data_FPS # _chem_comp.id FPS _chem_comp.name "S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H28 O6 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FARNESYL THIOPYROPHOSPHATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-16 _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 398.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FPS _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 1X06 _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 FPS C1 C1 C 0 1 N N N 21.408 16.639 22.293 -1.729 -2.961 -0.594 C1 FPS 1 FPS S1 S1 S 0 1 N N N 20.012 17.645 22.472 -2.863 -2.104 0.533 S1 FPS 2 FPS C2 C2 C 0 1 N N N 21.970 17.392 23.435 -0.375 -2.301 -0.541 C2 FPS 3 FPS C3 C3 C 0 1 N N N 23.060 18.092 23.792 0.663 -2.971 -0.105 C3 FPS 4 FPS C4 C4 C 0 1 N N N 24.384 18.467 23.071 0.481 -4.353 0.469 C4 FPS 5 FPS C5 C5 C 0 1 N N N 22.849 18.586 25.153 2.039 -2.360 -0.177 C5 FPS 6 FPS C6 C6 C 0 1 N N N 23.065 17.589 26.296 2.370 -1.690 1.158 C6 FPS 7 FPS C7 C7 C 0 1 N N N 23.252 18.487 27.518 3.745 -1.079 1.086 C7 FPS 8 FPS C8 C8 C 0 1 N N N 22.293 18.926 28.364 3.901 0.209 1.273 C8 FPS 9 FPS C10 C10 C 0 1 N N N 22.773 19.812 29.468 5.286 0.799 1.337 C10 FPS 10 FPS C9 C9 C 0 1 N N N 20.788 18.591 28.281 2.694 1.099 1.425 C9 FPS 11 FPS C11 C11 C 0 1 N N N 22.716 19.141 30.820 5.681 1.322 -0.045 C11 FPS 12 FPS C12 C12 C 0 1 N N N 24.068 18.677 31.288 7.067 1.913 0.019 C12 FPS 13 FPS C13 C13 C 0 1 N N N 24.702 19.030 32.428 7.999 1.486 -0.797 C13 FPS 14 FPS C14 C14 C 0 1 N N N 24.165 19.981 33.487 7.686 0.405 -1.799 C14 FPS 15 FPS C15 C15 C 0 1 N N N 26.058 18.489 32.777 9.384 2.076 -0.733 C15 FPS 16 FPS PA PA P 0 1 N N S 19.983 18.352 20.953 -3.310 -0.313 -0.511 PA FPS 17 FPS O1A O1A O 0 1 N N N 20.514 19.813 21.222 -2.061 0.445 -0.746 O1A FPS 18 FPS O2A O2A O 0 1 N N N 20.609 17.417 19.904 -3.994 -0.672 -1.923 O2A FPS 19 FPS O3A O3A O 0 1 N N N 18.468 18.632 20.630 -4.324 0.580 0.365 O3A FPS 20 FPS PB PB P 0 1 N N N 17.654 18.189 19.323 -5.029 2.011 0.147 PB FPS 21 FPS O1B O1B O 0 1 N N N 16.204 18.108 19.432 -3.947 3.182 0.370 O1B FPS 22 FPS O2B O2B O 0 1 N N N 18.156 16.893 18.750 -5.565 2.091 -1.230 O2B FPS 23 FPS O3B O3B O 0 1 N N N 17.818 19.198 18.157 -6.232 2.183 1.202 O3B FPS 24 FPS H11 1H1 H 0 1 N N N 21.950 16.555 21.322 -1.637 -4.004 -0.293 H11 FPS 25 FPS H12A 2H1 H 0 0 N N N 21.335 15.527 22.303 -2.119 -2.909 -1.611 H12A FPS 26 FPS H2 H2 H 0 1 N N N 21.355 17.454 24.349 -0.260 -1.276 -0.862 H2 FPS 27 FPS H41 1H4 H 0 1 N N N 24.044 18.965 22.133 0.484 -5.085 -0.339 H41 FPS 28 FPS H42 2H4 H 0 1 N N N 25.289 19.048 23.367 1.297 -4.570 1.158 H42 FPS 29 FPS H43 3H4 H 0 1 N N N 24.795 17.484 22.742 -0.468 -4.403 1.002 H43 FPS 30 FPS H51 1H5 H 0 1 N N N 21.829 19.029 25.234 2.772 -3.139 -0.384 H51 FPS 31 FPS H52 2H5 H 0 1 N N N 23.480 19.489 25.323 2.065 -1.616 -0.973 H52 FPS 32 FPS H61 1H6 H 0 1 N N N 23.893 16.862 26.125 1.636 -0.910 1.365 H61 FPS 33 FPS H62 2H6 H 0 1 N N N 22.260 16.825 26.402 2.344 -2.434 1.954 H62 FPS 34 FPS H7 H7 H 0 1 N N N 24.232 18.879 27.839 4.603 -1.702 0.880 H7 FPS 35 FPS H101 1H10 H 0 0 N N N 22.216 20.778 29.477 5.298 1.620 2.054 H101 FPS 36 FPS H102 2H10 H 0 0 N N N 23.798 20.197 29.255 5.994 0.032 1.651 H102 FPS 37 FPS H91 1H9 H 0 1 N N N 20.713 17.479 28.270 2.372 1.100 2.466 H91 FPS 38 FPS H92 2H9 H 0 1 N N N 19.997 18.953 28.979 2.952 2.114 1.123 H92 FPS 39 FPS H93 3H9 H 0 1 N N N 20.458 18.877 27.255 1.887 0.727 0.795 H93 FPS 40 FPS H111 1H11 