data_FOH # _chem_comp.id FOH _chem_comp.name "(2Z,6Z)-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 "cis,cis-Farnesol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-12-08 _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 FOH _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 FOH C1 C1 C 0 1 N N N 41.583 39.185 23.218 -4.840 -0.195 -0.870 C1 FOH 1 FOH C2 C2 C 0 1 N N N 41.489 37.714 23.504 -4.199 -1.062 0.183 C2 FOH 2 FOH C3 C3 C 0 1 N N N 42.804 36.950 23.567 -5.012 -2.118 0.887 C3 FOH 3 FOH C4 C4 C 0 1 N N N 40.284 37.138 23.684 -2.936 -0.897 0.487 C4 FOH 4 FOH C5 C5 C 0 1 N N N 40.009 35.669 23.974 -2.123 0.159 -0.217 C5 FOH 5 FOH C6 C6 C 0 1 N N N 39.804 35.330 25.473 -1.486 1.087 0.819 C6 FOH 6 FOH C7 C7 C 0 1 N N N 39.178 33.977 25.802 -0.673 2.144 0.115 C7 FOH 7 FOH C8 C8 C 0 1 N N N 39.101 32.896 24.727 -1.333 3.417 -0.350 C8 FOH 8 FOH C9 C9 C 0 1 N N N 38.691 33.714 27.038 0.606 1.955 -0.094 C9 FOH 9 FOH C10 C10 C 0 1 N N N 38.689 34.676 28.233 1.237 0.628 0.242 C10 FOH 10 FOH C11 C11 C 0 1 N N N 37.415 35.570 28.388 1.968 0.085 -0.987 C11 FOH 11 FOH C12 C12 C 0 1 N N N 37.488 36.953 27.697 2.598 -1.242 -0.651 C12 FOH 12 FOH C13 C13 C 0 1 N N N 38.425 38.023 28.253 1.798 -2.512 -0.784 C13 FOH 13 FOH C14 C14 C 0 1 N N N 36.753 37.265 26.608 3.842 -1.291 -0.244 C14 FOH 14 FOH C15 C15 C 0 1 N N N 35.756 36.372 25.878 4.601 -0.016 0.019 C15 FOH 15 FOH O1 O1 O 0 1 N N N 34.462 36.701 26.365 5.287 -0.119 1.268 O1 FOH 16 FOH H1 H1 H 0 1 N N N 40.573 39.621 23.198 -5.887 -0.477 -0.984 H1 FOH 17 FOH H2 H2 H 0 1 N N N 42.178 39.674 24.004 -4.776 0.850 -0.569 H2 FOH 18 FOH H3 H3 H 0 1 N N N 42.067 39.338 22.242 -4.322 -0.333 -1.819 H3 FOH 19 FOH H4 H4 H 0 1 N N N 42.603 35.890 23.781 -4.945 -3.055 0.336 H4 FOH 20 FOH H5 H5 H 0 1 N N N 43.325 37.036 22.602 -4.624 -2.261 1.896 H5 FOH 21 FOH H6 H6 H 0 1 N N N 43.435 37.372 24.363 -6.053 -1.800 0.940 H6 FOH 22 FOH H7 H7 H 0 1 N N N 39.423 37.787 23.615 -2.476 -1.518 1.242 H7 FOH 23 FOH H8 H8 H 0 1 N N N 39.099 35.377 23.429 -1.341 -0.318 -0.808 H8 FOH 24 FOH H9 H9 H 0 1 N N N 40.862 35.081 23.604 -2.772 0.739 -0.874 H9 FOH 25 FOH H10 H10 H 0 1 N N N 40.791 35.365 25.958 -2.268 1.564 1.409 H10 FOH 26 FOH H11 H11 H 0 1 N N N 39.156 36.108 25.903 -0.837 0.508 1.476 H11 FOH 27 FOH H12 H12 H 0 1 N N N 38.623 31.997 25.144 -1.280 4.163 0.443 H12 FOH 28 FOH H13 H13 H 0 1 N N N 38.509 33.266 23.877 -0.819 3.790 -1.236 H13 FOH 29 FOH H14 H14 H 0 1 N N N 40.116 32.646 24.385 -2.377 3.217 -0.592 H14 FOH 30 FOH H15 H15 H 0 1 N N N 38.264 32.735 27.197 1.209 2.750 -0.506 H15 FOH 31 FOH H16 H16 H 0 1 N N N 38.793 34.076 29.149 1.947 0.760 1.059 H16 FOH 32 FOH H17 H17 H 0 1 N