data_PFS # _chem_comp.id PFS _chem_comp.name "(2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H54 N O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PLATELET ACTIVATING FACTOR" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-15 _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 523.683 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PFS _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 1TJJ _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 PFS C1 C1 C 0 1 N N N 25.793 23.921 39.166 2.612 -1.437 0.360 C1 PFS 1 PFS O1 O1 O 0 1 N N N 24.455 24.347 39.146 1.451 -0.640 0.115 O1 PFS 2 PFS C2 C2 C 0 1 N N R 26.061 22.870 40.213 3.868 -0.603 0.102 C2 PFS 3 PFS O2 O2 O 0 1 N N N 24.889 22.493 40.991 3.935 0.481 1.067 O2 PFS 4 PFS C C C 0 1 N N N 24.363 22.709 42.031 3.344 1.637 0.727 C PFS 5 PFS OXT OXT O 0 1 N N N 24.928 23.084 43.053 2.789 1.741 -0.341 OXT PFS 6 PFS CH3 CH3 C 0 1 N N N 22.885 22.518 42.129 3.373 2.806 1.678 CH3 PFS 7 PFS C3 C3 C 0 1 N N N 26.639 21.677 39.538 5.107 -1.489 0.243 C3 PFS 8 PFS C11 C11 C 0 1 N N N 24.329 25.416 38.197 0.217 -1.329 0.327 C11 PFS 9 PFS C12 C12 C 0 1 N N N 23.805 26.660 38.914 -0.951 -0.384 0.036 C12 PFS 10 PFS O3 O3 O 0 1 N N N 28.048 21.889 39.480 6.271 -0.739 -0.110 O3 PFS 11 PFS P P P 0 1 N N N 29.006 21.265 40.608 7.756 -1.360 -0.077 P PFS 12 PFS O31 O31 O -1 1 N N N 28.649 21.833 41.997 8.135 -1.711 1.379 O31 PFS 13 PFS O32 O32 O 0 1 N N N 28.863 19.730 40.419 7.800 -2.638 -0.944 O32 PFS 14 PFS O33 O33 O 0 1 N N N 30.472 21.680 40.276 8.801 -0.281 -0.658 O33 PFS 15 PFS C31 C31 C 0 1 N N N 31.408 21.550 41.343 10.187 -0.569 -0.857 C31 PFS 16 PFS C32 C32 C 0 1 N N N 32.526 20.650 40.802 10.889 0.669 -1.418 C32 PFS 17 PFS N N N 1 1 N N N 33.633 20.369 41.778 10.887 1.734 -0.407 N PFS 18 PFS C1N C1N C 0 1 N N N 33.693 18.887 41.939 11.477 1.228 0.840 C1N PFS 19 PFS C2N C2N C 0 1 N N N 34.926 20.854 41.222 11.676 2.874 -0.894 C2N PFS 20 PFS C3N C3N C 0 1 N N N 33.517 20.984 43.144 9.506 2.167 -0.154 C3N PFS 21 PFS C13 C13 C 0 1 N N N 24.298 27.903 38.174 -2.272 -1.121 0.264 C13 PFS 22 PFS C14 C14 C 0 1 N N N 23.077 28.574 37.499 -3.440 -0.177 -0.027 C14 PFS 23 PFS C15 C15 C 0 1 N N N 23.451 30.131 37.337 -4.761 -0.914 0.201 C15 PFS 24 PFS C16 C16 C 0 1 N N N 22.163 31.008 37.447 -5.929 0.031 -0.090 C16 PFS 25 PFS C17 C17 C 0 1 N N N 21.813 31.232 38.918 -7.250 -0.707 0.138 C17 PFS 26 PFS C18 C18 C 0 1 N N N 20.934 32.483 39.065 -8.418 0.238 -0.153 C18 PFS 27 PFS C19 C19 C 0 1 N N N 21.714 33.516 39.874 -9.739 -0.500 0.074 C19 PFS 28 PFS C20 C20 C 0 1 N N N 20.959 34.879 39.836 -10.907 0.445 -0.216 C20 PFS 29 PFS C21 C21 C 0 1 N N N 21.611 35.805 38.793 -12.228 -0.292 0.011 C21 