data_N1S # _chem_comp.id N1S _chem_comp.name "(2Z,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 "cis,trans-Farnesol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-29 _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 N1S _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 6DEW _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 N1S C1 C1 C 0 1 N N N 67.486 117.705 21.527 -4.147 -1.606 1.328 C1 N1S 1 N1S C2 C2 C 0 1 N N N 67.253 116.211 21.609 -4.938 -0.770 0.355 C2 N1S 2 N1S C3 C3 C 0 1 N N N 67.944 115.351 20.544 -6.360 -1.143 0.023 C3 N1S 3 N1S C4 C4 C 0 1 N N N 66.485 115.708 22.571 -4.389 0.280 -0.204 C4 N1S 4 N1S C5 C5 C 0 1 N N N 66.224 114.212 22.685 -2.967 0.653 0.128 C5 N1S 5 N1S C6 C6 C 0 1 N N N 64.725 113.931 22.864 -2.152 0.752 -1.163 C6 N1S 6 N1S C7 C7 C 0 1 N N N 64.493 113.395 24.270 -0.730 1.125 -0.832 C7 N1S 7 N1S C8 C8 C 0 1 N N N 63.607 114.203 25.212 -0.352 2.573 -0.653 C8 N1S 8 N1S C9 C9 C 0 1 N N N 65.056 112.265 24.653 0.179 0.190 -0.700 C9 N1S 9 N1S C10 C10 C 0 1 N N N 64.865 111.705 26.063 1.622 0.567 -0.488 C10 N1S 10 N1S C11 C11 C 0 1 N N N 63.809 110.610 26.028 2.140 -0.096 0.790 C11 N1S 11 N1S C12 C12 C 0 1 N N N 64.308 109.325 26.670 3.584 0.281 1.002 C12 N1S 12 N1S C13 C13 C 0 1 N N N 65.672 108.766 26.296 3.931 1.554 1.730 C13 N1S 13 N1S C14 C14 C 0 1 N N N 63.582 108.633 27.515 4.536 -0.499 0.554 C14 N1S 14 N1S C15 C15 C 0 1 N N N 62.173 108.996 27.961 4.194 -1.701 -0.287 C15 N1S 15 N1S O1 O1 O 0 1 N N N 62.322 110.102 28.786 5.055 -1.746 -1.426 O1 N1S 16 N1S H11 H1 H 0 1 N N N 66.941 118.207 22.340 -3.842 -0.988 2.173 H11 N1S 17 N1S H21 H2 H 0 1 N N N 68.562 117.914 21.623 -4.765 -2.430 1.686 H21 N1S 18 N1S H31 H3 H 0 1 N N N 67.125 118.080 20.558 -3.263 -2.004 0.831 H31 N1S 19 N1S H13 H4 H 0 1 N N N 67.698 114.292 20.711 -7.037 -0.646 0.718 H13 N1S 20 N1S H33 H5 H 0 1 N N N 67.597 115.655 19.545 -6.590 -0.829 -0.995 H33 N1S 21 N1S H23 H6 H 0 1 N N N 69.033 115.489 20.611 -6.482 -2.223 0.107 H23 N1S 22 N1S H4 H7 H 0 1 N N N 66.035 116.377 23.289 -4.956 0.879 -0.901 H4 N1S 23 N1S H25 H8 H 0 1 N N N 66.577 113.714 21.770 -2.953 1.614 0.641 H25 N1S 24 N1S H15 H9 H 0 1 N N N 66.771 113.816 23.553 -2.532 -0.110 0.774 H15 N1S 25 N1S H16 H10 H 0 1 N N N 64.155 114.861 22.724 -2.165 -0.209 -1.676 H16 N1S 26 N1S H26 H11 H 0 1 N N N 64.397 113.185 22.125 -2.586 1.515 -1.809 H26 N1S 27 N1S H28 H12 H 0 1 N N N 63.537 113.689 26.182 -1.247 3.192 -0.715 H28 N1S 28 N1S H38 H13 H 0 1 N N N 64.042 115.203 25.357 0.116 2.708 0.322 H38 N1S 29 N1S H18 H14 H 0 1 N N N 62.602 114.301 24.776 0.347 2.866 -1.436 H18 N1S 30 N1S H9 H15 H 0 1 N N N 65.669 111.720 23.951 -0.107 -0.851 -0.743 H9 N1S 31 N1S H101 H16 H 0 0 N N N 65.816 111.287 26.425 