data_PS2 # _chem_comp.id PS2 _chem_comp.name "O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-3-(PALMITOYLOXY)PROPYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H76 Br2 N O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "DIBROMINATED PHOSPHATIDYLSERINE; 1-PALMITOYL-2-STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-L-SERINE](SODIUM SALT)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-07-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 921.814 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PS2 _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 ? _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 PS2 C48 C48 C 0 1 N N N 50.078 70.888 56.672 -19.759 5.096 -0.702 C48 PS2 1 PS2 C47 C47 C 0 1 N N N 48.993 71.925 56.330 -18.883 3.885 -0.374 C47 PS2 2 PS2 C46 C46 C 0 1 N N N 48.080 71.397 55.252 -17.408 4.279 -0.481 C46 PS2 3 PS2 C45 C45 C 0 1 N N N 46.989 72.377 54.843 -16.532 3.068 -0.152 C45 PS2 4 PS2 C44 C44 C 0 1 N N N 45.597 71.773 55.199 -15.058 3.461 -0.259 C44 PS2 5 PS2 C43 C43 C 0 1 N N N 44.732 71.357 54.003 -14.182 2.250 0.069 C43 PS2 6 PS2 C42 C42 C 0 1 N N N 43.886 72.521 53.504 -12.707 2.643 -0.038 C42 PS2 7 PS2 C41 C41 C 0 1 N N N 42.866 72.077 52.456 -11.831 1.433 0.291 C41 PS2 8 PS2 C40 C40 C 0 1 N N S 41.457 72.128 53.027 -10.357 1.826 0.184 C40 PS2 9 PS2 BR2 BR2 BR 0 0 N N N 40.516 70.713 52.167 -9.934 2.283 -1.681 BR2 PS2 10 PS2 C39 C39 C 0 1 N N S 40.728 73.379 52.635 -9.482 0.653 0.632 C39 PS2 11 PS2 BR1 BR1 BR 0 0 N N N 41.686 73.758 50.967 -9.831 -0.902 -0.519 BR1 PS2 12 PS2 C38 C38 C 0 1 N N N 39.212 73.144 52.563 -8.008 1.046 0.525 C38 PS2 13 PS2 C37 C37 C 0 1 N N N 38.351 74.373 52.155 -7.138 -0.079 1.090 C37 PS2 14 PS2 C36 C36 C 0 1 N N N 37.015 74.589 52.971 -5.663 0.315 0.983 C36 PS2 15 PS2 C35 C35 C 0 1 N N N 35.766 74.764 52.105 -4.793 -0.810 1.547 C35 PS2 16 PS2 C34 C34 C 0 1 N N N 35.005 76.093 52.335 -3.318 -0.417 1.440 C34 PS2 17 PS2 C33 C33 C 0 1 N N N 33.460 76.019 52.105 -2.448 -1.542 2.005 C33 PS2 18 PS2 C32 C32 C 0 1 N N N 32.945 76.843 50.905 -0.973 -1.149 1.898 C32 PS2 19 PS2 C31 C31 C 0 1 N N N 31.574 77.634 51.082 -0.117 -2.256 2.454 C31 PS2 20 PS2 O31 O31 O 0 1 N N N 30.835 77.825 50.105 -0.632 -3.258 2.891 O31 PS2 21 PS2 O2 O2 O 0 1 N N N 31.145 78.184 52.276 1.220 -2.131 2.464 O2 PS2 22 PS2 C2 C2 C 0 1 N N R 30.361 79.420 52.096 2.045 -3.198 3.000 C2 PS2 23 PS2 C1 C1 C 0 1 N N N 29.519 79.750 53.324 2.402 -4.178 1.880 C1 PS2 24 PS2 O3P O3P O 0 1 N N N 29.853 81.053 53.879 3.219 -3.518 0.912 O3P PS2 25 PS2 P P P 0 1 N N S 