data_PEE # _chem_comp.id PEE _chem_comp.name "1,2-dioleoyl-sn-glycero-3-phosphoethanolamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H78 N O8 P" _chem_comp.mon_nstd_parent_comp_id PEE _chem_comp.pdbx_synonyms DOPE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-09-17 _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 744.034 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6A9J _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 C27 C1 C 0 1 N N N 70.970 -31.174 35.556 16.704 -8.957 0.281 C27 PEE 1 PEE C26 C2 C 0 1 N N N 72.288 -30.459 35.257 15.687 -7.908 0.735 C26 PEE 2 PEE C25 C3 C 0 1 N N N 73.452 -31.413 35.522 15.882 -6.624 -0.075 C25 PEE 3 PEE C24 C4 C 0 1 N N N 74.769 -30.700 35.211 14.865 -5.575 0.380 C24 PEE 4 PEE C23 C5 C 0 1 N N N 74.989 -30.669 33.698 15.060 -4.292 -0.430 C23 PEE 5 PEE C22 C6 C 0 1 N N N 76.094 -29.665 33.361 14.043 -3.243 0.025 C22 PEE 6 PEE C21 C7 C 0 1 N N N 76.544 -29.877 31.915 14.238 -1.960 -0.785 C21 PEE 7 PEE C20 C8 C 0 1 N N N 77.659 -28.889 31.564 13.221 -0.911 -0.331 C20 PEE 8 PEE C19 C9 C 0 1 N N N 77.064 -27.520 31.216 13.412 0.353 -1.129 C19 PEE 9 PEE C18 C10 C 0 1 N N N 76.852 -27.239 29.722 12.393 0.902 -1.742 C18 PEE 10 PEE C17 C11 C 0 1 N N N 77.249 -28.365 28.759 11.002 0.370 -1.514 C17 PEE 11 PEE C16 C12 C 0 1 N N N 78.678 -28.142 28.252 10.082 1.515 -1.087 C16 PEE 12 PEE C15 C13 C 0 1 N N N 78.666 -27.832 26.754 8.669 0.975 -0.855 C15 PEE 13 PEE C14 C14 C 0 1 N N N 80.093 -27.536 26.287 7.749 2.121 -0.428 C14 PEE 14 PEE C13 C15 C 0 1 N N N 80.871 -28.847 26.140 6.336 1.581 -0.196 C13 PEE 15 PEE C12 C16 C 0 1 N N N 82.290 -28.553 25.641 5.416 2.726 0.231 C12 PEE 16 PEE C11 C17 C 0 1 N N N 82.221 -27.646 24.409 4.003 2.186 0.463 C11 PEE 17 PEE C10 C18 C 0 1 N N N 83.560 -27.667 23.666 3.097 3.314 0.884 C10 PEE 18 PEE O4 O1 O 0 1 N N N 84.612 -27.900 24.259 3.536 4.435 0.988 O4 PEE 19 PEE O2 O2 O 0 1 N N N 83.480 -27.419 22.330 1.802 3.074 1.143 O2 PEE 20 PEE C2 C19 C 0 1 N N R 84.242 -26.255 21.993 0.988 4.208 1.543 C2 PEE 21 PEE C1 C20 C 0 1 N N N 84.844 -26.433 20.597 0.379 4.861 0.302 C1 PEE 22 PEE O3P O3 O 0 1 N N N 86.259 -26.222 20.646 -0.526 3.948 -0.322 O3P PEE 23 PEE P P1 P 0 1 N N N 86.866 -24.733 20.834 -1.350 4.305 -1.658 P PEE 24 PEE O2P O4 O 0 1 N N N 86.895 -24.476 22.433 -2.383 5.501 -1.349 O2P PEE 25 PEE O1P O5 O 0 1 N N N 88.215 -24.611 20.225 -0.410 4.727 -2.720 O1P PEE 26 PEE O4P O6 O 0 1 N N