data_NZZ # _chem_comp.id NZZ _chem_comp.name "(2Z)-3,7-dimethylocta-2,6-dien-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H18 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms nerol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-27 _chem_comp.pdbx_modified_date 2021-03-01 _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 154.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZZ _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 6PH7 _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 NZZ CAA C1 C 0 1 N N N 8.437 51.366 33.134 3.098 0.780 1.124 CAA NZZ 1 NZZ CAB C2 C 0 1 N N N 7.522 50.161 33.335 2.960 -0.297 0.078 CAB NZZ 2 NZZ CAE C3 C 0 1 N N N 6.006 50.359 33.425 4.190 -0.882 -0.567 CAE NZZ 3 NZZ CAC C4 C 0 1 N N N 8.063 48.927 33.429 1.772 -0.724 -0.270 CAC NZZ 4 NZZ CAF C5 C 0 1 N N N 7.074 47.779 33.633 0.539 -0.057 0.284 CAF NZZ 5 NZZ CAG C6 C 0 1 N N N 7.811 46.608 34.281 -0.355 0.401 -0.870 CAG NZZ 6 NZZ CAH C7 C 0 1 N N N 6.834 45.459 34.531 -1.587 1.069 -0.316 CAH NZZ 7 NZZ CAD C8 C 0 1 N N N 5.631 45.675 35.443 -1.563 2.538 0.018 CAD NZZ 8 NZZ CAI C9 C 0 1 N N N 7.033 44.252 33.958 -2.680 0.372 -0.124 CAI NZZ 9 NZZ CAJ C10 C 0 1 N N N 8.270 44.141 33.067 -2.667 -1.121 -0.331 CAJ NZZ 10 NZZ OAK O1 O 0 1 N N N 8.254 42.889 32.378 -3.317 -1.760 0.770 OAK NZZ 11 NZZ H1 H1 H 0 1 N N N 9.484 51.030 33.094 4.153 0.939 1.345 H1 NZZ 12 NZZ H2 H2 H 0 1 N N N 8.178 51.870 32.191 2.661 1.706 0.751 H2 NZZ 13 NZZ H3 H3 H 0 1 N N N 8.309 52.067 33.972 2.579 0.473 2.032 H3 NZZ 14 NZZ H4 H4 H 0 1 N N N 5.516 49.385 33.569 4.530 -1.742 0.012 H4 NZZ 15 NZZ H5 H5 H 0 1 N N N 5.772 51.016 34.276 3.952 -1.199 -1.582 H5 NZZ 16 NZZ H6 H6 H 0 1 N N N 5.641 50.819 32.495 4.978 -0.130 -0.596 H6 NZZ 17 NZZ H7 H7 H 0 1 N N N 9.128 48.761 33.364 1.675 -1.554 -0.953 H7 NZZ 18 NZZ H8 H8 H 0 1 N N N 6.254 48.109 34.288 -0.007 -0.763 0.909 H8 NZZ 19 NZZ H9 H9 H 0 1 N N N 6.664 47.466 32.661 0.831 0.807 0.882 H9 NZZ 20 NZZ H10 H10 H 0 1 N N N 8.614 46.266 33.612 0.192 1.108 -1.494 H10 NZZ 21 NZZ H11 H11 H 0 1 N N N 8.245 46.934 35.238 -0.647 -0.462 -1.468 H11 NZZ 22 NZZ H12 H12 H 0 1 N N N 5.633 46.710 35.815 -1.866 3.114 -0.856 H12 NZZ 23 NZZ H13 H13 H 0 1 N N N 4.705 45.490 34.878 -2.251 2.736 0.840 H13 NZZ 24 NZZ H14 H14 H 0 1 N N N 5.687 44.980 36.294 -0.554 2.827 0.312 H14 NZZ 25 NZZ H15 H15 H 0 1 N N N 6.363 43.421 34.119 -3.590 0.867 0.181 H15 NZZ 26 NZZ H16 H16 H 0 1 N N N 9.176 44.205 33.688 -3.193 -1.365 -1.254 H16 NZZ 27 NZZ H17 H17 H 0 1 N N N 8.269 44.962 32.335 -1.636 -1.470 -0.397 H17 NZZ 28 NZZ H18 H18 H 0 1 N N N 9.023 42.822 31.825 -3.345 -2.724 0.704 H18 NZZ 29 # # 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 NZZ OAK CAJ SING N N 1 NZZ CAJ CAI SING N N 2 NZZ CAA CAB SING N N 3 NZZ CAB CAE SING N N 4 NZZ CAB CAC DOUB N N 5 NZZ CAC CAF SING N N 6 NZZ CAF CAG SING N N 7 NZZ CAI CAH DOUB N Z 8 NZZ CAG CAH SING N N 9 NZZ CAH CAD SING N N 10 NZZ CAA H1 SING N N 11 NZZ CAA H2 SING N N 12 NZZ CAA H3 SING N N 13 NZZ CAE H4 SING N N 14 NZZ CAE H5 SING N N 15 NZZ CAE H6 SING N N 16 NZZ CAC H7 SING N N 17 NZZ CAF H8 SING N N 18 NZZ CAF H9 SING N N 19 NZZ CAG H10 SING N N 20 NZZ CAG H11 SING N N 21 NZZ CAD H12 SING N N 22 NZZ CAD H13 SING N N 23 NZZ CAD H14 SING N N 24 NZZ CAI H15 SING N N 25 NZZ CAJ H16 SING N N 26 NZZ CAJ H17 SING N N 27 NZZ OAK H18 SING N N 28 # # 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 NZZ SMILES ACDLabs 12.01 "C/C(C)=C/CCC(C)=[C@H]CO" NZZ InChI InChI 1.03 "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-" NZZ InChIKey InChI 1.03 GLZPCOQZEFWAFX-YFHOEESVSA-N NZZ SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC\C(C)=C/CO" NZZ SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCO" NZZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCC/C(=C\CO)/C)C" NZZ SMILES "OpenEye OEToolkits" 2.0.7 "CC(=CCCC(=CCO)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 NZZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-3,7-dimethylocta-2,6-dien-1-ol" NZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{Z})-3,7-dimethylocta-2,6-dien-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 NZZ "Create component" 2019-06-27 RCSB NZZ "Initial release" 2020-07-01 RCSB NZZ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NZZ _pdbx_chem_comp_synonyms.name nerol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##