data_28U # _chem_comp.id 28U _chem_comp.name "(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-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-Nerolidol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-10 _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 222.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28U _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 4MC3 _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 28U C4 C4 C 0 1 N N N 13.889 40.321 14.090 4.254 0.321 -1.496 C4 28U 1 28U C5 C5 C 0 1 N N N 13.677 42.457 12.747 2.181 -0.463 -0.344 C5 28U 2 28U C6 C6 C 0 1 N N N 12.499 42.436 11.792 1.547 0.883 -0.700 C6 28U 3 28U C7 C7 C 0 1 N N N 11.682 43.651 11.459 0.055 0.717 -0.831 C7 28U 4 28U C8 C8 C 0 1 N N N 11.546 44.814 12.153 -0.751 1.419 -0.073 C8 28U 5 28U C10 C10 C 0 1 N N N 12.351 45.216 13.363 -0.188 2.291 1.020 C10 28U 6 28U C13 C13 C 0 1 N N N 10.089 45.775 15.581 -4.897 -0.867 0.032 C13 28U 7 28U C15 C15 C 0 1 N N N 11.006 45.364 16.717 -4.069 -2.121 -0.080 C15 28U 8 28U O16 O16 O 0 1 N N N 14.425 42.391 15.105 3.985 0.563 0.894 O16 28U 9 28U C3 C3 C 0 1 N N R 13.478 41.813 14.173 3.695 -0.295 -0.212 C3 28U 10 28U C2 C2 C 0 1 N N N 12.053 41.887 14.745 4.332 -1.642 0.017 C2 28U 11 28U C1 C1 C 0 1 N N N 11.473 43.094 14.974 5.022 -1.863 1.109 C1 28U 12 28U C9 C9 C 0 1 N N N 10.207 45.532 12.175 -2.240 1.355 -0.294 C9 28U 13 28U C11 C11 C 0 1 N N N 9.228 44.925 13.234 -2.851 0.316 0.648 C11 28U 14 28U C12 C12 C 0 1 N N N 9.590 44.841 14.726 -4.340 0.252 0.426 C12 28U 15 28U C14 C14 C 0 1 N N N 10.214 47.259 15.283 -6.364 -0.899 -0.309 C14 28U 16 28U H1 H1 H 0 1 N N N 13.759 39.849 15.075 3.794 1.295 -1.662 H1 28U 17 28U H2 H2 H 0 1 N N N 13.257 39.807 13.351 5.334 0.441 -1.401 H2 28U 18 28U H3 H3 H 0 1 N N N 14.943 40.248 13.785 4.034 -0.333 -2.339 H3 28U 19 28U H4 H4 H 0 1 N N N 14.505 41.923 12.258 1.770 -0.819 0.601 H4 28U 20 28U H5 H5 H 0 1 N N N 13.958 43.510 12.899 1.962 -1.187 -1.130 H5 28U 21 28U H6 H6 H 0 1 N N N 11.791 41.701 12.203 1.765 1.606 0.085 H6 28U 22 28U H7 H7 H 0 1 N N N 12.895 42.068 10.834 1.957 1.239 -1.646 H7 28U 23 28U H8 H8 H 0 1 N N N 11.122 43.594 10.537 -0.350 0.020 -1.549 H8 28U 24 28U H11 H11 H 0 1 N N N 12.022 46.206 13.711 0.096 3.258 0.605 H11 28U 25 28U H12 H12 H 0 1 N N N 12.201 44.478 14.165 -0.942 2.435 1.794 H12 28U 26 28U H13 H13 H 0 1 N N N 13.417 45.257 13.097 0.689 1.810 1.453 H13 28U 27 28U H15 H15 H 0 1 N N N 11.301 46.255 17.291 -3.575 -2.316 0.872 H15 28U 28 28U H16 H16 H 0 1 N N N 10.479 44.660 17.377 -4.715 -2.961 -0.333 H16 28U 29 28U H17 H17 H 0 1 N N N 11.904 44.879 16.306 -3.318 -1.992 -0.860 H17 28U 30 28U H18 H18 H 0 1 N N N 14.303 42.002 15.963 3.659 0.234 1.743 H18 28U 31 28U H19 H19 H 0 1 N N N 11.512 40.978 14.965 4.220 -2.425 -0.718 