data_A1EBL
# 
_chem_comp.id                                    A1EBL 
_chem_comp.name                                  "(3~{R})-3,7-dimethylocta-1,6-dien-3-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                         "Linalool, (-)-" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-06 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                     A1EBL 
_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        9JEF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EBL C10 C1  C 0 1 N N N N N N 182.859 150.987 150.850 -2.842 1.442  -0.387 C10 A1EBL 1  
A1EBL C02 C2  C 0 1 N N R N N N 182.768 151.559 156.162 1.791  -0.128 -0.203 C02 A1EBL 2  
A1EBL C03 C3  C 0 1 N N N N N N 182.743 150.465 155.084 0.472  -0.588 0.420  C03 A1EBL 3  
A1EBL C04 C4  C 0 1 N N N N N N 182.304 151.044 153.711 -0.671 -0.344 -0.568 C04 A1EBL 4  
A1EBL C05 C5  C 0 1 N N N N N N 183.359 152.853 155.601 1.990  -0.825 -1.550 C05 A1EBL 5  
A1EBL C06 C6  C 0 1 N N N N N N 183.625 151.084 157.339 2.931  -0.479 0.718  C06 A1EBL 6  
A1EBL C07 C7  C 0 1 N N N N N N 181.762 149.898 152.822 -1.970 -0.797 0.045  C07 A1EBL 7  
A1EBL C08 C8  C 0 1 N N N N N N 182.015 149.873 151.508 -2.980 0.033  0.130  C08 A1EBL 8  
A1EBL C09 C9  C 0 1 N N N N N N 181.461 148.720 150.647 -4.280 -0.420 0.743  C09 A1EBL 9  
A1EBL C11 C10 C 0 1 N N N N N N 183.745 152.031 158.265 3.701  0.466  1.197  C11 A1EBL 10 
A1EBL O01 O1  O 0 1 N N N N N N 181.451 151.801 156.611 1.757  1.287  -0.400 O01 A1EBL 11 
A1EBL H1  H1  H 0 1 N N N N N N 183.164 151.717 151.615 -2.609 1.418  -1.451 H1  A1EBL 12 
A1EBL H2  H2  H 0 1 N N N N N N 183.754 150.544 150.388 -3.777 1.980  -0.231 H2  A1EBL 13 
A1EBL H3  H3  H 0 1 N N N N N N 182.260 151.493 150.078 -2.039 1.948  0.149  H3  A1EBL 14 
A1EBL H4  H4  H 0 1 N N N N N N 182.035 149.679 155.386 0.531  -1.651 0.652  H4  A1EBL 15 
A1EBL H5  H5  H 0 1 N N N N N N 183.750 150.033 154.987 0.287  -0.026 1.335  H5  A1EBL 16 
A1EBL H6  H6  H 0 1 N N N N N N 183.167 151.515 153.218 -0.730 0.719  -0.800 H6  A1EBL 17 
A1EBL H7  H7  H 0 1 N N N N N N 181.515 151.795 153.864 -0.486 -0.906 -1.484 H7  A1EBL 18 
A1EBL H8  H8  H 0 1 N N N N N N 183.368 153.623 156.386 2.930  -0.497 -1.994 H8  A1EBL 19 
A1EBL H9  H9  H 0 1 N N N N N N 184.387 152.667 155.257 2.016  -1.904 -1.400 H9  A1EBL 20 
A1EBL H10 H10 H 0 1 N N N N N N 182.747 153.199 154.755 1.166  -0.571 -2.216 H10 A1EBL 21 
A1EBL H11 H11 H 0 1 N N N N N N 184.075 150.105 157.408 3.113  -1.510 0.982  H11 A1EBL 22 
A1EBL H13 H13 H 0 1 N N N N N N 181.173 149.110 153.267 -2.070 -1.807 0.416  H13 A1EBL 23 
A1EBL H14 H14 H 0 1 N N N N N N 180.890 148.028 151.283 -4.922 -0.836 -0.033 H14 A1EBL 24 
A1EBL H15 H15 H 0 1 N N N N N N 180.802 149.129 149.867 -4.080 -1.183 1.496  H15 A1EBL 25 
A1EBL H16 H16 H 0 1 N N N N N N 182.296 148.180 150.176 -4.777 0.430  1.210  H16 A1EBL 26 
A1EBL H17 H17 H 0 1 N N N N N N 184.323 151.843 159.158 3.519  1.497  0.933  H17 A1EBL 27 
A1EBL H18 H18 H 0 1 N N N N N N 183.265 152.988 158.124 4.518  0.213  1.857  H18 A1EBL 28 
A1EBL H20 H20 H 0 1 N N N N N N 181.463 152.477 157.278 1.633  1.795  0.414  H20 A1EBL 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 
A1EBL C09 C08 SING N N 1  
A1EBL C10 C08 SING N N 2  
A1EBL C08 C07 DOUB N N 3  
A1EBL C07 C04 SING N N 4  
A1EBL C04 C03 SING N N 5  
A1EBL C03 C02 SING N N 6  
A1EBL C05 C02 SING N N 7  
A1EBL C02 O01 SING N N 8  
A1EBL C02 C06 SING N N 9  
A1EBL C06 C11 DOUB N N 10 
A1EBL C10 H1  SING N N 11 
A1EBL C10 H2  SING N N 12 
A1EBL C10 H3  SING N N 13 
A1EBL C03 H4  SING N N 14 
A1EBL C03 H5  SING N N 15 
A1EBL C04 H6  SING N N 16 
A1EBL C04 H7  SING N N 17 
A1EBL C05 H8  SING N N 18 
A1EBL C05 H9  SING N N 19 
A1EBL C05 H10 SING N N 20 
A1EBL C06 H11 SING N N 21 
A1EBL C07 H13 SING N N 22 
A1EBL C09 H14 SING N N 23 
A1EBL C09 H15 SING N N 24 
A1EBL C09 H16 SING N N 25 
A1EBL C11 H17 SING N N 26 
A1EBL C11 H18 SING N N 27 
A1EBL O01 H20 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 
A1EBL InChI            InChI                1.06  "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1" 
A1EBL InChIKey         InChI                1.06  CDOSHBSSFJOMGT-JTQLQIEISA-N                                                   
A1EBL SMILES_CANONICAL CACTVS               3.385 "CC(C)=CCC[C@@](C)(O)C=C"                                                     
A1EBL SMILES           CACTVS               3.385 "CC(C)=CCC[C](C)(O)C=C"                                                       
A1EBL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCC[C@](C)(C=C)O)C"                                                      
A1EBL SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=CCCC(C)(C=C)O)C"                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1EBL 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{R})-3,7-dimethylocta-1,6-dien-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 
A1EBL "Create component" 2024-09-06 PDBC 
A1EBL "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EBL 
_pdbx_chem_comp_synonyms.name         "Linalool, (-)-" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