PFS 30 PFS C22 C22 C 0 1 N N N 20.492 36.692 38.218 -13.396 0.653 -0.279 C22 PFS 31 PFS C23 C23 C 0 1 N N N 20.647 36.760 36.688 -14.717 -0.085 -0.052 C23 PFS 32 PFS C24 C24 C 0 1 N N N 19.359 37.295 36.080 -15.885 0.860 -0.342 C24 PFS 33 PFS C25 C25 C 0 1 N N N 19.743 38.011 34.786 -17.206 0.123 -0.115 C25 PFS 34 PFS C26 C26 C 0 1 N N N 18.898 37.499 33.645 -18.374 1.067 -0.405 C26 PFS 35 PFS H11 H11 H 0 1 N N N 26.043 23.504 38.179 2.607 -1.777 1.395 H11 PFS 36 PFS H12 H12 H 0 1 N N N 26.435 24.791 39.370 2.606 -2.300 -0.306 H12 PFS 37 PFS H2 H2 H 0 1 N N N 26.820 23.270 40.902 3.829 -0.189 -0.905 H2 PFS 38 PFS HH31 HH31 H 0 0 N N N 22.550 22.759 43.149 4.258 3.411 1.483 HH31 PFS 39 PFS HH32 HH32 H 0 0 N N N 22.381 23.182 41.411 2.479 3.413 1.536 HH32 PFS 40 PFS HH33 HH33 H 0 0 N N N 22.635 21.472 41.899 3.403 2.439 2.704 HH33 PFS 41 PFS H31 H31 H 0 1 N N N 26.415 20.768 40.115 5.194 -1.830 1.275 H31 PFS 42 PFS H32 H32 H 0 1 N N N 26.227 21.578 38.523 5.015 -2.350 -0.418 H32 PFS 43 PFS H111 H111 H 0 0 N N N 25.312 25.633 37.753 0.162 -2.190 -0.339 H111 PFS 44 PFS H112 H112 H 0 0 N N N 23.625 25.124 37.404 0.163 -1.666 1.362 H112 PFS 45 PFS H121 H121 H 0 0 N N N 22.705 26.646 38.921 -0.896 0.477 0.703 H121 PFS 46 PFS H122 H122 H 0 0 N N N 24.178 26.674 39.949 -0.896 -0.047 -0.998 H122 PFS 47 PFS H311 H311 H 0 0 N N N 31.810 22.535 41.624 10.641 -0.844 0.095 H311 PFS 48 PFS H312 H312 H 0 0 N N N 30.931 21.085 42.218 10.289 -1.395 -1.560 H312 PFS 49 PFS H321 H321 H 0 0 N N N 32.079 19.690 40.505 11.917 0.417 -1.678 H321 PFS 50 PFS H322 H322 H 0 0 N N N 32.963 21.140 39.919 10.363 1.013 -2.309 H322 PFS 51 PFS H1N1 H1N1 H 0 0 N N N 34.493 18.627 42.648 12.501 0.907 0.653 H1N1 PFS 52 PFS H1N2 H1N2 H 0 0 N N N 32.729 18.521 42.323 11.475 2.018 1.590 H1N2 PFS 53 PFS H1N3 H1N3 H 0 0 N N N 33.901 18.421 40.965 10.891 0.382 1.201 H1N3 PFS 54 PFS H2N1 H2N1 H 0 0 N N N 35.735 20.647 41.939 11.238 3.250 -1.818 H2N1 PFS 55 PFS H2N2 H2N2 H 0 0 N N N 35.135 20.336 40.274 11.674 3.664 -0.143 H2N2 PFS 56 PFS H2N3 H2N3 H 0 0 N N N 34.864 21.937 41.042 12.700 2.553 -1.081 H2N3 PFS 57 PFS H3N1 H3N1 H 0 0 N N N 34.389 20.698 43.751 8.973 1.385 0.387 H3N1 PFS 58 PFS H3N2 H3N2 H 0 0 N N N 33.479 22.079 43.051 9.514 3.080 0.441 H3N2 PFS 59 PFS H3N3 H3N3 H 0 0 N N N 32.598 20.625 43.631 9.005 2.357 -1.104 H3N3 PFS 60 PFS H131 H131 H 0 0 N N N 24.762 28.602 38.886 -2.327 -1.982 -0.402 H131 PFS 61 PFS H132 H132 H 0 0 N N N 25.035 27.615 37.410 -2.326 -1.459 1.299 H132 PFS 62 PFS H141 H141 H 0 0 N N N 22.890 28.122 36.513 -3.385 0.684 0.640 H141 PFS 63 PFS H142 H142 H 0 0 N N N 22.183 28.460 38.130 -3.385 0.161 -1.062 H142 PFS 64 PFS H151 H151 H 0 0 N N N 24.156 30.420 38.130 -4.816 -1.775 -0.465 H151 PFS 65 PFS H152 H152 H 0 0 N N N 23.918 30.292 36.354 -4.815 -1.252 1.236 H152 PFS 66 PFS H161 H161 H 0 0 N N N 22.340 31.979 36.962 -5.874 0.892 0.576 H161 PFS 67 PFS H162 H162 H 0 0 N N N 21.328 30.495 36.947 -5.874 0.368 -1.125 H162 PFS 68 PFS H171 H171 H 0 0 N N N 21.267 30.357 39.300 -7.305 -1.568 -0.529 H171 PFS 69 PFS H172 H172 H 0 0 N N N 22.739 31.368 39.496 -7.304 -1.044 1.173 H172 PFS 70 PFS H181 H181 H 0 0 N N N 20.695 32.890 38.071 -8.363 1.099 0.513 H181 PFS 71 PFS H182 H182 H 0 0 N N N 20.002 32.225 39.589 -8.363 0.575 -1.188 H182 PFS 72 PFS H191 H191 H 0 0 N N N 21.804 33.175 40.916 -9.794 -1.360 -0.592 H191 PFS 73 PFS H192 H192 H 0 0 N N N 22.718 33.640 39.441 -9.793 -0.837 1.110 H192 PFS 74 PFS H201 H201 H 0 0 N N N 19.907 34.707 39.565 -10.852 1.306 0.450 H201 PFS 75 PFS H202 H202 H 0 0 N N N 21.009 35.353 40.828 -10.852 0.783 -1.251 H202 PFS 76 PFS H211 H211 H 0 0 N N N 22.380 36.429 39.271 -12.283 -1.153 -0.655 H211 PFS 77 PFS H212 H212 H 0 0 N N N 22.069 35.208 37.991 -12.282 -0.629 1.046 H212 PFS 78 PFS H221 H221 H 0 0 N N N 19.512 36.261 38.471 -13.341 1.514 0.387 H221 PFS 79 PFS H222 H222 H 0 0 N N N 20.568 37.704 38.642 -13.342 0.990 -1.314 H222 PFS 80 PFS H231 H231 H 0 0 N N N 21.481 37.430 36.432 -14.772 -0.946 -0.718 H231 PFS 81 PFS H232 H232 H 0 0 N N N 20.850 35.754 36.293 -14.771 -0.422 0.983 H232 PFS 82 PFS H241 H241 H 0 0 N N N 18.670 36.465 35.863 -15.830 1.721 0.324 H241 PFS 83 PFS H242 H242 H 0 0 N N N 18.877 38.000 36.774 -15.831 1.197 -1.377 H242 PFS 84 PFS H251 H251 H 0 0 N N N 19.579 39.092 34.905 -17.261 -0.738 -0.781 H251 PFS 85 PFS H252 H252 H 0 0 N N N 20.804 37.823 34.567 -17.260 -0.215 0.920 H252 PFS 86 PFS H261 H261 H 0 0 N N N 19.180 38.019 32.717 -19.315 0.542 -0.243 H261 PFS 87 PFS H262 H262 H 0 0 N N N 19.062 36.418 33.524 -18.319 1.928 0.261 H262 PFS 88 PFS H263 H263 H 0 0 N N N 17.836 37.687 33.862 -18.320 1.405 -1.441 H263 PFS 89 # # 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 PFS C1 O1 SING N N 1 PFS C1 C2 SING N N 2 PFS C1 H11 SING N N 3 PFS C1 H12 SING N N 4 PFS O1 C11 SING N N 5 PFS C2 O2 SING N N 6 PFS C2 C3 SING N N 7 PFS C2 H2 SING N N 8 PFS O2 C SING N N 9 PFS C OXT DOUB N N 10 PFS C CH3 SING N N 11 PFS CH3 HH31 SING N N 12 PFS CH3 HH32 SING N N 13 PFS CH3 HH33 SING N N 14 PFS C3 O3 SING N N 15 PFS C3 H31 SING N N 16 PFS C3 H32 SING N N 17 PFS C11 C12 SING N N 18 PFS C11 H111 SING N N 19 PFS C11 H112 SING N N 20 PFS C12 C13 SING N N 21 PFS C12 H121 SING N N 22 PFS C12 H122 SING N N 23 PFS O3 P SING N N 24 PFS P O31 SING N N 25 PFS P O32 DOUB N N 26 PFS P O33 SING N N 27 PFS O33 C31 SING N N 28 PFS C31 C32 SING N N 29 PFS C31 H311 SING N N 30 PFS C31 H312 