28.737 81.932 54.736 3.554 -4.603 -0.231 P PS2 26 PS2 O1P O1P O 0 1 N N N 28.412 83.330 53.910 4.166 -5.799 0.389 O1P PS2 27 PS2 O2P O2P O 0 1 N N N 27.471 81.151 54.950 2.196 -5.024 -0.986 O2P PS2 28 PS2 O4P O4P O 0 1 N N N 29.597 82.300 56.136 4.583 -3.964 -1.292 O4P PS2 29 PS2 C4 C4 C 0 1 N N N 30.049 83.619 56.590 4.932 -5.004 -2.207 C4 PS2 30 PS2 C5 C5 C 0 1 N N S 31.138 84.305 55.713 5.912 -4.460 -3.248 C5 PS2 31 PS2 C6 C6 C 0 1 N N N 31.119 85.843 55.967 6.375 -5.585 -4.138 C6 PS2 32 PS2 O7 O7 O 0 1 N N N 30.011 86.429 55.889 5.880 -5.734 -5.230 O7 PS2 33 PS2 O6 O6 O 0 1 N N N 32.217 86.395 56.240 7.337 -6.421 -3.718 O6 PS2 34 PS2 N5 N5 N 0 1 N N N 32.493 83.753 55.952 5.245 -3.435 -4.061 N5 PS2 35 PS2 C3 C3 C 0 1 N N N 31.171 80.686 52.090 3.328 -2.605 3.586 C3 PS2 36 PS2 O3 O3 O 0 1 N N N 31.640 81.069 50.799 4.116 -2.008 2.522 O3 PS2 37 PS2 C11 C11 C 0 1 N N N 32.940 80.619 50.754 5.290 -1.423 2.804 C11 PS2 38 PS2 O11 O11 O 0 1 N N N 33.169 79.560 50.166 5.693 -1.394 3.943 O11 PS2 39 PS2 C12 C12 C 0 1 N N N 34.102 81.388 51.439 6.108 -0.803 1.700 C12 PS2 40 PS2 C13 C13 C 0 1 N N N 35.189 80.414 51.929 7.390 -0.210 2.286 C13 PS2 41 PS2 C14 C14 C 0 1 N N N 36.529 80.656 51.241 8.220 0.419 1.166 C14 PS2 42 PS2 C15 C15 C 0 1 N N N 37.000 79.416 50.490 9.503 1.012 1.752 C15 PS2 43 PS2 C16 C16 C 0 1 N N N 38.465 79.565 50.053 10.332 1.642 0.631 C16 PS2 44 PS2 C17 C17 C 0 1 N N N 39.331 78.379 50.474 11.615 2.234 1.217 C17 PS2 45 PS2 C18 C18 C 0 1 N N N 40.449 78.803 51.439 12.445 2.864 0.096 C18 PS2 46 PS2 C19 C19 C 0 1 N N N 41.475 77.670 51.639 13.728 3.457 0.683 C19 PS2 47 PS2 C20 C20 C 0 1 N N N 42.849 78.201 52.078 14.557 4.086 -0.438 C20 PS2 48 PS2 C21 C21 C 0 1 N N N 43.615 77.179 52.948 15.840 4.679 0.148 C21 PS2 49 PS2 C22 C22 C 0 1 N N N 44.803 77.858 53.613 16.670 5.309 -0.973 C22 PS2 50 PS2 C23 C23 C 0 1 N N N 45.657 76.870 54.370 17.953 5.902 -0.387 C23 PS2 51 PS2 C24 C24 C 0 1 N N N 46.877 76.563 53.515 18.782 6.531 -1.507 C24 PS2 52 PS2 C25 C25 C 0 1 N N N 48.172 77.125 54.083 20.065 7.124 -0.921 C25 PS2 53 PS2 C26 C26 C 0 1 N N N 48.115 76.962 55.590 20.895 7.753 -2.042 C26 PS2 54 PS2 H481 1H48 H 0 0 N N N 49.603 69.977 57.066 -19.545 5.901 0.002 H481 PS2 55 PS2 H482 2H48 H 0 0 N N N 50.758 71.305 57.430 -19.546 5.434 -1.716 H482 PS2 56 PS2 H483 3H48 H 0 0 N N N 50.649 70.641 55.765 -20.809 4.816 -0.626 H483 PS2 57 PS2 H471 1H47 H 0 0 N N N 49.479 72.843 55.968 -19.097 3.081 -1.077 H471 PS2 58 PS2 H472 2H47 H 0 0 N N N 48.401 72.138 57.232 -19.096 3.547 0.640 H472 PS2 59 PS2 H461 1H46 H 0 0 