data_64Z # _chem_comp.id 64Z _chem_comp.name Geraniol _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-26 _chem_comp.pdbx_modified_date 2016-04-22 _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 64Z _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 5HSS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 64Z C1 C1 C 0 1 N N N 74.077 85.067 91.582 3.155 0.334 0.047 C1 64Z 1 64Z C2 C2 C 0 1 N N N 73.338 85.487 92.612 2.356 -0.703 0.099 C2 64Z 2 64Z C3 C3 C 0 1 N N N 72.592 84.501 93.468 0.913 -0.523 0.496 C3 64Z 3 64Z C4 C4 C 0 1 N N N 71.276 85.187 93.724 0.008 -1.023 -0.631 C4 64Z 4 64Z C5 C5 C 0 1 N N N 70.337 84.239 94.409 -1.435 -0.844 -0.234 C5 64Z 5 64Z C6 C6 C 0 1 N N N 69.539 84.695 95.386 -2.088 0.228 -0.608 C6 64Z 6 64Z C7 C7 C 0 1 N N N 68.584 83.740 96.069 -3.531 0.408 -0.211 C7 64Z 7 64Z C8 C8 C 0 1 N N N 70.297 82.787 94.001 -2.126 -1.897 0.593 C8 64Z 8 64Z C9 C9 C 0 1 N N N 74.785 86.112 90.761 2.604 1.721 0.253 C9 64Z 9 64Z O O1 O 0 1 N N N 67.422 83.568 95.279 -3.735 1.745 0.251 O 64Z 10 64Z C C10 C 0 1 N N N 74.205 83.593 91.260 4.627 0.138 -0.212 C 64Z 11 64Z H1 H1 H 0 1 N N N 73.276 86.543 92.832 2.731 -1.686 -0.143 H1 64Z 12 64Z H2 H2 H 0 1 N N N 72.443 83.550 92.935 0.712 -1.093 1.403 H2 64Z 13 64Z H3 H3 H 0 1 N N N 73.128 84.313 94.410 0.716 0.533 0.679 H3 64Z 14 64Z H4 H4 H 0 1 N N N 71.440 86.066 94.365 0.209 -0.454 -1.539 H4 64Z 15 64Z H5 H5 H 0 1 N N N 70.838 85.508 92.767 0.205 -2.080 -0.814 H5 64Z 16 64Z H6 H6 H 0 1 N N N 69.578 85.733 95.682 -1.593 0.983 -1.201 H6 64Z 17 64Z H7 H7 H 0 1 N N N 68.300 84.149 97.050 -4.171 0.221 -1.073 H7 64Z 18 64Z H8 H8 H 0 1 N N N 69.078 82.767 96.206 -3.779 -0.294 0.585 H8 64Z 19 64Z H9 H9 H 0 1 N N N 69.553 82.254 94.611 -1.996 -1.671 1.651 H9 64Z 20 64Z H10 H10 H 0 1 N N N 70.021 82.712 92.939 -3.188 -1.909 0.352 H10 64Z 21 64Z H11 H11 H 0 1 N N N 71.288 82.336 94.155 -1.692 -2.873 0.374 H11 64Z 22 64Z H12 H12 H 0 1 N N N 74.558 87.111 91.163 2.556 1.939 1.320 H12 64Z 23 64Z H13 H13 H 0 1 N N N 75.870 85.938 90.803 3.254 2.447 -0.236 H13 64Z 24 64Z H14 H14 H 0 1 N N N 74.444 86.051 89.717 1.604 1.782 -0.175 H14 64Z 25 64Z H15 H15 H 0 1 N N N 66.828 82.968 95.715 -4.643 1.932 0.525 H15 64Z 26 64Z H16 H16 H 0 1 N N N 73.612 83.007 91.978 4.837 -0.925 -0.329 H16 64Z 27 64Z H17 H17 H 0 1 N N N 73.835 83.407 90.241 4.909 0.668 -1.122 H17 64Z 28 64Z H18 H18 H 0 1 N N N 75.261 83.294 91.327 5.199 0.531 0.629 H18 64Z 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 64Z C9 C1 SING N N 1 64Z C C1 SING N N 2 64Z C1 C2 DOUB N N 3 64Z C2 C3 SING N N 4 64Z C3 C4 SING N N 5 64Z C4 C5 SING N N 6 64Z C8 C5 SING N N 7 64Z C5 C6 DOUB N E 8 64Z O C7 SING N N 9 64Z C6 C7 SING N N 10 64Z C2 H1 SING N N 11 64Z C3 H2 SING N N 12 64Z C3 H3 SING N N 13 64Z C4 H4 SING N N 14 64Z C4 H5 SING N N 15 64Z C6 H6 SING N N 16 64Z C7 H7 SING N N 17 64Z C7 H8 SING N N 18 64Z C8 H9 SING N N 19 64Z C8 H10 SING N N 20 64Z C8 H11 SING N N 21 64Z C9 H12 SING N N 22 64Z C9 H13 SING N N 23 64Z C9 H14 SING N N 24 64Z O H15 SING N N 25 64Z C H16 SING N N 26 64Z C H17 SING N N 27 64Z C 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 64Z SMILES ACDLabs 12.01 "C(=C/CC\C(=C\CO)C)(\C)C" 64Z 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+" 64Z InChIKey InChI 1.03 GLZPCOQZEFWAFX-JXMROGBWSA-N 64Z SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC\C(C)=C\CO" 64Z SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCO" 64Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=CCC/C(=C/CO)/C)C" 64Z SMILES "OpenEye OEToolkits" 2.0.4 "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 64Z "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3,7-dimethylocta-2,6-dien-1-ol" 64Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{E})-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 64Z "Create component" 2016-01-26 EBI 64Z "Initial release" 2016-04-27 RCSB #