N 85.788 -23.718 20.202 -2.166 3.006 -2.149 O4P PEE 27 PEE C4 C21 C 0 1 N N N 86.219 -22.494 19.602 -2.912 2.970 -3.366 C4 PEE 28 PEE C5 C22 C 0 1 N N N 85.557 -22.350 18.232 -3.560 1.594 -3.527 C5 PEE 29 PEE N N1 N 0 1 N N N 84.228 -22.977 18.231 -4.548 1.390 -2.459 N PEE 30 PEE C3 C23 C 0 1 N N N 83.335 -25.021 21.998 -0.131 3.730 2.470 C3 PEE 31 PEE O3 O7 O 0 1 N N N 83.034 -24.629 23.342 -1.027 2.855 1.736 O3 PEE 32 PEE C30 C24 C 0 1 N N N 82.332 -23.462 23.337 -2.070 2.346 2.410 C30 PEE 33 PEE O5 O8 O 0 1 N N N 81.193 -23.343 23.787 -2.230 2.623 3.575 O5 PEE 34 PEE C31 C25 C 0 1 N N N 83.059 -22.270 22.709 -3.043 1.429 1.714 C31 PEE 35 PEE C32 C26 C 0 1 N N N 83.725 -21.421 23.797 -4.129 0.995 2.699 C32 PEE 36 PEE C33 C27 C 0 1 N N N 84.607 -20.364 23.130 -5.117 0.064 1.992 C33 PEE 37 PEE C34 C28 C 0 1 N N N 85.113 -19.344 24.153 -6.203 -0.370 2.978 C34 PEE 38 PEE C35 C29 C 0 1 N N N 83.919 -18.621 24.776 -7.191 -1.301 2.271 C35 PEE 39 PEE C36 C30 C 0 1 N N N 84.220 -17.127 24.917 -8.277 -1.736 3.257 C36 PEE 40 PEE C37 C31 C 0 1 N N N 82.916 -16.394 25.251 -9.265 -2.666 2.550 C37 PEE 41 PEE C38 C32 C 0 1 N N N 83.191 -14.909 25.510 -10.335 -3.094 3.521 C38 PEE 42 PEE C39 C33 C 0 1 N N N 82.018 -14.119 26.101 -11.599 -2.948 3.209 C39 PEE 43 PEE C40 C34 C 0 1 N N N 80.745 -14.928 26.360 -11.986 -2.513 1.819 C40 PEE 44 PEE C41 C35 C 0 1 N N N 80.666 -15.293 27.846 -12.988 -3.510 1.233 C41 PEE 45 PEE C42 C36 C 0 1 N N N 79.934 -14.188 28.611 -13.382 -3.069 -0.178 C42 PEE 46 PEE C43 C37 C 0 1 N N N 78.582 -14.717 29.099 -14.384 -4.066 -0.763 C43 PEE 47 PEE C44 C38 C 0 1 N N N 78.703 -15.159 30.560 -14.777 -3.624 -2.174 C44 PEE 48 PEE C45 C39 C 0 1 N N N 77.544 -16.093 30.919 -15.779 -4.621 -2.760 C45 PEE 49 PEE C46 C40 C 0 1 N N N 77.845 -17.507 30.414 -16.173 -4.179 -4.171 C46 PEE 50 PEE C47 C41 C 0 1 N N N 76.639 -18.413 30.680 -17.175 -5.176 -4.757 C47 PEE 51 PEE H7 H1 H 0 1 N N N 70.130 -30.490 35.366 16.566 -9.871 0.858 H7 PEE 52 PEE H8 H2 H 0 1 N N N 70.877 -32.058 34.907 16.558 -9.170 -0.778 H8 PEE 53 PEE H82 H3 H 0 1 N N N 70.955 -31.489 36.610 17.713 -8.577 0.439 H82 PEE 54 PEE H5 H4 H 0 1 N N N 72.382 -29.576 35.906 14.678 -8.288 0.577 H5 PEE 55 PEE H6 H5 H 0 1 N N N 72.304 -30.144 34.203 15.834 -7.695 1.794 H6 PEE 56 PEE H12 H6 H 0 1 N N N 73.354 -32.300 34.880 16.891 -6.245 0.084 H12 PEE 57 PEE H4 H7 H 0 1 N N N 73.441 -31.722 36.578 15.736 -6.837 -1.133 H4 PEE 58 PEE H10 