N N N 47.580 70.505 55.658 -17.195 5.083 0.223 H461 PS2 60 PS2 H462 2H46 H 0 0 N N N 48.691 71.175 54.365 -17.195 4.617 -1.495 H462 PS2 61 PS2 H451 1H45 H 0 0 N N N 47.045 72.561 53.760 -16.746 2.263 -0.856 H451 PS2 62 PS2 H452 2H45 H 0 0 N N N 47.127 73.327 55.381 -16.746 2.730 0.862 H452 PS2 63 PS2 H441 1H44 H 0 0 N N N 45.041 72.570 55.715 -14.844 4.266 0.444 H441 PS2 64 PS2 H442 2H44 H 0 0 N N N 45.772 70.875 55.809 -14.845 3.799 -1.273 H442 PS2 65 PS2 H431 1H43 H 0 0 N N N 44.059 70.548 54.323 -14.396 1.446 -0.634 H431 PS2 66 PS2 H432 2H43 H 0 0 N N N 45.389 71.019 53.188 -14.395 1.912 1.083 H432 PS2 67 PS2 H421 1H42 H 0 0 N N N 44.558 73.256 53.037 -12.494 3.448 0.666 H421 PS2 68 PS2 H422 2H42 H 0 0 N N N 43.346 72.956 54.358 -12.494 2.981 -1.052 H422 PS2 69 PS2 H411 1H41 H 0 0 N N N 43.091 71.043 52.156 -12.045 0.628 -0.413 H411 PS2 70 PS2 H412 2H41 H 0 0 N N N 42.927 72.749 51.587 -12.045 1.094 1.305 H412 PS2 71 PS2 H40 H40 H 0 1 N N N 41.511 72.070 54.124 -10.163 2.688 0.822 H40 PS2 72 PS2 H39 H39 H 0 1 N N N 40.741 74.237 53.323 -9.717 0.400 1.666 H39 PS2 73 PS2 H381 1H38 H 0 0 N N N 38.899 72.884 53.585 -7.833 1.960 1.092 H381 PS2 74 PS2 H382 2H38 H 0 0 N N N 39.037 72.357 51.814 -7.751 1.213 -0.521 H382 PS2 75 PS2 H371 1H37 H 0 0 N N N 38.040 74.189 51.116 -7.312 -0.993 0.522 H371 PS2 76 PS2 H372 2H37 H 0 0 N N N 38.971 75.270 52.300 -7.394 -0.246 2.136 H372 PS2 77 PS2 H361 1H36 H 0 0 N N N 37.139 75.522 53.540 -5.488 1.229 1.550 H361 PS2 78 PS2 H362 2H36 H 0 0 N N N 36.862 73.705 53.608 -5.407 0.482 -0.064 H362 PS2 79 PS2 H351 1H35 H 0 0 N N N 35.075 73.953 52.380 -4.967 -1.724 0.980 H351 PS2 80 PS2 H352 2H35 H 0 0 N N N 36.080 74.734 51.051 -5.049 -0.977 2.593 H352 PS2 81 PS2 H341 1H34 H 0 0 N N N 35.395 76.806 51.594 -3.144 0.497 2.008 H341 PS2 82 PS2 H342 2H34 H 0 0 N N N 35.173 76.397 53.379 -3.062 -0.250 0.394 H342 PS2 83 PS2 H331 1H33 H 0 0 N N N 32.989 76.445 53.003 -2.623 -2.456 1.437 H331 PS2 84 PS2 H332 2H33 H 0 0 N N N 33.198 74.966 51.926 -2.705 -1.709 3.051 H332 PS2 85 PS2 H321 1H32 H 0 0 N N N 32.743 76.101 50.119 -0.799 -0.234 2.465 H321 PS2 86 PS2 H322 2H32 H 0 0 N N N 33.718 77.593 50.679 -0.717 -0.981 0.852 H322 PS2 87 PS2 H2 H2 H 0 1 N N N 29.834 79.196 51.157 1.497 -3.724 3.782 H2 PS2 88 PS2 H11 1H1 H 0 1 N N N 29.723 78.989 54.092 2.946 -5.025 2.298 H11 PS2 89 PS2 H12 2H1 H 0 1 N N N 28.458 79.753 53.033 1.488 -4.533 1.404 H12 PS2 90 PS2 HO2P HO2P H 0 0 N N N 27.353 80.986 55.878 1.831 -4.217 -1.375 HO2P PS2 91 PS2 H41 1H4 H 0 1 N N N 30.513 83.456 57.574 5.398 -5.825 -1.663 H41 