data_P5S # _chem_comp.id P5S _chem_comp.name "O-[(R)-{[(2R)-2,3-bis(octadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H82 N O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "phosphatidyl serine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 792.075 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P5S _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 4B2Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 P5S C C C 0 1 N N N 1.181 -11.291 51.093 -3.306 -3.081 4.930 C P5S 1 P5S N N N 0 1 N N N 3.343 -10.093 50.974 -1.788 -1.551 3.807 N P5S 2 P5S O O O 0 1 N N N 0.571 -12.246 50.570 -2.792 -2.731 5.965 O P5S 3 P5S C1 C1 C 0 1 N N N 1.080 -15.876 45.710 -0.184 -3.075 -3.164 C1 P5S 4 P5S C2 C2 C 0 1 N N R 1.663 -14.419 45.801 1.151 -3.494 -2.546 C2 P5S 5 P5S C3 C3 C 0 1 N N N 2.889 -14.317 46.820 0.895 -4.459 -1.386 C3 P5S 6 P5S CA CA C 0 1 N N S 2.144 -10.420 50.186 -2.681 -2.701 3.612 CA P5S 7 P5S CB CB C 0 1 N N N 2.596 -10.985 48.830 -1.877 -3.885 3.069 CB P5S 8 P5S OG OG O 0 1 N N N 3.611 -12.049 49.105 -1.381 -3.567 1.768 OG P5S 9 P5S P12 P12 P 0 1 N N N 4.300 -12.609 47.890 -0.490 -4.586 0.896 P12 P5S 10 P5S O13 O13 O 0 1 N N N 5.206 -11.500 47.436 0.690 -5.008 1.684 O13 P5S 11 P5S O15 O15 O 0 1 N N N 5.032 -13.664 48.314 -1.371 -5.878 0.514 O15 P5S 12 P5S O16 O16 O 0 1 N N N 3.405 -12.942 46.680 0.000 -3.852 -0.451 O16 P5S 13 P5S C17 C17 C 0 1 N N N -1.191 -15.881 44.728 -2.261 -2.105 -2.512 C17 P5S 14 P5S O18 O18 O 0 1 N N N -1.618 -16.351 45.781 -2.597 -2.196 -3.669 O18 P5S 15 P5S O19 O19 O 0 1 N N N 0.205 -15.664 44.559 -1.043 -2.523 -2.132 O19 P5S 16 P5S C20 C20 C 0 1 N N N -2.071 -15.186 43.677 -3.208 -1.520 -1.495 C20 P5S 17 P5S C21 C21 C 0 1 N N N -2.874 -16.117 42.755 -4.516 -1.126 -2.185 C21 P5S 18 P5S C22 C22 C 0 1 N N N -3.697 -16.892 43.830 -5.477 -0.533 -1.153 C22 P5S 19 P5S C23 C23 C 0 1 N N N -3.457 -18.396 43.538 -6.785 -0.138 -1.842 C23 P5S 20 P5S C24 C24 C 0 1 N N N -3.199 -18.657 42.005 -7.747 0.454 -0.810 C24 P5S 21 P5S C25 C25 C 0 1 N N N -3.102 -20.231 41.932 -9.054 0.849 -1.499 C25 P5S 22 P5S C26 C26 C 0 1 N N N -3.319 -20.888 40.512 -10.016 1.442 -0.467 C26 P5S 23 P5S C27 C27 C 0 1 N N N -2.687 -22.339 40.555 -11.323 1.837 -1.156 C27 P5S 24 P5S C28 C28 C 0 1 N N N -1.117 -22.286 40.747 -12.285 2.430 -0.124 C28 P5S 25 P5S C29 C29 C 0 1 N N N -0.397 -22.383 39.345 -13.593 2.824 -0.813 C29 P5S 26 P5S C30 C30 C 0 1 N N N 0.237 -23.806 39.118 -14.554 3.417 0.219 C30 P5S 27 P5S C31 C31 C 0 1 N N N 0.098 -24.351 37.643 -15.862 3.812 -0.471 C31 P5S 