H8 H 0 1 N N N 75.599 -31.239 35.691 13.856 -5.955 0.222 H10 PEE 59 PEE H11 H9 H 0 1 N N N 74.728 -29.671 35.596 15.012 -5.363 1.439 H11 PEE 60 PEE H83 H10 H 0 1 N N N 74.056 -30.368 33.198 16.069 -3.912 -0.272 H83 PEE 61 PEE H9 H11 H 0 1 N N N 75.285 -31.670 33.350 14.913 -4.505 -1.489 H9 PEE 62 PEE H2 H12 H 0 1 N N N 76.948 -29.817 34.038 13.034 -3.623 -0.133 H2 PEE 63 PEE H3 H13 H 0 1 N N N 75.709 -28.641 33.480 14.189 -3.030 1.084 H3 PEE 64 PEE H14 H14 H 0 1 N N N 75.690 -29.717 31.240 15.247 -1.580 -0.627 H14 PEE 65 PEE H1 H15 H 0 1 N N N 76.917 -30.905 31.797 14.091 -2.173 -1.844 H1 PEE 66 PEE H16 H16 H 0 1 N N N 78.223 -29.270 30.700 12.211 -1.291 -0.489 H16 PEE 67 PEE H13 H17 H 0 1 N N N 78.335 -28.783 32.425 13.367 -0.698 0.728 H13 PEE 68 PEE H18 H18 H 0 1 N N N 76.809 -26.797 31.976 14.390 0.807 -1.195 H18 PEE 69 PEE H20 H19 H 0 1 N N N 76.447 -26.302 29.369 12.550 1.735 -2.411 H20 PEE 70 PEE H22 H20 H 0 1 N N N 76.557 -28.374 27.904 10.626 -0.073 -2.437 H22 PEE 71 PEE H19 H21 H 0 1 N N N 77.195 -29.330 29.285 11.026 -0.388 -0.731 H19 PEE 72 PEE H21 H22 H 0 1 N N N 79.272 -29.050 28.430 10.457 1.958 -0.164 H21 PEE 73 PEE H28 H23 H 0 1 N N N 79.128 -27.297 28.794 10.057 2.273 -1.869 H28 PEE 74 PEE H23 H24 H 0 1 N N N 78.028 -26.956 26.565 8.293 0.533 -1.778 H23 PEE 75 PEE H24 H25 H 0 1 N N N 78.271 -28.698 26.203 8.693 0.217 -0.072 H24 PEE 76 PEE H25 H26 H 0 1 N N N 80.594 -26.895 27.027 8.124 2.563 0.495 H25 PEE 77 PEE H26 H27 H 0 1 N N N 80.060 -27.020 25.316 7.724 2.879 -1.211 H26 PEE 78 PEE H17 H28 H 0 1 N N N 80.357 -29.498 25.418 5.960 1.138 -1.119 H17 PEE 79 PEE H27 H29 H 0 1 N N N 80.924 -29.352 27.116 6.360 0.823 0.587 H27 PEE 80 PEE H15 H30 H 0 1 N N N 82.788 -29.497 25.374 5.791 3.168 1.154 H15 PEE 81 PEE H29 H31 H 0 1 N N N 82.861 -28.050 26.435 5.391 3.484 -0.552 H29 PEE 82 PEE H30 H32 H 0 1 N N N 81.997 -26.617 24.727 3.628 1.743 -0.460 H30 PEE 83 PEE H31 H33 H 0 1 N N N 81.426 -28.004 23.738 4.028 1.428 1.246 H31 PEE 84 PEE H32 H34 H 0 1 N N N 85.055 -26.105 22.718 1.610 4.933 2.068 H32 PEE 85 PEE H33 H35 H 0 1 N N N 84.390 -25.705 19.909 -0.159 5.764 0.594 H33 PEE 86 PEE H34 H36 H 0 1 N N N 84.640 -27.453 20.239 1.172 5.122 -0.398 H34 PEE 87 PEE H35 H37 H 0 1 N N N 87.785 -24.289 22.708 -3.030 5.294 -0.661 H35 PEE 88 PEE H36 H38 H 0 1 N N N 87.313 -22.507 19.483 -3.688 3.736 -3.340 H36 PEE 89 PEE H37 H39 H 0 1 N N N 85.929 -21.648 20.242 -2.245 3.158 -4.208 H37 