H 0 0 N N N 21.981 18.303 30.822 5.669 0.501 -0.762 H111 FPS 41 FPS H112 2H11 H 0 0 N N N 22.234 19.803 31.577 4.974 2.090 -0.359 H112 FPS 42 FPS H12 H12 H 0 1 N N N 24.687 17.972 30.708 7.291 2.687 0.737 H12 FPS 43 FPS H141 1H14 H 0 0 N N N 23.167 19.586 33.790 6.890 0.744 -2.463 H141 FPS 44 FPS H142 2H14 H 0 0 N N N 24.688 20.272 34.428 8.578 0.184 -2.385 H142 FPS 45 FPS H143 3H14 H 0 0 N N N 23.911 20.930 32.960 7.363 -0.494 -1.275 H143 FPS 46 FPS H151 1H15 H 0 0 N N N 26.742 18.706 31.924 9.991 1.503 -0.032 H151 FPS 47 FPS H152 2H15 H 0 0 N N N 26.581 18.780 33.718 9.840 2.040 -1.722 H152 FPS 48 FPS H153 3H15 H 0 0 N N N 25.999 17.376 32.749 9.322 3.112 -0.399 H153 FPS 49 FPS H2A H2A H 0 1 N N N 20.593 17.818 19.043 -4.819 -1.170 -1.845 H2A FPS 50 FPS H1B H1B H 0 1 N N N 15.721 17.845 18.657 -3.553 3.190 1.253 H1B FPS 51 FPS H3B H3B H 0 1 N N N 17.335 18.935 17.382 -6.703 3.024 1.128 H3B FPS 52 # # 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 FPS C1 S1 SING N N 1 FPS C1 C2 SING N N 2 FPS C1 H11 SING N N 3 FPS C1 H12A SING N N 4 FPS S1 PA SING N N 5 FPS C2 C3 DOUB N E 6 FPS C2 H2 SING N N 7 FPS C3 C4 SING N N 8 FPS C3 C5 SING N N 9 FPS C4 H41 SING N N 10 FPS C4 H42 SING N N 11 FPS C4 H43 SING N N 12 FPS C5 C6 SING N N 13 FPS C5 H51 SING N N 14 FPS C5 H52 SING N N 15 FPS C6 C7 SING N N 16 FPS C6 H61 SING N N 17 FPS C6 H62 SING N N 18 FPS C7 C8 DOUB N E 19 FPS C7 H7 SING N N 20 FPS C8 C10 SING N N 21 FPS C8 C9 SING N N 22 FPS C10 C11 SING N N 23 FPS C10 H101 SING N N 24 FPS C10 H102 SING N N 25 FPS C9 H91 SING N N 26 FPS C9 H92 SING N N 27 FPS C9 H93 SING N N 28 FPS C11 C12 SING N N 29 FPS C11 H111 SING N N 30 FPS C11 H112 SING N N 31 FPS C12 C13 DOUB N N 32 FPS C12 H12 SING N N 33 FPS C13 C14 SING N N 34 FPS C13 C15 SING N N 35 FPS C14 H141 SING N N 36 FPS C14 H142 SING N N 37 FPS C14 H143 SING N N 38 FPS C15 H151 SING N N 39 FPS C15 H152 SING N N 40 FPS C15 H153 SING N N 41 FPS PA O1A DOUB N N 42 FPS PA O2A SING N N 43 FPS PA O3A SING N N 44 FPS O2A H2A SING N N 45 FPS O3A PB SING N N 46 FPS PB O1B SING N N 47 FPS PB O2B DOUB N N 48 FPS PB O3B SING N N 49 FPS O1B H1B SING N N 50 FPS O3B H3B SING N N 51 # # 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 FPS SMILES ACDLabs 10.04 "O=P(O)(OP(=O)(O)O)SC/C=C(/CC/C=C(\C)CC\C=C(/C)C)C" FPS InChI InChI 1.03 "InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+" FPS InChIKey InChI 1.03 MYMLCRQRXFRQGP-YFVJMOTDSA-N FPS SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC/C(C)=C/CCC(/C)=C/CS[P](O)(=O)O[P](O)(O)=O" FPS SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O" FPS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CC(=CCC/C(=C/CC/C(=C/CS[P@@](=O)(O)OP(=O)(O)O)/C)/C)C" FPS SMILES "OpenEye OEToolkits" 1.7.5 "CC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)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 FPS "SYSTEMATIC NAME" ACDLabs 10.04 "S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate" FPS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phosphonooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-phosphinic 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 FPS "Create component" 2005-03-16 RCSB FPS "Modify descriptor" 2011-06-04 RCSB FPS "Modify descriptor" 2012-01-05 RCSB FPS "Modify coordinates" 2012-01-05 RCSB FPS "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FPS _pdbx_chem_comp_synonyms.name "FARNESYL THIOPYROPHOSPHATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##