data_FOF # _chem_comp.id FOF _chem_comp.name "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H26 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "trans,trans-Farnesol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-08 _chem_comp.pdbx_modified_date 2021-03-13 _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 222.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FOF _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 1DGP _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 FOF C1 C1 C 0 1 N N N 41.164 38.325 24.896 -4.445 1.819 -0.859 C1 FOF 1 FOF C2 C2 C 0 1 N N N 39.914 37.520 25.229 -5.181 0.564 -0.468 C2 FOF 2 FOF C3 C3 C 0 1 N N N 38.568 38.210 24.998 -6.679 0.589 -0.304 C3 FOF 3 FOF C4 C4 C 0 1 N N N 40.027 36.252 25.707 -4.518 -0.549 -0.272 C4 FOF 4 FOF C5 C5 C 0 1 N N N 38.921 35.270 26.105 -3.021 -0.574 -0.436 C5 FOF 5 FOF C6 C6 C 0 1 N N N 38.691 35.129 27.646 -2.376 -1.108 0.844 C6 FOF 6 FOF C7 C7 C 0 1 N N N 38.146 36.403 28.295 -0.878 -1.133 0.680 C7 FOF 7 FOF C8 C8 C 0 1 N N N 36.742 36.869 27.880 -0.211 -2.314 0.023 C8 FOF 8 FOF C9 C9 C 0 1 N N N 38.913 37.104 29.193 -0.155 -0.127 1.107 C9 FOF 9 FOF C10 C10 C 0 1 N N N 38.606 38.416 29.951 1.349 -0.204 1.055 C10 FOF 10 FOF C11 C11 C 0 1 N N N 37.247 38.572 30.697 1.895 1.001 0.287 C11 FOF 11 FOF C12 C12 C 0 1 N N N 36.420 39.788 30.268 3.399 0.924 0.235 C12 FOF 12 FOF C13 C13 C 0 1 N N N 37.102 41.159 30.154 4.221 1.462 1.377 C13 FOF 13 FOF C14 C14 C 0 1 N N N 35.098 39.658 29.993 3.992 0.389 -0.804 C14 FOF 14 FOF C15 C15 C 0 1 N N N 34.144 40.768 29.558 5.496 0.312 -0.856 C15 FOF 15 FOF O1 O1 O 0 1 N N N 33.318 41.077 30.672 5.891 -0.986 -1.303 O1 FOF 16 FOF H1 H1 H 0 1 N N N 42.058 37.719 25.105 -3.920 1.656 -1.800 H1 FOF 17 FOF H2 H2 H 0 1 N N N 41.149 38.601 23.831 -5.157 2.636 -0.977 H2 FOF 18 FOF H3 H3 H 0 1 N N N 41.187 39.237 25.511 -3.724 2.075 -0.081 H3 FOF 19 FOF H4 H4 H 0 1 N N N 37.752 37.526 25.275 -7.153 0.352 -1.256 H4 FOF 20 FOF H5 H5 H 0 1 N N N 38.511 39.118 25.616 -6.974 -0.149 0.442 H5 FOF 21 FOF H6 H6 H 0 1 N N N 38.473 38.482 23.936 -6.992 1.580 0.022 H6 FOF 22 FOF H7 H7 H 0 1 N N N 41.037 35.887 25.822 -5.046 -1.449 0.008 H7 FOF 23 FOF H8 H8 H 0 1 N N N 37.980 35.611 25.649 -2.758 -1.222 -1.273 H8 FOF 24 FOF H9 H9 H 0 1 N N N 39.184 34.279 25.706 -2.660 0.436 -0.631 H9 FOF 25 FOF H10 H10 H 0 1 N N N 37.973 34.314 27.819 -2.639 -0.460 1.681 H10 FOF 26 FOF H11 H11 H 0 1 N N N 39.651 34.878 28.121 -2.737 -2.118 1.039 H11 FOF 27 FOF H12 H12 H 0 1 N N N 36.485 37.790 28.424 -0.972 -3.005 -0.340 H12 FOF 28 FOF H13 H13 H 0 1 N N N 36.726 37.065 26.798 0.396 -1.970 -0.813 H13 FOF 29 FOF H14 H14 H 0 1 N N N 36.009 36.085 28.121 0.424 -2.822 0.749 H14 FOF 30 FOF H15 H15 H 0 1 N N N 39.880 36.672 29.402 -0.637 