE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1KB9 
_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 
PIE P      P      P 0  1 N N N -20.133 38.624 20.223 0.806   3.562  -1.294 P      PIE 1   
PIE O11    O11    O 0  1 N N N -20.812 39.484 19.125 0.126   2.204  -1.827 O11    PIE 2   
PIE O12    O12    O 0  1 N N N -20.831 37.219 20.232 1.351   4.370  -2.493 O12    PIE 3   
PIE O13    O13    O -1 1 N N N -20.561 39.191 21.486 -0.248  4.404  -0.541 O13    PIE 4   
PIE O14    O14    O 0  1 N N N -18.883 38.312 20.448 2.017   3.200  -0.296 O14    PIE 5   
PIE C1     C1     C 0  1 N N N -21.734 39.062 18.089 -0.910  2.186  -2.811 C1     PIE 6   
PIE C2     C2     C 0  1 N N R -21.495 40.065 16.909 -1.327  0.740  -3.087 C2     PIE 7   
PIE C3     C3     C 0  1 N N N -21.938 41.418 17.493 -0.097  -0.079 -3.483 C3     PIE 8   
PIE O31    O31    O 0  1 N N N -21.722 42.313 16.454 0.919   0.044  -2.452 O31    PIE 9   
PIE O32    O32    O 0  1 N N N -22.434 44.082 17.703 2.223   -1.280 -3.647 O32    PIE 10  
PIE C31    C31    C 0  1 N N N -22.013 43.590 16.704 2.069   -0.619 -2.648 C31    PIE 11  
PIE C32    C32    C 0  1 N N N -21.694 44.335 15.446 3.169   -0.538 -1.621 C32    PIE 12  
PIE C33    C33    C 0  1 N N N -21.945 45.840 15.519 4.361   -1.378 -2.083 C33    PIE 13  
PIE C34    C34    C 0  1 N N N -20.601 46.563 15.540 5.478   -1.296 -1.041 C34    PIE 14  
PIE C35    C35    C 0  1 N N N -20.487 47.537 14.386 6.670   -2.136 -1.504 C35    PIE 15  
PIE C36    C36    C 0  1 N N N -19.140 48.227 14.449 7.787   -2.054 -0.461 C36    PIE 16  
PIE C37    C37    C 0  1 N N N -18.994 49.064 15.715 8.979   -2.894 -0.924 C37    PIE 17  
PIE C38    C38    C 0  1 N N N -17.899 49.839 15.260 10.096  -2.812 0.119  C38    PIE 18  
PIE C39    C39    C 0  1 N N N -16.755 49.375 14.294 11.288  -3.652 -0.344 C39    PIE 19  
PIE C40    C40    C 0  1 N N N -15.473 48.891 15.014 12.405  -3.571 0.699  C40    PIE 20  
PIE C41    C41    C 0  1 N N N -14.251 48.981 14.087 13.597  -4.411 0.236  C41    PIE 21  
PIE C42    C42    C 0  1 N N N -12.972 49.334 14.860 14.714  -4.329 1.278  C42    PIE 22  
PIE O21    O21    O 0  1 N N N -20.108 40.257 16.607 -1.923  0.171  -1.891 O21    PIE 23  
PIE O22    O22    O 0  1 N N N -20.141 39.281 14.605 -3.892  0.889  -2.590 O22    PIE 24  
PIE C21    C21    C 0  1 N N N -19.856 40.167 15.296 -3.250  0.311  -1.746 C21    PIE 25  
PIE C22    C22    C 0  1 N N N -19.124 41.372 14.784 -3.938  -0.253 -0.530 C22    PIE 26  
PIE C23    C23    C 0  1 N N N -18.516 41.220 13.375 -5.438  0.041  -0.610 C23    PIE 27  
PIE C24    C24    C 0  1 N N N -19.605 41.179 12.302 -6.136  -0.532 0.625  C24    PIE 28  
PIE C25    C25    C 0  1 N N N -20.051 42.567 11.860 -7.636  -0.237 0.544  C25    PIE 29  
PIE C26    C26    C 0  1 N N N -21.146 42.446 10.778 -8.335  -0.811 1.779  C26    PIE 30  
PIE C27    C27    C 0  1 N N N -21.581 43.852 10.338 -9.834  -0.516 1.699  C27    PIE 31  