PEE 90 PEE H38 H40 H 0 1 N N N 86.187 -22.837 17.473 -4.056 1.536 -4.496 H38 PEE 91 PEE H39 H41 H 0 1 N N N 85.453 -21.282 17.991 -2.793 0.822 -3.464 H39 PEE 92 PEE H40 H42 H 0 1 N N N 83.811 -22.873 17.328 -4.990 0.487 -2.543 H40 PEE 93 PEE H41 H43 H 0 1 N N N 84.318 -23.949 18.447 -4.126 1.502 -1.550 H41 PEE 94 PEE H43 H45 H 0 1 N N N 83.846 -24.193 21.485 0.300 3.186 3.311 H43 PEE 95 PEE H44 H46 H 0 1 N N N 82.399 -25.257 21.471 -0.688 4.590 2.842 H44 PEE 96 PEE H45 H47 H 0 1 N N N 83.828 -22.639 22.015 -3.502 1.955 0.876 H45 PEE 97 PEE H46 H48 H 0 1 N N N 82.334 -21.652 22.159 -2.514 0.551 1.345 H46 PEE 98 PEE H47 H49 H 0 1 N N N 82.952 -20.927 24.405 -3.671 0.469 3.537 H47 PEE 99 PEE H48 H50 H 0 1 N N N 84.343 -22.064 24.441 -4.659 1.874 3.068 H48 PEE 100 PEE H49 H51 H 0 1 N N N 85.469 -20.860 22.660 -5.576 0.590 1.155 H49 PEE 101 PEE H50 H52 H 0 1 N N N 84.021 -19.841 22.360 -4.588 -0.815 1.624 H50 PEE 102 PEE H51 H53 H 0 1 N N N 85.680 -19.863 24.940 -5.745 -0.896 3.816 H51 PEE 103 PEE H52 H54 H 0 1 N N N 85.765 -18.613 23.652 -6.732 0.508 3.346 H52 PEE 104 PEE H53 H55 H 0 1 N N N 83.037 -18.755 24.132 -7.649 -0.775 1.434 H53 PEE 105 PEE H54 H56 H 0 1 N N N 83.715 -19.046 25.770 -6.662 -2.180 1.903 H54 PEE 106 PEE H55 H57 H 0 1 N N N 84.950 -16.971 25.725 -7.819 -2.261 4.094 H55 PEE 107 PEE H56 H58 H 0 1 N N N 84.630 -16.741 23.972 -8.806 -0.857 3.625 H56 PEE 108 PEE H57 H59 H 0 1 N N N 82.218 -16.492 24.406 -9.723 -2.141 1.712 H57 PEE 109 PEE H58 H60 H 0 1 N N N 82.468 -16.842 26.150 -8.736 -3.545 2.181 H58 PEE 110 PEE H59 H61 H 0 1 N N N 84.144 -14.451 25.291 -10.060 -3.522 4.474 H59 PEE 111 PEE H60 H62 H 0 1 N N N 82.085 -13.064 26.320 -12.363 -3.140 3.947 H60 PEE 112 PEE H81 H63 H 0 1 N N N 79.866 -14.328 26.083 -12.441 -1.524 1.862 H81 PEE 113 PEE H61 H64 H 0 1 N N N 80.766 -15.848 25.757 -11.098 -2.478 1.188 H61 PEE 114 PEE H80 H65 H 0 1 N N N 80.120 -16.241 27.961 -12.533 -4.500 1.190 H80 PEE 115 PEE H62 H66 H 0 1 N N N 81.683 -15.405 28.250 -13.877 -3.546 1.864 H62 PEE 116 PEE H63 H67 H 0 1 N N N 80.540 -13.876 29.475 -13.837 -2.079 -0.135 H63 PEE 117 PEE H64 H68 H 0 1 N N N 79.773 -13.326 27.946 -12.493 -3.033 -0.808 H64 PEE 118 PEE H65 H69 H 0 1 N N N 77.826 -13.922 29.018 -13.929 -5.055 -0.806 H65 PEE 119 PEE H66 H70 H 0 1 N N N 78.279 -15.575 28.480 -15.272 -4.101 -0.133 H66 PEE 120 PEE H67 H71 H 0 1 N N N 79.656 -15.689 30.703 -15.232 -2.634 -2.132 H67 PEE 121 PEE