28 P5S C32 C32 C 0 1 N N N 0.169 -25.918 37.732 -16.824 4.405 0.561 C32 P5S 29 P5S C33 C33 C 0 1 N N N 0.087 -26.634 36.354 -18.131 4.799 -0.128 C33 P5S 30 P5S C34 C34 C 0 1 N N N 0.102 -28.161 36.597 -19.093 5.392 0.904 C34 P5S 31 P5S C35 C35 C 0 1 N N N -0.188 -28.939 35.293 -20.401 5.787 0.215 C35 P5S 32 P5S C36 C36 C 0 1 N N N -1.725 -29.054 35.102 -21.362 6.379 1.247 C36 P5S 33 P5S O37 O37 O 0 1 N N N 0.658 -13.392 46.283 1.847 -2.319 -2.054 O37 P5S 34 P5S C38 C38 C 0 1 N N N 0.357 -12.109 45.586 3.189 -2.359 -2.059 C38 P5S 35 P5S C39 C39 C 0 1 N N N -0.555 -10.988 46.112 3.980 -1.176 -1.563 C39 P5S 36 P5S C40 C40 C 0 1 N N N -1.476 -10.341 45.042 5.475 -1.479 -1.676 C40 P5S 37 P5S C41 C41 C 0 1 N N N -2.441 -11.488 44.527 6.278 -0.278 -1.173 C41 P5S 38 P5S C42 C42 C 0 1 N N N -3.476 -10.919 43.479 7.774 -0.581 -1.285 C42 P5S 39 P5S C43 C43 C 0 1 N N N -3.859 -12.030 42.427 8.577 0.620 -0.782 C43 P5S 40 P5S C44 C44 C 0 1 N N N -5.243 -12.658 42.779 10.072 0.317 -0.895 C44 P5S 41 P5S C45 C45 C 0 1 N N N -5.204 -13.002 44.298 10.875 1.518 -0.391 C45 P5S 42 P5S C46 C46 C 0 1 N N N -6.196 -12.166 45.097 12.371 1.215 -0.504 C46 P5S 43 P5S O47 O47 O 0 1 N N N 0.963 -11.959 44.513 3.763 -3.343 -2.462 O47 P5S 44 P5S C48 C48 C 0 1 N N N -6.758 -12.736 46.172 13.174 2.417 -0.000 C48 P5S 45 P5S C49 C49 C 0 1 N N N -6.361 -12.343 47.589 14.669 2.114 -0.113 C49 P5S 46 P5S C50 C50 C 0 1 N N N -5.757 -10.913 47.686 15.472 3.315 0.391 C50 P5S 47 P5S C51 C51 C 0 1 N N N -6.905 -9.858 47.754 16.968 3.012 0.278 C51 P5S 48 P5S C52 C52 C 0 1 N N N -6.435 -8.526 48.422 17.771 4.213 0.782 C52 P5S 49 P5S C53 C53 C 0 1 N N N -5.376 -7.810 47.548 19.266 3.910 0.669 C53 P5S 50 P5S C54 C54 C 0 1 N N N -5.147 -6.343 48.029 20.069 5.111 1.173 C54 P5S 51 P5S C55 C55 C 0 1 N N N -3.928 -5.714 47.313 21.565 4.808 1.060 C55 P5S 52 P5S C56 C56 C 0 1 N N N -3.442 -4.416 48.020 22.368 6.009 1.563 C56 P5S 53 P5S OXT OXT O 0 1 N N N 1.158 -11.080 52.321 -4.431 -3.812 4.953 OXT P5S 54 P5S HN HN H 0 1 N N N 3.967 -9.542 50.420 -2.305 -0.738 4.104 HN P5S 55 P5S HNA HNA H 0 1 N N N 3.076 -9.577 51.788 -1.053 -1.771 4.462 HNA P5S 56 P5S H1 H1 H 0 1 N N N 0.521 -16.160 46.614 -0.008 -2.321 -3.932 H1 P5S 57 P5S H1A H1A H 0 1 N N N 1.859 -16.626 45.510 -0.666 -3.944 -3.612 H1A P5S 58 P5S H2 H2 H 0 1 N N N 2.024 -14.128 44.804 1.762 -3.989 -3.302 H2 P5S 59 P5S H3 H3 H 0 1 N N N 2.548 -14.497 47.850 0.453 -5.378 -1.769 H3 P5S 60 P5S H3A H3A H 0 1 N N N 3.668 -15.048 46.559 1.838 -4.688 -0.890 H3A P5S 61 P5S HA HA H 0 1 N N N 1.612 -9.480 