PIE C28    C28    C 0  1 N N N -20.724 44.410 9.172  -10.533 -1.089 2.933  C28    PIE 32  
PIE C29    C29    C 0  1 N N N -19.585 45.295 9.748  -12.010 -0.799 2.855  C29    PIE 33  
PIE C47    C47    C 0  1 N N N -18.178 44.640 9.678  -12.875 -1.779 2.941  C47    PIE 34  
PIE C48    C48    C 0  1 N N N -17.157 45.634 10.284 -14.352 -1.489 2.862  C48    PIE 35  
PIE C49    C49    C 0  1 N N N -15.731 45.035 10.242 -14.978 -2.332 1.750  C49    PIE 36  
PIE C50    C50    C 0  1 N N N -14.724 46.208 10.150 -16.478 -2.038 1.670  C50    PIE 37  
PIE C51    C51    C 0  1 N N N -13.259 45.737 10.101 -17.104 -2.881 0.558  C51    PIE 38  
PIE "C1'"  "C1'"  C 0  1 N N S -15.473 36.260 20.752 3.719   5.203  2.388  "C1'"  PIE 39  
PIE "C2'"  "C2'"  C 0  1 N N N -15.980 34.968 20.130 5.160   4.916  1.961  "C2'"  PIE 40  
PIE "C3'"  "C3'"  C 0  1 N N R -16.934 35.264 18.928 5.256   4.957  0.434  "C3'"  PIE 41  
PIE "C4'"  "C4'"  C 0  1 N N R -18.163 36.109 19.368 4.326   3.900  -0.165 "C4'"  PIE 42  
PIE "C5'"  "C5'"  C 0  1 N N N -17.710 37.512 20.014 2.885   4.188  0.263  "C5'"  PIE 43  
PIE "C6'"  "C6'"  C 0  1 N N R -16.737 37.099 21.260 2.789   4.146  1.789  "C6'"  PIE 44  
PIE "O1'"  "O1'"  O 0  1 N N N -14.627 35.930 21.868 3.629   5.164  3.814  "O1'"  PIE 45  
PIE "O2'"  "O2'"  O 0  1 N N N -14.883 34.189 19.657 6.028   5.903  2.520  "O2'"  PIE 46  
PIE "O3'"  "O3'"  O 0  1 N N N -17.380 34.020 18.382 6.602   4.689  0.035  "O3'"  PIE 47  
PIE "O4'"  "O4'"  O 0  1 N N N -18.902 35.368 20.347 4.713   2.606  0.302  "O4'"  PIE 48  
PIE "O6'"  "O6'"  O 0  1 N N N -16.314 38.306 21.845 1.443   4.414  2.189  "O6'"  PIE 49  
PIE C52    C52    C 0  1 N N N ?       ?      ?      -18.604 -2.587 0.478  C52    PIE 50  
PIE C53    C53    C 0  1 N N N ?       ?      ?      -19.230 -3.430 -0.635 C53    PIE 51  
PIE C54    C54    C 0  1 N N N ?       ?      ?      -20.729 -3.136 -0.715 C54    PIE 52  
PIE C55    C55    C 0  1 N N N ?       ?      ?      -21.356 -3.979 -1.827 C55    PIE 53  
PIE C43    C43    C 0  1 N N N ?       ?      ?      15.906  -5.169 0.816  C43    PIE 54  
PIE C44    C44    C 0  1 N N N ?       ?      ?      17.023  -5.087 1.858  C44    PIE 55  
PIE C45    C45    C 0  1 N N N ?       ?      ?      18.215  -5.927 1.395  C45    PIE 56  
PIE C46    C46    C 0  1 N N N ?       ?      ?      19.332  -5.845 2.438  C46    PIE 57  
PIE H11    H11    H 0  1 N N N -21.530 38.027 17.776 -1.769  2.748  -2.444 H11    PIE 58  
PIE H12    H12    H 0  1 N N N -22.778 39.072 18.435 -0.545  2.641  -3.732 H12    PIE 59  
PIE H21    H21    H 0  1 N N N -22.011 39.700 16.008 -2.053  0.720  -3.899 H21    PIE 60  
PIE H31    H31    H 0  1 N N N -22.996 41.399 17.793 -0.377  -1.126 -3.593 H31    PIE 61  
PIE H32    H32    H 0  1 N N N -21.385 41.687 18.405 0.299   0.293  -4.428 H32    PIE 62  
PIE H321   H321   H 0  0 N N N -20.627 44.182 15.226 3.480   0.500  -1.502 H321   PIE 63  
PIE H322   H322   H 0  0 N N N -22.364 43.941 14.668 2.805   -0.919 -0.667 H322   PIE 64  