PS2 92 PS2 H42 2H4 H 0 1 N N N 29.171 84.281 56.601 4.033 -5.364 -2.708 H42 PS2 93 PS2 H5 H5 H 0 1 N N N 30.897 84.099 54.660 6.772 -4.020 -2.742 H5 PS2 94 PS2 HO6 HO6 H 0 1 N N N 32.079 87.325 56.378 7.634 -7.143 -4.289 HO6 PS2 95 PS2 HN51 1HN5 H 0 0 N N N 33.015 84.387 56.523 5.890 -3.181 -4.794 HN51 PS2 96 PS2 HN52 2HN5 H 0 0 N N N 32.962 83.629 55.078 4.460 -3.885 -4.508 HN52 PS2 97 PS2 H31 1H3 H 0 1 N N N 32.059 80.501 52.712 3.907 -3.394 4.067 H31 PS2 98 PS2 H32 2H3 H 0 1 N N N 30.536 81.497 52.475 3.073 -1.842 4.321 H32 PS2 99 PS2 H121 1H12 H 0 0 N N N 33.701 81.935 52.305 5.529 -0.014 1.219 H121 PS2 100 PS2 H122 2H12 H 0 0 N N N 34.546 82.086 50.714 6.363 -1.566 0.965 H122 PS2 101 PS2 H131 1H13 H 0 0 N N N 34.863 79.391 51.688 7.969 -0.999 2.767 H131 PS2 102 PS2 H132 2H13 H 0 0 N N N 35.321 80.552 53.012 7.135 0.553 3.022 H132 PS2 103 PS2 H141 1H14 H 0 0 N N N 37.276 80.900 52.011 7.642 1.208 0.685 H141 PS2 104 PS2 H142 2H14 H 0 0 N N N 36.416 81.483 50.525 8.475 -0.344 0.430 H142 PS2 105 PS2 H151 1H15 H 0 0 N N N 36.376 79.288 49.593 10.081 0.223 2.233 H151 PS2 106 PS2 H152 2H15 H 0 0 N N N 36.910 78.541 51.151 9.248 1.775 2.487 H152 PS2 107 PS2 H161 1H16 H 0 0 N N N 38.869 80.463 50.543 9.754 2.431 0.150 H161 PS2 108 PS2 H162 2H16 H 0 0 N N N 38.494 79.644 48.956 10.588 0.879 -0.104 H162 PS2 109 PS2 H171 1H17 H 0 0 N N N 39.798 77.958 49.572 12.194 1.445 1.698 H171 PS2 110 PS2 H172 2H17 H 0 0 N N N 38.693 77.637 50.977 11.360 2.997 1.953 H172 PS2 111 PS2 H181 1H18 H 0 0 N N N 39.997 79.040 52.413 11.867 3.653 -0.384 H181 PS2 112 PS2 H182 2H18 H 0 0 N N N 40.965 79.681 51.022 12.700 2.101 -0.639 H182 PS2 113 PS2 H191 1H19 H 0 0 N N N 41.603 77.155 50.676 14.306 2.668 1.163 H191 PS2 114 PS2 H192 2H19 H 0 0 N N N 41.098 76.989 52.416 13.472 4.220 1.418 H192 PS2 115 PS2 H201 1H20 H 0 0 N N N 42.687 79.107 52.680 13.979 4.875 -0.919 H201 PS2 116 PS2 H202 2H20 H 0 0 N N N 43.446 78.415 51.179 14.813 3.323 -1.174 H202 PS2 117 PS2 H211 1H21 H 0 0 N N N 43.975 76.357 52.312 16.418 3.890 0.629 H211 PS2 118 PS2 H212 2H21 H 0 0 N N N 42.942 76.781 53.722 15.585 5.442 0.883 H212 PS2 119 PS2 H221 1H22 H 0 0 N N N 44.420 78.601 54.328 16.092 6.098 -1.454 H221 PS2 120 PS2 H222 2H22 H 0 0 N N N 45.418 78.335 52.836 16.925 4.546 -1.708 H222 PS2 121 PS2 H231 1H23 H 0 0 N N N 45.090 75.950 54.575 18.531 5.113 0.094 H231 PS2 122 PS2 H232 2H23 H 0 0 N N N 45.969 77.301 55.333 17.697 6.665 0.349 H232 PS2 123 PS2 H241 1H24 H 0 0 N N N 46.717 77.038 52.536 18.204 7.320 -1.988 H241 PS2 124 PS2 H242 2H24 H 0 0 N N N 46.980 75.470 