2.215 0.228 -1.338 H101 N1S 32 N1S H102 H17 H 0 0 N N N 64.538 112.510 26.737 1.705 1.650 -0.395 H102 N1S 33 N1S H111 H18 H 0 0 N N N 62.918 110.957 26.571 1.548 0.242 1.641 H111 N1S 34 N1S H112 H19 H 0 0 N N N 63.543 110.405 24.981 2.057 -1.179 0.697 H112 N1S 35 N1S H133 H20 H 0 0 N N N 65.856 107.839 26.859 4.017 1.351 2.797 H133 N1S 36 N1S H132 H21 H 0 0 N N N 65.697 108.551 25.218 4.880 1.939 1.356 H132 N1S 37 N1S H131 H22 H 0 0 N N N 66.450 109.504 26.540 3.148 2.293 1.563 H131 N1S 38 N1S H14 H23 H 0 1 N N N 64.018 107.735 27.927 5.568 -0.280 0.788 H14 N1S 39 N1S H151 H24 H 0 0 N N N 61.546 109.245 27.092 4.324 -2.607 0.303 H151 N1S 40 N1S H152 H25 H 0 0 N N N 61.717 108.162 28.514 3.157 -1.629 -0.618 H152 N1S 41 N1S HO1 H26 H 0 1 N N N 61.470 110.380 29.100 4.891 -2.496 -2.014 HO1 N1S 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 N1S C3 C2 SING N N 1 N1S C1 C2 SING N N 2 N1S C2 C4 DOUB N N 3 N1S C4 C5 SING N N 4 N1S C5 C6 SING N N 5 N1S C6 C7 SING N N 6 N1S C7 C9 DOUB N E 7 N1S C7 C8 SING N N 8 N1S C9 C10 SING N N 9 N1S C11 C10 SING N N 10 N1S C11 C12 SING N N 11 N1S C13 C12 SING N N 12 N1S C12 C14 DOUB N Z 13 N1S C14 C15 SING N N 14 N1S C15 O1 SING N N 15 N1S C1 H11 SING N N 16 N1S C1 H21 SING N N 17 N1S C1 H31 SING N N 18 N1S C3 H13 SING N N 19 N1S C3 H33 SING N N 20 N1S C3 H23 SING N N 21 N1S C4 H4 SING N N 22 N1S C5 H25 SING N N 23 N1S C5 H15 SING N N 24 N1S C6 H16 SING N N 25 N1S C6 H26 SING N N 26 N1S C8 H28 SING N N 27 N1S C8 H38 SING N N 28 N1S C8 H18 SING N N 29 N1S C9 H9 SING N N 30 N1S C10 H101 SING N N 31 N1S C10 H102 SING N N 32 N1S C11 H111 SING N N 33 N1S C11 H112 SING N N 34 N1S C13 H133 SING N N 35 N1S C13 H132 SING N N 36 N1S C13 H131 SING N N 37 N1S C14 H14 SING N N 38 N1S C15 H151 SING N N 39 N1S C15 H152 SING N N 40 N1S O1 HO1 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 N1S SMILES ACDLabs 12.01 "C\C(=C\CC\C(=C\CC\C(=C/CO)C)C)C" N1S 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-" N1S InChIKey InChI 1.03 CRDAMVZIKSXKFV-PVMFERMNSA-N N1S SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC\C(C)=C\CC\C(C)=C/CO" N1S SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCCC(C)=CCO" N1S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCC/C(=C/CC/C(=C\CO)/C)/C)C" N1S 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 N1S "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" N1S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{Z},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 N1S "Create component" 2019-04-29 RCSB N1S "Initial release" 2019-05-08 RCSB N1S "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id N1S _pdbx_chem_comp_synonyms.name "cis,trans-Farnesol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##