PIE H331   H331   H 0  0 N N N -22.525 46.162 14.642 4.050   -2.416 -2.202 H331   PIE 65  
PIE H332   H332   H 0  0 N N N -22.512 46.080 16.431 4.726   -0.997 -3.037 H332   PIE 66  
PIE H341   H341   H 0  0 N N N -20.509 47.118 16.485 5.789   -0.258 -0.922 H341   PIE 67  
PIE H342   H342   H 0  0 N N N -19.800 45.815 15.447 5.114   -1.677 -0.087 H342   PIE 68  
PIE H351   H351   H 0  0 N N N -20.578 46.993 13.434 6.359   -3.174 -1.622 H351   PIE 69  
PIE H352   H352   H 0  0 N N N -21.290 48.286 14.454 7.035   -1.755 -2.457 H352   PIE 70  
PIE H361   H361   H 0  0 N N N -18.350 47.462 14.438 8.098   -1.016 -0.343 H361   PIE 71  
PIE H362   H362   H 0  0 N N N -19.056 48.898 13.581 7.423   -2.435 0.493  H362   PIE 72  
PIE H371   H371   H 0  0 N N N -19.887 49.653 15.971 8.668   -3.932 -1.042 H371   PIE 73  
PIE H372   H372   H 0  0 N N N -18.856 48.516 16.659 9.344   -2.513 -1.878 H372   PIE 74  
PIE H381   H381   H 0  0 N N N -18.370 50.681 14.731 10.407  -1.775 0.237  H381   PIE 75  
PIE H382   H382   H 0  0 N N N -17.330 49.933 16.197 9.731   -3.194 1.073  H382   PIE 76  
PIE H391   H391   H 0  0 N N N -17.140 48.540 13.690 10.977  -4.690 -0.463 H391   PIE 77  
PIE H392   H392   H 0  0 N N N -16.471 50.251 13.693 11.653  -3.271 -1.298 H392   PIE 78  
PIE H401   H401   H 0  0 N N N -15.299 49.524 15.897 12.716  -2.533 0.817  H401   PIE 79  
PIE H402   H402   H 0  0 N N N -15.612 47.841 15.309 12.040  -3.952 1.652  H402   PIE 80  
PIE H411   H411   H 0  0 N N N -14.109 48.007 13.596 13.286  -5.449 0.117  H411   PIE 81  
PIE H412   H412   H 0  0 N N N -14.437 49.777 13.351 13.962  -4.029 -0.718 H412   PIE 82  
PIE H421   H421   H 0  0 N N N -12.353 50.187 14.546 15.025  -3.291 1.397  H421   PIE 83  
PIE H422   H422   H 0  0 N N N -12.947 49.705 15.895 14.349  -4.710 2.232  H422   PIE 84  
PIE H221   H221   H 0  0 N N N -19.840 42.207 14.750 -3.781  -1.331 -0.491 H221   PIE 85  
PIE H222   H222   H 0  0 N N N -18.279 41.535 15.469 -3.525  0.207  0.368  H222   PIE 86  
PIE H231   H231   H 0  0 N N N -17.855 42.077 13.178 -5.595  1.119  -0.649 H231   PIE 87  
PIE H232   H232   H 0  0 N N N -17.955 40.275 13.338 -5.851  -0.419 -1.508 H232   PIE 88  
PIE H241   H241   H 0  0 N N N -19.208 40.647 11.425 -5.979  -1.610 0.664  H241   PIE 89  
PIE H242   H242   H 0  0 N N N -20.479 40.670 12.734 -5.723  -0.072 1.522  H242   PIE 90  
PIE H251   H251   H 0  0 N N N -20.453 43.113 12.726 -7.793  0.840  0.506  H251   PIE 91  
PIE H252   H252   H 0  0 N N N -19.189 43.110 11.445 -8.049  -0.697 -0.353 H252   PIE 92  
PIE H261   H261   H 0  0 N N N -20.749 41.896 9.912  -8.178  -1.888 1.818  H261   PIE 93  
PIE H262   H262   H 0  0 N N N -22.011 41.904 11.188 -7.922  -0.351 2.677  H262   PIE 94  
PIE H271   H271   H 0  0 N N N -22.628 43.803 10.005 -9.991  0.562  1.660  H271   PIE 95  
PIE H272   H272   H 0  0 N N N -21.451 44.525 11.198 -10.247 -0.976 0.801  H272   PIE 96  
PIE H281   H281   H 0  0 N N N -20.289 43.575 8.604  -10.376 -2.167 2.972  H281   PIE 97  