H19 28U 32 28U H20 H20 H 0 1 N N N 10.472 43.144 15.376 5.134 -1.080 1.845 H20 28U 33 28U H21 H21 H 0 1 N N N 12.013 44.003 14.754 5.478 -2.828 1.273 H21 28U 34 28U H22 H22 H 0 1 N N N 10.377 46.592 12.416 -2.679 2.332 -0.092 H22 28U 35 28U H23 H23 H 0 1 N N N 9.746 45.452 11.180 -2.442 1.073 -1.327 H23 28U 36 28U H24 H24 H 0 1 N N N 8.304 45.519 13.175 -2.411 -0.660 0.445 H24 28U 37 28U H25 H25 H 0 1 N N N 9.023 43.894 12.909 -2.649 0.599 1.681 H25 28U 38 28U H26 H26 H 0 1 N N N 9.419 43.873 15.173 -4.949 1.129 0.592 H26 28U 39 28U H28 H28 H 0 1 N N N 10.650 47.773 16.153 -6.940 -1.140 0.585 H28 28U 40 28U H29 H29 H 0 1 N N N 10.865 47.404 14.408 -6.671 0.076 -0.687 H29 28U 41 28U H30 H30 H 0 1 N N N 9.218 47.676 15.072 -6.543 -1.657 -1.072 H30 28U 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 28U C7 C6 SING N N 1 28U C7 C8 DOUB N E 2 28U C6 C5 SING N N 3 28U C8 C9 SING N N 4 28U C8 C10 SING N N 5 28U C9 C11 SING N N 6 28U C5 C3 SING N N 7 28U C11 C12 SING N N 8 28U C4 C3 SING N N 9 28U C3 C2 SING N N 10 28U C3 O16 SING N N 11 28U C12 C13 DOUB N N 12 28U C2 C1 DOUB N N 13 28U C14 C13 SING N N 14 28U C13 C15 SING N N 15 28U C4 H1 SING N N 16 28U C4 H2 SING N N 17 28U C4 H3 SING N N 18 28U C5 H4 SING N N 19 28U C5 H5 SING N N 20 28U C6 H6 SING N N 21 28U C6 H7 SING N N 22 28U C7 H8 SING N N 23 28U C10 H11 SING N N 24 28U C10 H12 SING N N 25 28U C10 H13 SING N N 26 28U C15 H15 SING N N 27 28U C15 H16 SING N N 28 28U C15 H17 SING N N 29 28U O16 H18 SING N N 30 28U C2 H19 SING N N 31 28U C1 H20 SING N N 32 28U C1 H21 SING N N 33 28U C9 H22 SING N N 34 28U C9 H23 SING N N 35 28U C11 H24 SING N N 36 28U C11 H25 SING N N 37 28U C12 H26 SING N N 38 28U C14 H28 SING N N 39 28U C14 H29 SING N N 40 28U C14 H30 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 28U SMILES ACDLabs 12.01 "OC(/C=C)(CC/C=C(/CC/C=C(\C)C)C)C" 28U InChI InChI 1.03 "InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1" 28U InChIKey InChI 1.03 FQTLCLSUCSAZDY-GOFCXVBSSA-N 28U SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCCC(/C)=C/CC[C@@](C)(O)C=C" 28U SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCC[C](C)(O)C=C" 28U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=CCCC(=CCC[C@](C)(C=C)O)C)C" 28U SMILES "OpenEye OEToolkits" 1.7.6 "CC(=CCCC(=CCCC(C)(C=C)O)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 28U "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol" 28U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-3,7,11-trimethyldodeca-1,6,10-trien-3-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 28U "Create component" 2013-09-10 RCSB 28U "Initial release" 2014-01-29 RCSB 28U "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 28U _pdbx_chem_comp_synonyms.name trans-Nerolidol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##