data_F3P # _chem_comp.id F3P _chem_comp.name "(3S)-2-fluoro-3,7-dimethylocta-1,6-dien-3-yl trihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H19 F O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-FLUOROLINALYL DIPHOSPHATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-24 _chem_comp.pdbx_modified_date 2025-09-23 _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 332.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F3P _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 F3P C1 C1 C 0 1 N N N N N N 21.332 57.100 -52.882 2.745 -2.695 0.763 C1 F3P 1 F3P C2 C2 C 0 1 N N N N N N 22.726 57.191 -52.696 1.546 -2.205 0.549 C2 F3P 2 F3P C3 C3 C 0 1 N N S N N N 23.421 55.787 -52.441 1.308 -1.276 -0.613 C3 F3P 3 F3P C4 C4 C 0 1 N N N N N N 22.534 54.651 -53.054 2.618 -0.581 -0.987 C4 F3P 4 F3P C5 C5 C 0 1 N N N N N N 22.536 54.622 -54.584 3.195 0.119 0.246 C5 F3P 5 F3P C6 C6 C 0 1 N N N N N N 21.514 55.578 -55.149 4.486 0.803 -0.123 C6 F3P 6 F3P C7 C7 C 0 1 N N N N N N 21.750 56.854 -55.644 4.639 2.083 0.112 C7 F3P 7 F3P C8 C8 C 0 1 N N N N N N 20.571 57.670 -56.182 3.524 2.870 0.751 C8 F3P 8 F3P C9 C9 C 0 1 N N N N N N 23.071 57.408 -55.673 5.930 2.767 -0.256 C9 F3P 9 F3P C10 C10 C 0 1 N N N N N N 24.715 55.815 -53.031 0.796 -2.078 -1.811 C10 F3P 10 F3P F F F 0 1 N N N N N N 23.448 58.345 -52.726 0.525 -2.535 1.371 F F3P 11 F3P O1 O1 O 0 1 N N N N N N 23.410 55.621 -51.015 0.336 -0.294 -0.246 O1 F3P 12 F3P PA PA P 0 1 N N N N N N 24.196 54.476 -50.190 -1.237 -0.617 -0.134 PA F3P 13 F3P O1A O1A O 0 1 N N N N N N 25.765 54.619 -50.576 -1.714 -1.199 -1.409 O1A F3P 14 F3P O2A O2A O 0 1 N N N N N N 23.974 54.577 -48.730 -1.486 -1.667 1.061 O2A F3P 15 F3P O3A O3A O 0 1 N N N N N N 23.729 53.049 -50.778 -2.044 0.742 0.170 O3A F3P 16 F3P PB PB P 0 1 N N N N N N 24.605 51.711 -50.577 -3.596 1.163 0.095 PB F3P 17 F3P O2B O2B O 0 1 N N N N N N 26.092 52.184 -50.157 -3.818 2.542 0.894 O2B F3P 18 F3P O3B O3B O 0 1 N N N N N N 23.967 50.940 -49.289 -4.025 1.359 -1.444 O3B F3P 19 F3P O1B O1B O 0 1 N N N N N N 24.580 50.857 -51.789 -4.425 0.100 0.706 O1B F3P 20 F3P H11 1H1 H 0 1 N N N N N N 20.844 56.137 -52.843 2.916 -3.361 1.596 H11 F3P 21 F3P H12 2H1 H 0 1 N N N N N N 20.752 57.993 -53.064 3.560 -2.435 0.104 H12 F3P 22 F3P H41 1H4 H 0 1 N N N N N N 22.909 53.683 -52.689 3.331 -1.321 -1.351 H41 F3P 23 F3P H42 2H4 H 0 1 N N N N N N 21.499 54.797 -52.711 2.429 0.156 -1.768 H42 F3P 24 F3P H51 1H5 H 0 1 N N N N N N 23.534 54.908 -54.947 2.482 0.859 0.610 H51 F3P 25 F3P H52 2H5 H 0 1 N N N N N N 22.300 53.603 -54.924 3.384 -0.618 1.026 H52 F3P 26 F3P H61 1H6 H 0 1 N N N N N N 20.491 55.233 -55.171 5.285 0.238 -0.580 H61 F3P 27 F3P H81 1H8 H 0 1 N N N N N N 20.931 58.649 -56.532 3.295 2.448 1.729 H81 F3P 28 F3P H82 2H8 H 0 1 N N N N N N 20.104 57.131 -57.019 3.833 3.909 0.866 H82 F3P 29 F3P H83 3H8 H 0 1 N N N N N N 19.831 57.816 -55.381 2.637 2.823 0.119 H83 F3P 30 F3P H91 1H9 H 0 1 N N N N N N 23.035 