SING N N 31 PFS C32 N SING N N 32 PFS C32 H321 SING N N 33 PFS C32 H322 SING N N 34 PFS N C1N SING N N 35 PFS N C2N SING N N 36 PFS N C3N SING N N 37 PFS C1N H1N1 SING N N 38 PFS C1N H1N2 SING N N 39 PFS C1N H1N3 SING N N 40 PFS C2N H2N1 SING N N 41 PFS C2N H2N2 SING N N 42 PFS C2N H2N3 SING N N 43 PFS C3N H3N1 SING N N 44 PFS C3N H3N2 SING N N 45 PFS C3N H3N3 SING N N 46 PFS C13 C14 SING N N 47 PFS C13 H131 SING N N 48 PFS C13 H132 SING N N 49 PFS C14 C15 SING N N 50 PFS C14 H141 SING N N 51 PFS C14 H142 SING N N 52 PFS C15 C16 SING N N 53 PFS C15 H151 SING N N 54 PFS C15 H152 SING N N 55 PFS C16 C17 SING N N 56 PFS C16 H161 SING N N 57 PFS C16 H162 SING N N 58 PFS C17 C18 SING N N 59 PFS C17 H171 SING N N 60 PFS C17 H172 SING N N 61 PFS C18 C19 SING N N 62 PFS C18 H181 SING N N 63 PFS C18 H182 SING N N 64 PFS C19 C20 SING N N 65 PFS C19 H191 SING N N 66 PFS C19 H192 SING N N 67 PFS C20 C21 SING N N 68 PFS C20 H201 SING N N 69 PFS C20 H202 SING N N 70 PFS C21 C22 SING N N 71 PFS C21 H211 SING N N 72 PFS C21 H212 SING N N 73 PFS C22 C23 SING N N 74 PFS C22 H221 SING N N 75 PFS C22 H222 SING N N 76 PFS C23 C24 SING N N 77 PFS C23 H231 SING N N 78 PFS C23 H232 SING N N 79 PFS C24 C25 SING N N 80 PFS C24 H241 SING N N 81 PFS C24 H242 SING N N 82 PFS C25 C26 SING N N 83 PFS C25 H251 SING N N 84 PFS C25 H252 SING N N 85 PFS C26 H261 SING N N 86 PFS C26 H262 SING N N 87 PFS C26 H263 SING N N 88 # # 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 PFS SMILES ACDLabs 12.01 "[O-]P(=O)(OCC(OC(=O)C)COCCCCCCCCCCCCCCCC)OCC[N+](C)(C)C" PFS InChI InChI 1.03 "InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1" PFS InChIKey InChI 1.03 HVAUUPRFYPCOCA-AREMUKBSSA-N PFS SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCOC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" PFS SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCOC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" PFS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C" PFS SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C" # # 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 PFS "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate" PFS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R)-2-acetyloxy-3-hexadecoxy-propyl] 2-(trimethylazaniumyl)ethyl 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 PFS "Create component" 2004-07-15 RCSB PFS "Modify descriptor" 2011-06-04 RCSB PFS "Modify descriptor" 2012-01-05 RCSB PFS "Modify coordinates" 2012-01-05 RCSB PFS "Modify name" 2013-10-04 RCSB PFS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PFS _pdbx_chem_comp_synonyms.name "PLATELET ACTIVATING FACTOR" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##