0.757 1.497 H15 FOF 31 FOF H16 H16 H 0 1 N N N 39.400 38.545 30.702 1.748 -0.200 2.069 H16 FOF 32 FOF H17 H17 H 0 1 N N N 38.662 39.231 29.215 1.648 -1.123 0.550 H17 FOF 33 FOF H18 H18 H 0 1 N N N 36.649 37.668 30.513 1.495 0.997 -0.727 H18 FOF 34 FOF H19 H19 H 0 1 N N N 37.455 38.661 31.774 1.595 1.920 0.792 H19 FOF 35 FOF H20 H20 H 0 1 N N N 38.166 41.063 30.415 4.388 0.672 2.109 H20 FOF 36 FOF H21 H21 H 0 1 N N N 37.010 41.530 29.122 5.181 1.816 0.999 H21 FOF 37 FOF H22 H22 H 0 1 N N N 36.619 41.867 30.843 3.690 2.288 1.850 H22 FOF 38 FOF H23 H23 H 0 1 N N N 34.677 38.668 30.092 3.402 0.004 -1.623 H23 FOF 39 FOF H24 H24 H 0 1 N N N 34.715 41.658 29.255 5.874 1.065 -1.548 H24 FOF 40 FOF H25 H25 H 0 1 N N N 33.526 40.424 28.715 5.904 0.494 0.138 H25 FOF 41 FOF H26 H26 H 0 1 N N N 32.710 41.767 30.434 6.849 -1.108 -1.361 H26 FOF 42 # # 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 FOF C1 C2 SING N N 1 FOF C3 C2 SING N N 2 FOF C2 C4 DOUB N N 3 FOF C4 C5 SING N N 4 FOF C5 C6 SING N N 5 FOF C6 C7 SING N N 6 FOF C8 C7 SING N N 7 FOF C7 C9 DOUB N E 8 FOF C9 C10 SING N N 9 FOF C15 C14 SING N N 10 FOF C15 O1 SING N N 11 FOF C10 C11 SING N N 12 FOF C14 C12 DOUB N E 13 FOF C13 C12 SING N N 14 FOF C12 C11 SING N N 15 FOF C1 H1 SING N N 16 FOF C1 H2 SING N N 17 FOF C1 H3 SING N N 18 FOF C3 H4 SING N N 19 FOF C3 H5 SING N N 20 FOF C3 H6 SING N N 21 FOF C4 H7 SING N N 22 FOF C5 H8 SING N N 23 FOF C5 H9 SING N N 24 FOF C6 H10 SING N N 25 FOF C6 H11 SING N N 26 FOF C8 H12 SING N N 27 FOF C8 H13 SING N N 28 FOF C8 H14 SING N N 29 FOF C9 H15 SING N N 30 FOF C10 H16 SING N N 31 FOF C10 H17 SING N N 32 FOF C11 H18 SING N N 33 FOF C11 H19 SING N N 34 FOF C13 H20 SING N N 35 FOF C13 H21 SING N N 36 FOF C13 H22 SING N N 37 FOF C14 H23 SING N N 38 FOF C15 H24 SING N N 39 FOF C15 H25 SING N N 40 FOF O1 H26 SING N N 41 # # 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 FOF SMILES ACDLabs 12.01 "C\C(=C\CC\C(=C\CCC(C)=[C@H]CO)C)C" FOF InChI InChI 1.03 "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+" FOF InChIKey InChI 1.03 CRDAMVZIKSXKFV-YFVJMOTDSA-N FOF SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC\C(C)=C\CC/C(C)=C/CO" FOF SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCCC(C)=CCO" FOF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C" FOF SMILES "OpenEye OEToolkits" 2.0.7 "CC(=CCCC(=CCCC(=CCO)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 FOF "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" FOF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FOF "Create component" 2019-02-08 RCSB FOF "Initial release" 2019-02-20 RCSB FOF "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FOF _pdbx_chem_comp_synonyms.name "trans,trans-Farnesol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##