53.444 19.038 5.768 -2.243 H242 PS2 125 PS2 H251 1H25 H 0 0 N N N 48.286 78.185 53.812 20.643 6.335 -0.440 H251 PS2 126 PS2 H252 2H25 H 0 0 N N N 49.034 76.577 53.675 19.810 7.887 -0.186 H252 PS2 127 PS2 H261 1H26 H 0 0 N N N 47.204 77.442 55.976 21.809 8.176 -1.624 H261 PS2 128 PS2 H262 2H26 H 0 0 N N N 48.999 77.435 56.043 21.150 6.991 -2.777 H262 PS2 129 PS2 H263 3H26 H 0 0 N N N 48.101 75.892 55.843 20.316 8.543 -2.523 H263 PS2 130 # # 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 PS2 C48 C47 SING N N 1 PS2 C48 H481 SING N N 2 PS2 C48 H482 SING N N 3 PS2 C48 H483 SING N N 4 PS2 C47 C46 SING N N 5 PS2 C47 H471 SING N N 6 PS2 C47 H472 SING N N 7 PS2 C46 C45 SING N N 8 PS2 C46 H461 SING N N 9 PS2 C46 H462 SING N N 10 PS2 C45 C44 SING N N 11 PS2 C45 H451 SING N N 12 PS2 C45 H452 SING N N 13 PS2 C44 C43 SING N N 14 PS2 C44 H441 SING N N 15 PS2 C44 H442 SING N N 16 PS2 C43 C42 SING N N 17 PS2 C43 H431 SING N N 18 PS2 C43 H432 SING N N 19 PS2 C42 C41 SING N N 20 PS2 C42 H421 SING N N 21 PS2 C42 H422 SING N N 22 PS2 C41 C40 SING N N 23 PS2 C41 H411 SING N N 24 PS2 C41 H412 SING N N 25 PS2 C40 BR2 SING N N 26 PS2 C40 C39 SING N N 27 PS2 C40 H40 SING N N 28 PS2 C39 BR1 SING N N 29 PS2 C39 C38 SING N N 30 PS2 C39 H39 SING N N 31 PS2 C38 C37 SING N N 32 PS2 C38 H381 SING N N 33 PS2 C38 H382 SING N N 34 PS2 C37 C36 SING N N 35 PS2 C37 H371 SING N N 36 PS2 C37 H372 SING N N 37 PS2 C36 C35 SING N N 38 PS2 C36 H361 SING N N 39 PS2 C36 H362 SING N N 40 PS2 C35 C34 SING N N 41 PS2 C35 H351 SING N N 42 PS2 C35 H352 SING N N 43 PS2 C34 C33 SING N N 44 PS2 C34 H341 SING N N 45 PS2 C34 H342 SING N N 46 PS2 C33 C32 SING N N 47 PS2 C33 H331 SING N N 48 PS2 C33 H332 SING N N 49 PS2 C32 C31 SING N N 50 PS2 C32 H321 SING N N 51 PS2 C32 H322 SING N N 52 PS2 C31 O31 DOUB N N 53 PS2 C31 O2 SING N N 54 PS2 O2 C2 SING N N 55 PS2 C2 C1 SING N N 56 PS2 C2 C3 SING N N 57 PS2 C2 H2 SING N N 58 PS2 C1 O3P SING N N 59 PS2 C1 H11 SING N N 60 PS2 C1 H12 SING N N 61 PS2 O3P P SING N N 62 PS2 P O1P DOUB N N 63 PS2 P O2P SING N N 64 PS2 P O4P SING N N 65 PS2 O2P HO2P SING N N 66 PS2 O4P C4 SING N N 67 PS2 C4 C5 SING N N 68 PS2 C4 H41 SING N N 69 PS2 C4 H42 SING N N 70 PS2 C5 C6 SING N N 71 PS2 C5 N5 SING N N 72 PS2 C5 H5 SING N N 73 PS2 C6 O7 DOUB N N 74 PS2 C6 O6 SING N N 75 PS2 O6 HO6 SING N N 76 PS2 N5 HN51 SING N N 77 PS2 N5 HN52 SING N N 78 PS2 C3 O3 SING N N 79 PS2 C3 H31 SING N N 80 PS2 C3 H32 SING N N 81 PS2 O3 C11 SING N N 82 PS2 C11 O11 DOUB N N 83 PS2 C11 C12 SING N N 84 PS2 C12 C13 SING N N 85 PS2 C12 H121 SING N N 86 PS2 C12 