49.980 -3.463 -2.437 2.901 HA P5S 62 P5S HB HB H 0 1 N N N 1.736 -11.415 48.296 -1.040 -4.092 3.737 HB P5S 63 P5S HBA HBA H 0 1 N N N 3.044 -10.186 48.220 -2.520 -4.763 3.009 HBA P5S 64 P5S HO15 HO15 H 0 0 N N N 5.957 -13.463 48.228 -2.162 -5.675 -0.004 HO15 P5S 65 P5S H20 H20 H 0 1 N N N -2.785 -14.540 44.209 -3.414 -2.261 -0.723 H20 P5S 66 P5S H20A H20A H 0 0 N N N -1.417 -14.567 43.045 -2.756 -0.639 -1.042 H20A P5S 67 P5S H21 H21 H 0 1 N N N -3.523 -15.555 42.068 -4.310 -0.385 -2.957 H21 P5S 68 P5S H21A H21A H 0 0 N N N -2.220 -16.786 42.177 -4.968 -2.008 -2.638 H21A P5S 69 P5S H22 H22 H 0 1 N N N -3.345 -16.636 44.840 -5.683 -1.274 -0.380 H22 P5S 70 P5S H22A H22A H 0 0 N N N -4.766 -16.650 43.742 -5.025 0.349 -0.699 H22A P5S 71 P5S H23 H23 H 0 1 N N N -2.581 -18.735 44.110 -6.579 0.602 -2.614 H23 P5S 72 P5S H23A H23A H 0 0 N N N -4.343 -18.966 43.853 -7.237 -1.020 -2.295 H23A P5S 73 P5S H24 H24 H 0 1 N N N -4.033 -18.282 41.393 -7.952 -0.286 -0.037 H24 P5S 74 P5S H24A H24A H 0 0 N N N -2.261 -18.186 41.675 -7.294 1.336 -0.356 H24A P5S 75 P5S H25 H25 H 0 1 N N N -2.101 -20.520 42.284 -8.849 1.590 -2.272 H25 P5S 76 P5S H25A H25A H 0 0 N N N -3.863 -20.644 42.611 -9.507 -0.033 -1.952 H25A P5S 77 P5S H26 H26 H 0 1 N N N -4.394 -20.954 40.289 -10.221 0.701 0.306 H26 P5S 78 P5S H26A H26A H 0 0 N N N -2.821 -20.284 39.739 -9.564 2.324 -0.014 H26A P5S 79 P5S H27 H27 H 0 1 N N N -3.130 -22.897 41.393 -11.118 2.577 -1.929 H27 P5S 80 P5S H27A H27A H 0 0 N N N -2.914 -22.855 39.610 -11.776 0.955 -1.610 H27A P5S 81 P5S H28 H28 H 0 1 N N N -0.841 -21.338 41.233 -12.491 1.689 0.648 H28 P5S 82 P5S H28A H28A H 0 0 N N N -0.799 -23.128 41.379 -11.833 3.312 0.329 H28A P5S 83 P5S H29 H29 H 0 1 N N N -1.133 -22.189 38.551 -13.387 3.565 -1.586 H29 P5S 84 P5S H29A H29A H 0 0 N N N 0.399 -21.626 39.299 -14.045 1.942 -1.267 H29A P5S 85 P5S H30 H30 H 0 1 N N N 1.307 -23.750 39.365 -14.760 2.676 0.991 H30 P5S 86 P5S H30A H30A H 0 0 N N N -0.259 -24.516 39.796 -14.102 4.299 0.672 H30A P5S 87 P5S H31 H31 H 0 1 N N N -0.865 -24.039 37.213 -15.656 4.552 -1.243 H31 P5S 88 P5S H31A H31A H 0 0 N N N 0.919 -23.969 37.019 -16.314 2.930 -0.924 H31A P5S 89 P5S H32 H32 H 0 1 N N N 1.121 -26.195 38.209 -17.029 3.664 1.334 H32 P5S 90 P5S H32A H32A H 0 0 N N N -0.668 -26.267 38.354 -16.371 5.286 1.015 H32A P5S 91 P5S H33 H33 H 0 1 N N N -0.843 -26.348 35.841 -17.926 5.540 -0.900 H33 P5S 92 P5S H33A H33A H 0 0 N N N 0.950 -26.348 35.734 -18.584 3.917 -0.581 H33A P5S 93 P5S H34 H34 H 0 1 N N N 1.092 -28.454 36.977 -19.299 4.651 1.677 