H68 H72 H 0 1 N N N 78.674 -14.274 31.213 -13.889 -3.589 -2.805 H68 PEE 122 PEE H69 H73 H 0 1 N N N 76.620 -15.726 30.449 -15.324 -5.611 -2.803 H69 PEE 123 PEE H70 H74 H 0 1 N N N 77.417 -16.114 32.011 -16.667 -4.656 -2.129 H70 PEE 124 PEE H71 H75 H 0 1 N N N 78.725 -17.905 30.941 -16.628 -3.190 -4.128 H71 PEE 125 PEE H72 H76 H 0 1 N N N 78.048 -17.475 29.333 -15.285 -4.144 -4.802 H72 PEE 126 PEE H73 H77 H 0 1 N N N 76.856 -19.429 30.317 -17.455 -4.861 -5.762 H73 PEE 127 PEE H74 H78 H 0 1 N N N 76.436 -18.445 31.761 -16.720 -6.166 -4.800 H74 PEE 128 PEE H75 H79 H 0 1 N N N 75.759 -18.016 30.153 -18.063 -5.212 -4.126 H75 PEE 129 # # 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 N C5 SING N N 1 PEE C5 C4 SING N N 2 PEE C4 O4P SING N N 3 PEE O4P P SING N N 4 PEE O1P P DOUB N N 5 PEE C1 O3P SING N N 6 PEE C1 C2 SING N N 7 PEE O3P P SING N N 8 PEE P O2P SING N N 9 PEE C2 C3 SING N N 10 PEE C2 O2 SING N N 11 PEE C3 O3 SING N N 12 PEE O2 C10 SING N N 13 PEE C31 C30 SING N N 14 PEE C31 C32 SING N N 15 PEE C33 C32 SING N N 16 PEE C33 C34 SING N N 17 PEE C30 O3 SING N N 18 PEE C30 O5 DOUB N N 19 PEE C10 O4 DOUB N N 20 PEE C10 C11 SING N N 21 PEE C34 C35 SING N N 22 PEE C11 C12 SING N N 23 PEE C35 C36 SING N N 24 PEE C36 C37 SING N N 25 PEE C37 C38 SING N N 26 PEE C38 C39 DOUB N Z 27 PEE C12 C13 SING N N 28 PEE C39 C40 SING N N 29 PEE C13 C14 SING N N 30 PEE C14 C15 SING N N 31 PEE C40 C41 SING N N 32 PEE C15 C16 SING N N 33 PEE C41 C42 SING N N 34 PEE C16 C17 SING N N 35 PEE C42 C43 SING N N 36 PEE C17 C18 SING N N 37 PEE C43 C44 SING N N 38 PEE C18 C19 DOUB N Z 39 PEE C46 C47 SING N N 40 PEE C46 C45 SING N N 41 PEE C44 C45 SING N N 42 PEE C19 C20 SING N N 43 PEE C20 C21 SING N N 44 PEE C21 C22 SING N N 45 PEE C22 C23 SING N N 46 PEE C23 C24 SING N N 47 PEE C24 C25 SING N N 48 PEE C26 C25 SING N N 49 PEE C26 C27 SING N N 50 PEE C27 H7 SING N N 51 PEE C27 H8 SING N N 52 PEE C27 H82 SING N N 53 PEE C26 H5 SING N N 54 PEE C26 H6 SING N N 55 PEE C25 H12 SING N N 56 PEE C25 H4 SING N N 57 PEE C24 H10 SING N N 58 PEE C24 H11 SING N N 59 PEE C23 H83 SING N N 60 PEE C23 H9 SING N N 61 PEE C22 H2 SING N N 62 PEE C22 H3 SING N N 63 PEE C21 H14 SING N N 64 PEE C21 H1 SING N N 65 PEE C20 H16 SING N N 66 PEE C20 H13 SING N N 67 PEE C19 H18 SING N N 68 PEE C18 H20 SING N N 69 PEE C17 H22 SING N N 70 PEE C17 H19 SING N N 71 PEE C16 H21 SING N N 72 PEE C16 H28 SING N N 73 PEE C15 H23 SING N N 74 PEE C15 