H122 SING N N 87 PS2 C13 C14 SING N N 88 PS2 C13 H131 SING N N 89 PS2 C13 H132 SING N N 90 PS2 C14 C15 SING N N 91 PS2 C14 H141 SING N N 92 PS2 C14 H142 SING N N 93 PS2 C15 C16 SING N N 94 PS2 C15 H151 SING N N 95 PS2 C15 H152 SING N N 96 PS2 C16 C17 SING N N 97 PS2 C16 H161 SING N N 98 PS2 C16 H162 SING N N 99 PS2 C17 C18 SING N N 100 PS2 C17 H171 SING N N 101 PS2 C17 H172 SING N N 102 PS2 C18 C19 SING N N 103 PS2 C18 H181 SING N N 104 PS2 C18 H182 SING N N 105 PS2 C19 C20 SING N N 106 PS2 C19 H191 SING N N 107 PS2 C19 H192 SING N N 108 PS2 C20 C21 SING N N 109 PS2 C20 H201 SING N N 110 PS2 C20 H202 SING N N 111 PS2 C21 C22 SING N N 112 PS2 C21 H211 SING N N 113 PS2 C21 H212 SING N N 114 PS2 C22 C23 SING N N 115 PS2 C22 H221 SING N N 116 PS2 C22 H222 SING N N 117 PS2 C23 C24 SING N N 118 PS2 C23 H231 SING N N 119 PS2 C23 H232 SING N N 120 PS2 C24 C25 SING N N 121 PS2 C24 H241 SING N N 122 PS2 C24 H242 SING N N 123 PS2 C25 C26 SING N N 124 PS2 C25 H251 SING N N 125 PS2 C25 H252 SING N N 126 PS2 C26 H261 SING N N 127 PS2 C26 H262 SING N N 128 PS2 C26 H263 SING N N 129 # # 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 PS2 SMILES ACDLabs 10.04 "O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC(Br)C(Br)CCCCCCCC" PS2 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC" PS2 SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCC[CH](Br)[CH](Br)CCCCCCCC" PS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC[C@@H]([C@H](CCCCCCCC)Br)Br" PS2 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br" PS2 InChI InChI 1.03 "InChI=1S/C40H76Br2NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-38(44)50-31-34(32-51-54(48,49)52-33-37(43)40(46)47)53-39(45)30-26-22-18-20-24-28-36(42)35(41)27-23-19-10-8-6-4-2/h34-37H,3-33,43H2,1-2H3,(H,46,47)(H,48,49)/t34-,35+,36+,37+/m1/s1" PS2 InChIKey InChI 1.03 HQCXPRBKTHCWQI-HQPLKVBUSA-N # # 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 PS2 "SYSTEMATIC NAME" ACDLabs 10.04 "O-[(S)-{[(2R)-2-{[(9S,10S)-9,10-dibromooctadecanoyl]oxy}-3-(hexadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine" PS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[[(2R)-2-[(9S,10S)-9,10-dibromooctadecanoyl]oxy-3-hexadecanoyloxy-propoxy]-hydroxy-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 PS2 "Create component" 2006-07-07 RCSB PS2 "Modify descriptor" 2011-06-04 RCSB PS2 "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 PS2 "DIBROMINATED PHOSPHATIDYLSERINE" ? ? 2 PS2 "1-PALMITOYL-2-STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-L-SERINE](SODIUM SALT)" ? ? ##