H34 P5S 94 P5S H34A H34A H 0 0 N N N -0.666 -28.413 37.343 -18.641 6.274 1.358 H34A P5S 95 P5S H35 H35 H 0 1 N N N 0.250 -28.403 34.439 -20.195 6.528 -0.558 H35 P5S 96 P5S H35A H35A H 0 0 N N N 0.251 -29.945 35.359 -20.853 4.905 -0.238 H35A P5S 97 P5S H36 H36 H 0 1 N N N -1.940 -29.607 34.175 -22.294 6.661 0.756 H36 P5S 98 P5S H36A H36A H 0 0 N N N -2.162 -29.590 35.958 -21.568 5.639 2.020 H36A P5S 99 P5S H36B H36B H 0 0 N N N -2.163 -28.047 35.038 -20.910 7.261 1.700 H36B P5S 100 P5S H39 H39 H 0 1 N N N -1.193 -11.409 46.903 3.740 -0.300 -2.166 H39 P5S 101 P5S H39A H39A H 0 0 N N N 0.083 -10.199 46.537 3.726 -0.980 -0.521 H39A P5S 102 P5S H40 H40 H 0 1 N N N -2.061 -9.524 45.488 5.715 -2.355 -1.073 H40 P5S 103 P5S H40A H40A H 0 0 N N N -0.874 -9.948 44.209 5.729 -1.675 -2.718 H40A P5S 104 P5S H41 H41 H 0 1 N N N -1.841 -12.277 44.050 6.039 0.598 -1.776 H41 P5S 105 P5S H41A H41A H 0 0 N N N -2.989 -11.910 45.383 6.025 -0.082 -0.131 H41A P5S 106 P5S H42 H42 H 0 1 N N N -4.384 -10.591 44.007 8.014 -1.457 -0.682 H42 P5S 107 P5S H42A H42A H 0 0 N N N -3.027 -10.062 42.955 8.028 -0.776 -2.327 H42A P5S 108 P5S H43 H43 H 0 1 N N N -3.910 -11.578 41.425 8.337 1.496 -1.385 H43 P5S 109 P5S H43A H43A H 0 0 N N N -3.091 -12.817 42.436 8.323 0.816 0.260 H43A P5S 110 P5S H44 H44 H 0 1 N N N -6.049 -11.938 42.574 10.312 -0.559 -0.292 H44 P5S 111 P5S H44A H44A H 0 0 N N N -5.407 -13.571 42.187 10.326 0.122 -1.936 H44A P5S 112 P5S H45 H45 H 0 1 N N N -5.450 -14.066 44.428 10.636 2.394 -0.994 H45 P5S 113 P5S H45A H45A H 0 0 N N N -4.190 -12.811 44.680 10.622 1.714 0.651 H45A P5S 114 P5S H46 H46 H 0 1 N N N -5.667 -11.265 45.440 12.611 0.340 0.099 H46 P5S 115 P5S H46A H46A H 0 0 N N N -7.009 -11.876 44.414 12.624 1.020 -1.546 H46A P5S 116 P5S H48 H48 H 0 1 N N N -7.839 -12.549 46.091 12.934 3.292 -0.603 H48 P5S 117 P5S H48A H48A H 0 0 N N N -6.565 -13.815 46.085 12.920 2.612 1.042 H48A P5S 118 P5S H49 H49 H 0 1 N N N -7.256 -12.388 48.227 14.909 1.238 0.490 H49 P5S 119 P5S H49A H49A H 0 0 N N N -5.614 -13.063 47.954 14.923 1.918 -1.155 H49A P5S 120 P5S H50 H50 H 0 1 N N N -5.138 -10.839 48.593 15.233 4.191 -0.212 H50 P5S 121 P5S H50A H50A H 0 0 N N N -5.134 -10.719 46.800 15.219 3.510 1.433 H50A P5S 122 P5S H51 H51 H 0 1 N N N -7.249 -9.641 46.732 17.208 2.136 0.881 H51 P5S 123 P5S H51A H51A H 0 0 N N N -7.737 -10.275 48.340 17.221 2.816 -0.764 H51A P5S 124 P5S H52 H52 H 0 1 N N N -7.303 -7.863 48.551 17.531 5.089 0.179 H52 P5S 125 P5S H52A H52A H 0 0 N N N -5.997 -8.752 49.405 17.517 4.408 1.824 H52A P5S 126 P5S