PIE H282   H282   H 0  0 N N N -21.358 45.014 8.506  -10.120 -0.629 3.831  H282   PIE 98  
PIE H291   H291   H 0  0 N N N -19.756 46.278 10.161 -12.354 0.216  2.727  H291   PIE 99  
PIE H471   H471   H 0  0 N N N -17.952 43.663 9.277  -12.530 -2.794 3.069  H471   PIE 100 
PIE H481   H481   H 0  0 N N N -17.174 46.568 9.703  -14.822 -1.736 3.814  H481   PIE 101 
PIE H482   H482   H 0  0 N N N -17.430 45.833 11.331 -14.503 -0.431 2.645  H482   PIE 102 
PIE H491   H491   H 0  0 N N N -15.543 44.448 11.153 -14.508 -2.086 0.798  H491   PIE 103 
PIE H492   H492   H 0  0 N N N -15.622 44.368 9.374  -14.827 -3.390 1.967  H492   PIE 104 
PIE H501   H501   H 0  0 N N N -14.936 46.775 9.232  -16.948 -2.285 2.622  H501   PIE 105 
PIE H502   H502   H 0  0 N N N -14.845 46.822 11.055 -16.629 -0.980 1.453  H502   PIE 106 
PIE H511   H511   H 0  0 N N N -12.789 46.350 9.318  -16.634 -2.635 -0.394 H511   PIE 107 
PIE H512   H512   H 0  0 N N N -12.960 45.828 11.156 -16.953 -3.939 0.774  H512   PIE 108 
PIE "H1'1" "H1'1" H 0  0 N N N -14.902 36.852 20.022 3.424   6.190  2.032  "H1'1" PIE 109 
PIE "H2'1" "H2'1" H 0  0 N N N -16.531 34.416 20.905 5.454   3.928  2.316  "H2'1" PIE 110 
PIE "H3'1" "H3'1" H 0  0 N N N -16.381 35.844 18.175 4.962   5.944  0.078  "H3'1" PIE 111 
PIE "H4'1" "H4'1" H 0  0 N N N -18.779 36.318 18.481 4.395   3.930  -1.252 "H4'1" PIE 112 
PIE "H5'1" "H5'1" H 0  0 N N N -17.185 38.157 19.294 2.591   5.175  -0.093 "H5'1" PIE 113 
PIE "H6'1" "H6'1" H 0  0 N N N -17.274 36.463 21.980 3.084   3.159  2.145  "H6'1" PIE 114 
PIE HO11   HO11   H 0  0 N N N -13.727 35.857 21.573 4.193   5.809  4.262  HO11   PIE 115 
PIE HO21   HO21   H 0  0 N N N -14.994 34.016 18.729 6.960   5.783  2.290  HO21   PIE 116 
PIE HO31   HO31   H 0  0 N N N -17.479 34.104 17.441 7.248   5.321  0.379  HO31   PIE 117 
PIE HO41   HO41   H 0  0 N N N -19.066 34.490 20.023 5.617   2.357  0.066  HO41   PIE 118 
PIE HO61   HO61   H 0  0 N N N -16.219 38.188 22.783 1.308   4.404  3.146  HO61   PIE 119 
PIE H521   H521   H 0  0 N N N ?       ?      ?      -19.074 -2.834 1.429  H521   PIE 120 
PIE H522   H522   H 0  0 N N N ?       ?      ?      -18.755 -1.530 0.261  H522   PIE 121 
PIE H531   H531   H 0  0 N N N ?       ?      ?      -18.760 -3.184 -1.587 H531   PIE 122 
PIE H532   H532   H 0  0 N N N ?       ?      ?      -19.079 -4.488 -0.418 H532   PIE 123 
PIE H541   H541   H 0  0 N N N ?       ?      ?      -21.200 -3.383 0.237  H541   PIE 124 
PIE H542   H542   H 0  0 N N N ?       ?      ?      -20.881 -2.079 -0.931 H542   PIE 125 
PIE H551   H551   H 0  0 N N N ?       ?      ?      -20.886 -3.733 -2.779 H551   PIE 126 
PIE H552   H552   H 0  0 N N N ?       ?      ?      -21.205 -5.037 -1.610 H552   PIE 127 
PIE H553   H553   H 0  0 N N N ?       ?      ?      -22.424 -3.770 -1.884 H553   PIE 128 
PIE H431   H431   H 0  0 N N N ?       ?      ?      15.595  -6.207 0.697  H431   PIE 129 
PIE H432   H432   H 0  0 N N N ?       ?      ?      16.271  -4.788 -0.138 H432   PIE 130 
