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 2011-06-04 _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 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" PIE InChI InChI 1.03 ;InChI=1S/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 ; PIE InChIKey InChI 1.03 PDLAMJKMOKWLAJ-OJERQSHOSA-M # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PIE "Create component" 2002-09-09 RCSB PIE "Modify descriptor" 2011-06-04 RCSB #