H53 H53 H 0 1 N N N -4.426 -8.361 47.612 19.506 3.034 1.272 H53 P5S 127 P5S H53A H53A H 0 0 N N N -5.722 -7.796 46.504 19.520 3.714 -0.373 H53A P5S 128 P5S H54 H54 H 0 1 N N N -6.044 -5.746 47.806 19.830 5.987 0.570 H54 P5S 129 P5S H54A H54A H 0 0 N N N -4.967 -6.343 49.114 19.816 5.306 2.214 H54A P5S 130 P5S H55 H55 H 0 1 N N N -3.105 -6.444 47.306 21.805 3.932 1.663 H55 P5S 131 P5S H55A H55A H 0 0 N N N -4.211 -5.470 46.278 21.818 4.613 0.018 H55A P5S 132 P5S H56 H56 H 0 1 N N N -2.577 -4.005 47.479 23.433 5.793 1.483 H56 P5S 133 P5S H56A H56A H 0 0 N N N -4.256 -3.676 48.027 22.128 6.885 0.960 H56A P5S 134 P5S H56B H56B H 0 0 N N N -3.150 -4.649 49.054 22.114 6.205 2.605 H56B P5S 135 P5S HXT HXT H 0 1 N N N 0.624 -11.741 52.746 -4.793 -4.034 5.822 HXT P5S 136 # # 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 P5S CA C SING N N 1 P5S O C DOUB N N 2 P5S C OXT SING N N 3 P5S CA N SING N N 4 P5S N HN SING N N 5 P5S N HNA SING N N 6 P5S O19 C1 SING N N 7 P5S C1 C2 SING N N 8 P5S C1 H1 SING N N 9 P5S C1 H1A SING N N 10 P5S C2 O37 SING N N 11 P5S C2 C3 SING N N 12 P5S C2 H2 SING N N 13 P5S O16 C3 SING N N 14 P5S C3 H3 SING N N 15 P5S C3 H3A SING N N 16 P5S CB CA SING N N 17 P5S CA HA SING N N 18 P5S CB OG SING N N 19 P5S CB HB SING N N 20 P5S CB HBA SING N N 21 P5S P12 OG SING N N 22 P5S O16 P12 SING N N 23 P5S O13 P12 DOUB N N 24 P5S P12 O15 SING N N 25 P5S O15 HO15 SING N N 26 P5S C20 C17 SING N N 27 P5S O19 C17 SING N N 28 P5S C17 O18 DOUB N N 29 P5S C21 C20 SING N N 30 P5S C20 H20 SING N N 31 P5S C20 H20A SING N N 32 P5S C21 C22 SING N N 33 P5S C21 H21 SING N N 34 P5S C21 H21A SING N N 35 P5S C23 C22 SING N N 36 P5S C22 H22 SING N N 37 P5S C22 H22A SING N N 38 P5S C24 C23 SING N N 39 P5S C23 H23 SING N N 40 P5S C23 H23A SING N N 41 P5S C25 C24 SING N N 42 P5S C24 H24 SING N N 43 P5S C24 H24A SING N N 44 P5S C26 C25 SING N N 45 P5S C25 H25 SING N N 46 P5S C25 H25A SING N N 47 P5S C26 C27 SING N N 48 P5S C26 H26 SING N N 49 P5S C26 H26A SING N N 50 P5S C27 C28 SING N N 51 P5S C27 H27 SING N N 52 P5S C27 H27A SING N N 53 P5S C29 C28 SING N N 54 P5S C28 H28 SING N N 55 P5S C28 H28A SING N N 56 P5S C30 C29 SING N N 57 P5S C29 H29 SING N N 58 P5S C29 H29A SING N N 59 P5S C31 C30 SING N N 60 P5S C30 H30 SING N N 61 P5S C30 H30A SING N N 62 P5S C31 C32 SING N N 63 P5S C31 H31 SING N N 64 P5S C31 H31A SING N N 65 P5S C33 C32 SING N N 66 P5S C32 H32 SING N N 67 P5S C32 H32A SING N N 68 P5S C33 C34 SING N N 69 P5S C33 H33 SING N N 70 P5S C33 H33A SING N N 71 P5S C35 C34 SING N N 72 P5S C34 H34 SING