PIE H441   H441   H 0  0 N N N ?       ?      ?      17.334  -4.049 1.977  H441   PIE 131 
PIE H442   H442   H 0  0 N N N ?       ?      ?      16.659  -5.468 2.812  H442   PIE 132 
PIE H451   H451   H 0  0 N N N ?       ?      ?      17.904  -6.965 1.277  H451   PIE 133 
PIE H452   H452   H 0  0 N N N ?       ?      ?      18.580  -5.546 0.442  H452   PIE 134 
PIE H461   H461   H 0  0 N N N ?       ?      ?      19.643  -4.807 2.557  H461   PIE 135 
PIE H462   H462   H 0  0 N N N ?       ?      ?      18.968  -6.226 3.392  H462   PIE 136 
PIE H453   H453   H 0  0 N N N ?       ?      ?      20.181  -6.444 2.108  H453   PIE 137 
# 
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 
PIE P     O11    SING N N 1   
PIE P     O12    DOUB N N 2   
PIE P     O13    SING N N 3   
PIE P     O14    SING N N 4   
PIE O11   C1     SING N N 5   
PIE O14   "C5'"  SING N N 6   
PIE C1    C2     SING N N 7   
PIE C1    H11    SING N N 8   
PIE C1    H12    SING N N 9   
PIE C2    C3     SING N N 10  
PIE C2    O21    SING N N 11  
PIE C2    H21    SING N N 12  
PIE C3    O31    SING N N 13  
PIE C3    H31    SING N N 14  
PIE C3    H32    SING N N 15  
PIE O31   C31    SING N N 16  
PIE O32   C31    DOUB N N 17  
PIE C31   C32    SING N N 18  
PIE C32   C33    SING N N 19  
PIE C32   H321   SING N N 20  
PIE C32   H322   SING N N 21  
PIE C33   C34    SING N N 22  
PIE C33   H331   SING N N 23  
PIE C33   H332   SING N N 24  
PIE C34   C35    SING N N 25  
PIE C34   H341   SING N N 26  
PIE C34   H342   SING N N 27  
PIE C35   C36    SING N N 28  
PIE C35   H351   SING N N 29  
PIE C35   H352   SING N N 30  
PIE C36   C37    SING N N 31  
PIE C36   H361   SING N N 32  
PIE C36   H362   SING N N 33  
PIE C37   C38    SING N N 34  
PIE C37   H371   SING N N 35  
PIE C37   H372   SING N N 36  
PIE C38   C39    SING N N 37  
PIE C38   H381   SING N N 38  
PIE C38   H382   SING N N 39  
PIE C39   C40    SING N N 40  
PIE C39   H391   SING N N 41  
PIE C39   H392   SING N N 42  
PIE C40   C41    SING N N 43  
PIE C40   H401   SING N N 44  
PIE C40   H402   SING N N 45  
PIE C41   C42    SING N N 46  
PIE C41   H411   SING N N 47  
PIE C41   H412   SING N N 48  
PIE C42   C43    SING N N 49  
PIE C42   H421   SING N N 50  
PIE C42   H422   SING N N 51  
PIE O21   C21    SING N N 52  
PIE O22   C21    DOUB N N 53  
PIE C21   C22    SING N N 54  
PIE C22   C23    SING N N 55  
PIE C22   H221   SING N N 56  
PIE C22   H222   SING N N 57  
PIE C23   C24    SING N N 58  
PIE C23   H231   SING N N 59  
PIE C23   H232   SING N N 60  
PIE C24   C25    SING N N 61  
PIE C24   H241   SING N N 62  
PIE C24   H242   SING N N 63  
PIE C25   C26    SING N N 64  
PIE C25   H251   SING N N 65  
PIE C25   H252   SING N N 66  
PIE C26   C27    SING N N 67  
PIE C26   H261   SING N N 68  
PIE C26   H262   SING N N 69  
PIE C27   C28    SING N N 70  
PIE C27   H271   SING N N 71  
PIE C27   H272   SING N N 72  