N N 39.558 35.343 28.131 0.462 -0.076 0.545 H17 FOH 33 FOH H18 H18 H 0 1 N N N 37.245 35.736 29.462 1.258 -0.046 -1.804 H18 FOH 34 FOH H19 H19 H 0 1 N N N 36.562 35.022 27.962 2.743 0.789 -1.290 H19 FOH 35 FOH H20 H20 H 0 1 N N N 38.953 37.627 29.133 1.919 -2.915 -1.790 H20 FOH 36 FOH H21 H21 H 0 1 N N N 39.157 38.305 27.482 2.150 -3.241 -0.055 H21 FOH 37 FOH H22 H22 H 0 1 N N N 37.840 38.908 28.544 0.744 -2.297 -0.604 H22 FOH 38 FOH H23 H23 H 0 1 N N N 36.887 38.260 26.209 4.325 -2.247 -0.097 H23 FOH 39 FOH H24 H24 H 0 1 N N N 35.978 35.314 26.082 5.324 0.148 -0.780 H24 FOH 40 FOH H25 H25 H 0 1 N N N 35.809 36.555 24.795 3.903 0.821 0.055 H25 FOH 41 FOH H26 H26 H 0 1 N N N 33.813 36.161 25.930 5.797 0.669 1.502 H26 FOH 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 FOH C1 C2 SING N N 1 FOH C2 C3 SING N N 2 FOH C2 C4 DOUB N N 3 FOH C4 C5 SING N N 4 FOH C5 C6 SING N N 5 FOH C8 C7 SING N N 6 FOH C6 C7 SING N N 7 FOH C7 C9 DOUB N Z 8 FOH C15 O1 SING N N 9 FOH C15 C14 SING N N 10 FOH C14 C12 DOUB N Z 11 FOH C9 C10 SING N N 12 FOH C12 C13 SING N N 13 FOH C12 C11 SING N N 14 FOH C10 C11 SING N N 15 FOH C1 H1 SING N N 16 FOH C1 H2 SING N N 17 FOH C1 H3 SING N N 18 FOH C3 H4 SING N N 19 FOH C3 H5 SING N N 20 FOH C3 H6 SING N N 21 FOH C4 H7 SING N N 22 FOH C5 H8 SING N N 23 FOH C5 H9 SING N N 24 FOH C6 H10 SING N N 25 FOH C6 H11 SING N N 26 FOH C8 H12 SING N N 27 FOH C8 H13 SING N N 28 FOH C8 H14 SING N N 29 FOH C9 H15 SING N N 30 FOH C10 H16 SING N N 31 FOH C10 H17 SING N N 32 FOH C11 H18 SING N N 33 FOH C11 H19 SING N N 34 FOH C13 H20 SING N N 35 FOH C13 H21 SING N N 36 FOH C13 H22 SING N N 37 FOH C14 H23 SING N N 38 FOH C15 H24 SING N N 39 FOH C15 H25 SING N N 40 FOH 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 FOH SMILES ACDLabs 12.01 "C/C(C)=C/CC\C(=C/CCC(C)=[C@H]CO)C" FOH 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-" FOH InChIKey InChI 1.03 CRDAMVZIKSXKFV-FBXUGWQNSA-N FOH SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC\C(C)=C/CC\C(C)=C/CO" FOH SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCCC(C)=CCO" FOH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCC/C(=C\CC/C(=C\CO)/C)/C)C" FOH 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 FOH "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" FOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{Z},6~{Z})-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 FOH "Create component" 1999-12-08 RCSB FOH "Modify descriptor" 2011-06-04 RCSB FOH "Modify name" 2019-02-08 RCSB FOH "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FOH _pdbx_chem_comp_synonyms.name "cis,cis-Farnesol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##