N N 73 P5S C34 H34A SING N N 74 P5S C36 C35 SING N N 75 P5S C35 H35 SING N N 76 P5S C35 H35A SING N N 77 P5S C36 H36 SING N N 78 P5S C36 H36A SING N N 79 P5S C36 H36B SING N N 80 P5S C38 O37 SING N N 81 P5S O47 C38 DOUB N N 82 P5S C38 C39 SING N N 83 P5S C40 C39 SING N N 84 P5S C39 H39 SING N N 85 P5S C39 H39A SING N N 86 P5S C41 C40 SING N N 87 P5S C40 H40 SING N N 88 P5S C40 H40A SING N N 89 P5S C42 C41 SING N N 90 P5S C41 H41 SING N N 91 P5S C41 H41A SING N N 92 P5S C43 C42 SING N N 93 P5S C42 H42 SING N N 94 P5S C42 H42A SING N N 95 P5S C43 C44 SING N N 96 P5S C43 H43 SING N N 97 P5S C43 H43A SING N N 98 P5S C44 C45 SING N N 99 P5S C44 H44 SING N N 100 P5S C44 H44A SING N N 101 P5S C45 C46 SING N N 102 P5S C45 H45 SING N N 103 P5S C45 H45A SING N N 104 P5S C46 C48 SING N N 105 P5S C46 H46 SING N N 106 P5S C46 H46A SING N N 107 P5S C48 C49 SING N N 108 P5S C48 H48 SING N N 109 P5S C48 H48A SING N N 110 P5S C49 C50 SING N N 111 P5S C49 H49 SING N N 112 P5S C49 H49A SING N N 113 P5S C50 C51 SING N N 114 P5S C50 H50 SING N N 115 P5S C50 H50A SING N N 116 P5S C51 C52 SING N N 117 P5S C51 H51 SING N N 118 P5S C51 H51A SING N N 119 P5S C53 C52 SING N N 120 P5S C52 H52 SING N N 121 P5S C52 H52A SING N N 122 P5S C53 C54 SING N N 123 P5S C53 H53 SING N N 124 P5S C53 H53A SING N N 125 P5S C55 C54 SING N N 126 P5S C54 H54 SING N N 127 P5S C54 H54A SING N N 128 P5S C55 C56 SING N N 129 P5S C55 H55 SING N N 130 P5S C55 H55A SING N N 131 P5S C56 H56 SING N N 132 P5S C56 H56A SING N N 133 P5S C56 H56B SING N N 134 P5S OXT HXT SING N N 135 # # 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 P5S InChI InChI 1.03 "InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1" P5S InChIKey InChI 1.03 TZCPCKNHXULUIY-RGULYWFUSA-N P5S SMILES ACDLabs 12.01 "O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC" P5S SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC" P5S SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC" P5S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC" P5S SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)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 P5S "SYSTEMATIC NAME" ACDLabs 12.01 "O-[(R)-{[(2R)-2,3-bis(octadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine" P5S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P5S "Create component" 2012-07-19 EBI P5S "Initial release" 2013-06-26 RCSB P5S "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P5S _pdbx_chem_comp_synonyms.name "phosphatidyl serine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##