58.421 -56.100 5.861 3.148 -1.275 H91 F3P 31 F3P H92 2H9 H 0 1 N N N N N N 23.471 57.456 -54.649 6.111 3.595 0.430 H92 F3P 32 F3P H93 3H9 H 0 1 N N N N N N 23.722 56.772 -56.292 6.751 2.054 -0.190 H93 F3P 33 F3P H101 1H10 H 0 0 N N N N N N 25.215 54.849 -52.865 -0.138 -2.573 -1.545 H101 F3P 34 F3P H102 2H10 H 0 0 N N N N N N 24.621 55.999 -54.111 0.623 -1.406 -2.651 H102 F3P 35 F3P H103 3H10 H 0 0 N N N N N N 25.310 56.619 -52.573 1.537 -2.827 -2.091 H103 F3P 36 F3P HO2A HO2A H 0 0 N N N N N N 24.806 54.708 -48.291 -1.197 -1.352 1.928 HO2A F3P 37 F3P HO2B HO2B H 0 0 N N N N N N 26.165 53.126 -50.255 -4.733 2.856 0.891 HO2B F3P 38 F3P HO3B HO3B H 0 0 N N N N N N 23.689 50.069 -49.547 -3.522 2.042 -1.909 HO3B F3P 39 # 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 F3P C1 C2 DOUB N N 1 F3P C1 H11 SING N N 2 F3P C1 H12 SING N N 3 F3P C2 F SING N N 4 F3P C2 C3 SING N N 5 F3P C3 C4 SING N N 6 F3P C3 C10 SING N N 7 F3P C3 O1 SING N N 8 F3P C4 C5 SING N N 9 F3P C4 H41 SING N N 10 F3P C4 H42 SING N N 11 F3P C5 C6 SING N N 12 F3P C5 H51 SING N N 13 F3P C5 H52 SING N N 14 F3P C6 C7 DOUB N N 15 F3P C6 H61 SING N N 16 F3P C7 C8 SING N N 17 F3P C7 C9 SING N N 18 F3P C8 H81 SING N N 19 F3P C8 H82 SING N N 20 F3P C8 H83 SING N N 21 F3P C9 H91 SING N N 22 F3P C9 H92 SING N N 23 F3P C9 H93 SING N N 24 F3P C10 H101 SING N N 25 F3P C10 H102 SING N N 26 F3P C10 H103 SING N N 27 F3P O1 PA SING N N 28 F3P PA O3A SING N N 29 F3P PA O1A DOUB N N 30 F3P PA O2A SING N N 31 F3P O2A HO2A SING N N 32 F3P O3A PB SING N N 33 F3P PB O1B DOUB N N 34 F3P PB O2B SING N N 35 F3P PB O3B SING N N 36 F3P O2B HO2B SING N N 37 F3P O3B HO3B SING N N 38 # 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 F3P SMILES ACDLabs 14.52 "O=P(O)(O)OP(O)(=O)OC(C)(CC\C=C(/C)C)C(=C)F" F3P InChI InChI 1.06 "InChI=1S/C10H19FO7P2/c1-8(2)6-5-7-10(4,9(3)11)17-20(15,16)18-19(12,13)14/h6H,3,5,7H2,1-2,4H3,(H,15,16)(H2,12,13,14)/t10-/m0/s1" F3P InChIKey InChI 1.06 UEWCETXFDYIXPA-JTQLQIEISA-N F3P SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC[C@](C)(O[P](O)(=O)O[P](O)(O)=O)C(F)=C" F3P SMILES CACTVS 3.385 "CC(C)=CCC[C](C)(O[P](O)(=O)O[P](O)(O)=O)C(F)=C" F3P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=CCC[C@@](C)(C(=C)F)O[P@@](=O)(O)OP(=O)(O)O)C" F3P SMILES "OpenEye OEToolkits" 3.1.0.0 "CC(=CCCC(C)(C(=C)F)OP(=O)(O)OP(=O)(O)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 F3P "SYSTEMATIC NAME" ACDLabs 14.52 "(3S)-2-fluoro-3,7-dimethylocta-1,6-dien-3-yl trihydrogen diphosphate" F3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{S})-2-fluoranyl-3,7-dimethyl-octa-1,6-dien-3-yl] phosphono hydrogen phosphate" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id F3P _pdbx_chem_comp_synonyms.name "2-FLUOROLINALYL DIPHOSPHATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F3P "Create component" 2007-01-24 RCSB F3P "Modify descriptor" 2011-06-04 RCSB F3P "Modify synonyms" 2020-06-05 PDBE F3P "Other modification" 2025-09-23 RCSB #