H24 SING N N 75 PEE C14 H25 SING N N 76 PEE C14 H26 SING N N 77 PEE C13 H17 SING N N 78 PEE C13 H27 SING N N 79 PEE C12 H15 SING N N 80 PEE C12 H29 SING N N 81 PEE C11 H30 SING N N 82 PEE C11 H31 SING N N 83 PEE C2 H32 SING N N 84 PEE C1 H33 SING N N 85 PEE C1 H34 SING N N 86 PEE O2P H35 SING N N 87 PEE C4 H36 SING N N 88 PEE C4 H37 SING N N 89 PEE C5 H38 SING N N 90 PEE C5 H39 SING N N 91 PEE N H40 SING N N 92 PEE N H41 SING N N 93 PEE C3 H43 SING N N 94 PEE C3 H44 SING N N 95 PEE C31 H45 SING N N 96 PEE C31 H46 SING N N 97 PEE C32 H47 SING N N 98 PEE C32 H48 SING N N 99 PEE C33 H49 SING N N 100 PEE C33 H50 SING N N 101 PEE C34 H51 SING N N 102 PEE C34 H52 SING N N 103 PEE C35 H53 SING N N 104 PEE C35 H54 SING N N 105 PEE C36 H55 SING N N 106 PEE C36 H56 SING N N 107 PEE C37 H57 SING N N 108 PEE C37 H58 SING N N 109 PEE C38 H59 SING N N 110 PEE C39 H60 SING N N 111 PEE C40 H81 SING N N 112 PEE C40 H61 SING N N 113 PEE C41 H80 SING N N 114 PEE C41 H62 SING N N 115 PEE C42 H63 SING N N 116 PEE C42 H64 SING N N 117 PEE C43 H65 SING N N 118 PEE C43 H66 SING N N 119 PEE C44 H67 SING N N 120 PEE C44 H68 SING N N 121 PEE C45 H69 SING N N 122 PEE C45 H70 SING N N 123 PEE C46 H71 SING N N 124 PEE C46 H72 SING N N 125 PEE C47 H73 SING N N 126 PEE C47 H74 SING N N 127 PEE C47 H75 SING N N 128 # # 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 12.01 "NCCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC" PEE InChI InChI 1.03 "InChI=1S/C41H78NO8P/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/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1" PEE InChIKey InChI 1.03 MWRBNPKJOOWZPW-NYVOMTAGSA-N PEE SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC" PEE SMILES CACTVS 3.385 "CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC" PEE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC" PEE SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)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 PEE "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (9Z)-octadec-9-enoate" PEE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PEE "Create component" 1999-07-08 RCSB PEE "Modify descriptor" 2011-06-04 RCSB PEE "Other modification" 2014-10-20 RCSB PEE "Modify synonyms" 2021-03-01 PDBE PEE "Other modification" 2021-09-17 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PEE _pdbx_chem_comp_synonyms.name DOPE _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##