data_A1EBV
# 
_chem_comp.id                                    A1EBV 
_chem_comp.name                                  "(3~{S})-3,7-dimethyloct-6-enal" 
_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                         "(S)-(-)-Citronellal" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-10 
_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                     A1EBV 
_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        9JE5 
_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 
A1EBV C10 C1  C 0 1 N N N N N N 109.893 113.906 138.306 3.207  0.957  1.311  C10 A1EBV 1  
A1EBV C02 C2  C 0 1 N N S N N N 110.120 115.980 132.307 -1.425 -0.282 0.156  C02 A1EBV 2  
A1EBV C03 C3  C 0 1 N N N N N N 109.792 116.057 133.786 -0.104 -0.239 -0.614 C03 A1EBV 3  
A1EBV C04 C4  C 0 1 N N N N N N 110.200 114.731 134.489 1.050  -0.573 0.333  C04 A1EBV 4  
A1EBV C05 C5  C 0 1 N N N N N N 109.589 117.258 131.589 -2.564 0.173  -0.758 C05 A1EBV 5  
A1EBV C06 C6  C 0 1 N N N N N N 111.610 115.887 132.128 -1.692 -1.712 0.631  C06 A1EBV 6  
A1EBV C07 C7  C 0 1 N N N N N N 109.927 114.834 135.955 2.352  -0.530 -0.426 C07 A1EBV 7  
A1EBV C08 C8  C 0 1 N N N N N N 110.183 113.781 136.785 3.333  0.226  -0.001 C08 A1EBV 8  
A1EBV C09 C9  C 0 1 N N N N N N 108.877 116.866 130.338 -3.844 0.248  0.033  C09 A1EBV 9  
A1EBV C11 C10 C 0 1 N N N N N N 110.752 112.487 136.225 4.588  0.365  -0.823 C11 A1EBV 10 
A1EBV O01 O1  O 0 1 N N N N N N 109.469 116.834 129.298 -4.482 1.273  0.054  O01 A1EBV 11 
A1EBV H1  H1  H 0 1 N N N N N N 110.160 112.965 138.809 2.973  0.245  2.103  H1  A1EBV 12 
A1EBV H2  H2  H 0 1 N N N N N N 110.490 114.729 138.727 4.148  1.458  1.540  H2  A1EBV 13 
A1EBV H3  H3  H 0 1 N N N N N N 108.824 114.113 138.459 2.410  1.697  1.240  H3  A1EBV 14 
A1EBV H4  H4  H 0 1 N N N N N N 109.637 115.095 131.868 -1.365 0.382  1.019  H4  A1EBV 15 
A1EBV H5  H5  H 0 1 N N N N N N 110.343 116.894 134.239 -0.131 -0.967 -1.424 H5  A1EBV 16 
A1EBV H6  H6  H 0 1 N N N N N N 108.711 116.219 133.912 0.043  0.759  -1.028 H6  A1EBV 17 
A1EBV H7  H7  H 0 1 N N N N N N 109.618 113.899 134.066 1.078  0.156  1.143  H7  A1EBV 18 
A1EBV H8  H8  H 0 1 N N N N N N 111.273 114.547 134.329 0.904  -1.571 0.747  H8  A1EBV 19 
A1EBV H9  H9  H 0 1 N N N N N N 110.434 117.916 131.339 -2.331 1.156  -1.167 H9  A1EBV 20 
A1EBV H10 H10 H 0 1 N N N N N N 108.894 117.791 132.255 -2.682 -0.541 -1.574 H10 A1EBV 21 
A1EBV H11 H11 H 0 1 N N N N N N 111.985 114.985 132.634 -0.880 -2.036 1.282  H11 A1EBV 22 
A1EBV H12 H12 H 0 1 N N N N N N 111.848 115.831 131.055 -2.633 -1.743 1.179  H12 A1EBV 23 
A1EBV H13 H13 H 0 1 N N N N N N 112.088 116.777 132.563 -1.752 -2.376 -0.232 H13 A1EBV 24 
A1EBV H14 H14 H 0 1 N N N N N N 109.524 115.750 136.361 2.475  -1.123 -1.320 H14 A1EBV 25 
A1EBV H15 H15 H 0 1 N N N N N N 107.828 116.611 130.371 -4.192 -0.616 0.581  H15 A1EBV 26 
A1EBV H16 H16 H 0 1 N N N N N N 110.889 111.762 137.041 4.481  1.205  -1.510 H16 A1EBV 27 
A1EBV H17 H17 H 0 1 N N N N N N 110.057 112.073 135.480 5.438  0.541  -0.163 H17 A1EBV 28 
A1EBV H18 H18 H 0 1 N N N N N N 111.722 112.689 135.748 4.753  -0.550 -1.391 H18 A1EBV 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 
A1EBV O01 C09 DOUB N N 1  
A1EBV C09 C05 SING N N 2  
A1EBV C05 C02 SING N N 3  
A1EBV C06 C02 SING N N 4  
A1EBV C02 C03 SING N N 5  
A1EBV C03 C04 SING N N 6  
A1EBV C04 C07 SING N N 7  
A1EBV C07 C08 DOUB N N 8  
A1EBV C11 C08 SING N N 9  
A1EBV C08 C10 SING N N 10 
A1EBV C10 H1  SING N N 11 
A1EBV C10 H2  SING N N 12 
A1EBV C10 H3  SING N N 13 
A1EBV C02 H4  SING N N 14 
A1EBV C03 H5  SING N N 15 
A1EBV C03 H6  SING N N 16 
A1EBV C04 H7  SING N N 17 
A1EBV C04 H8  SING N N 18 
A1EBV C05 H9  SING N N 19 
A1EBV C05 H10 SING N N 20 
A1EBV C06 H11 SING N N 21 
A1EBV C06 H12 SING N N 22 
A1EBV C06 H13 SING N N 23 
A1EBV C07 H14 SING N N 24 
A1EBV C09 H15 SING N N 25 
A1EBV C11 H16 SING N N 26 
A1EBV C11 H17 SING N N 27 
A1EBV C11 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 
A1EBV InChI            InChI                1.06  "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1" 
A1EBV InChIKey         InChI                1.06  NEHNMFOYXAPHSD-JTQLQIEISA-N                                                   
A1EBV SMILES_CANONICAL CACTVS               3.385 "C[C@@H](CCC=C(C)C)CC=O"                                                      
A1EBV SMILES           CACTVS               3.385 "C[CH](CCC=C(C)C)CC=O"                                                        
A1EBV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CCC=C(C)C)CC=O"                                                      
A1EBV SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CCC=C(C)C)CC=O"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1EBV 
_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~{S})-3,7-dimethyloct-6-enal" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EBV "Create component" 2024-09-10 PDBC 
A1EBV "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EBV 
_pdbx_chem_comp_synonyms.name         "(S)-(-)-Citronellal" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