PIE C28   C29    SING N N 73  
PIE C28   H281   SING N N 74  
PIE C28   H282   SING N N 75  
PIE C29   C47    DOUB N E 76  
PIE C29   H291   SING N N 77  
PIE C47   C48    SING N N 78  
PIE C47   H471   SING N N 79  
PIE C48   C49    SING N N 80  
PIE C48   H481   SING N N 81  
PIE C48   H482   SING N N 82  
PIE C49   C50    SING N N 83  
PIE C49   H491   SING N N 84  
PIE C49   H492   SING N N 85  
PIE C50   C51    SING N N 86  
PIE C50   H501   SING N N 87  
PIE C50   H502   SING N N 88  
PIE C51   C52    SING N N 89  
PIE C51   H511   SING N N 90  
PIE C51   H512   SING N N 91  
PIE "C1'" "C2'"  SING N N 92  
PIE "C1'" "C6'"  SING N N 93  
PIE "C1'" "O1'"  SING N N 94  
PIE "C1'" "H1'1" SING N N 95  
PIE "C2'" "C3'"  SING N N 96  
PIE "C2'" "O2'"  SING N N 97  
PIE "C2'" "H2'1" SING N N 98  
PIE "C3'" "C4'"  SING N N 99  
PIE "C3'" "O3'"  SING N N 100 
PIE "C3'" "H3'1" SING N N 101 
PIE "C4'" "C5'"  SING N N 102 
PIE "C4'" "O4'"  SING N N 103 
PIE "C4'" "H4'1" SING N N 104 
PIE "C5'" "C6'"  SING N N 105 
PIE "C5'" "H5'1" SING N N 106 
PIE "C6'" "O6'"  SING N N 107 
PIE "C6'" "H6'1" SING N N 108 
PIE "O1'" HO11   SING N N 109 
PIE "O2'" HO21   SING N N 110 
PIE "O3'" HO31   SING N N 111 
PIE "O4'" HO41   SING N N 112 
PIE "O6'" HO61   SING N N 113 
PIE C52   C53    SING N N 114 
PIE C52   H521   SING N N 115 
PIE C52   H522   SING N N 116 
PIE C53   C54    SING N N 117 
PIE C53   H531   SING N N 118 
PIE C53   H532   SING N N 119 
PIE C54   C55    SING N N 120 
PIE C54   H541   SING N N 121 
PIE C54   H542   SING N N 122 
PIE C55   H551   SING N N 123 
PIE C55   H552   SING N N 124 
PIE C55   H553   SING N N 125 
PIE C43   C44    SING N N 126 
PIE C43   H431   SING N N 127 
PIE C43   H432   SING N N 128 
PIE C44   C45    SING N N 129 
PIE C44   H441   SING N N 130 
PIE C44   H442   SING N N 131 
PIE C45   C46    SING N N 132 
PIE C45   H451   SING N N 133 
PIE C45   H452   SING N N 134 
PIE C46   H461   SING N N 135 
PIE C46   H462   SING N N 136 
PIE C46   H453   SING N N 137 
# 
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 
PIE SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC 
PIE InChI            InChI                1.02b 
;InChI=1/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38-,39-,40+,41-,42-,43-/m1/s1/fC43H80O13P/q-1
;
PIE InChIKey         InChI                1.02b PDLAMJKMOKWLAJ-PTCQAIJGDH 
PIE SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C\CCCCCCCC 
PIE SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC 
PIE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC\C=C\CCCCCCCC 
PIE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC 
# 
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 
PIE "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-(hexadecanoyloxy)-2-[(9E)-octadec-9-enoyloxy]propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" 
PIE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxy-propyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate"     
# 
