data_SOU
# 
_chem_comp.id                                    SOU 
_chem_comp.name                                  "[(2E)-3,7-dimethylocta-2,6-dienyl] ethanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H20 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-13 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        196.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SOU 
_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        8IZV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
SOU C4  C1  C 0 1 N N N N N N 133.740 159.008 135.460 -0.789 -0.511 -0.723 C4  SOU 1  
SOU C5  C2  C 0 1 N N N N N N 134.082 159.405 136.679 0.044  -1.357 -0.169 C5  SOU 2  
SOU C6  C3  C 0 1 N N N N N N 133.666 158.678 137.915 -0.465 -2.384 0.808  C6  SOU 3  
SOU C7  C4  C 0 1 N N N N N N 134.921 160.628 136.906 1.511  -1.302 -0.510 C7  SOU 4  
SOU C8  C5  C 0 1 N N N N N N 134.698 161.666 135.840 2.246  -0.459 0.534  C8  SOU 5  
SOU C10 C6  C 0 1 N N N N N N 136.378 162.894 134.393 4.311  0.753  0.056  C10 SOU 6  
SOU C1  C7  C 0 1 N N N N N N 131.107 156.330 132.651 -4.799 2.058  0.345  C1  SOU 7  
SOU O1  O1  O 0 1 N N N N N N 132.787 155.415 134.047 -4.812 -0.277 0.030  O1  SOU 8  
SOU C2  C8  C 0 1 N N N N N N 132.262 156.375 133.577 -4.147 0.732  0.048  C2  SOU 9  
SOU O2  O2  O 0 1 N N N N N N 132.662 157.614 133.815 -2.829 0.672  -0.197 O2  SOU 10 
SOU C3  C9  C 0 1 N N N N N N 132.638 158.042 135.186 -2.269 -0.639 -0.475 C3  SOU 11 
SOU C9  C10 C 0 1 N N N N N N 135.914 162.487 135.563 3.713  -0.405 0.193  C9  SOU 12 
SOU C11 C11 C 0 1 N N N N N N 135.498 163.154 133.217 3.533  2.030  0.239  C11 SOU 13 
SOU C12 C12 C 0 1 N N N N N N 137.831 163.132 134.140 5.779  0.807  -0.284 C12 SOU 14 
SOU H1  H1  H 0 1 N N N N N N 134.290 159.406 134.620 -0.413 0.281  -1.355 H1  SOU 15 
SOU H4  H4  H 0 1 N N N N N N 134.069 159.195 138.798 -1.138 -3.071 0.296  H4  SOU 16 
SOU H5  H5  H 0 1 N N N N N N 132.568 158.653 137.974 0.377  -2.941 1.221  H5  SOU 17 
SOU H6  H6  H 0 1 N N N N N N 134.055 157.649 137.884 -1.000 -1.884 1.615  H6  SOU 18 
SOU H7  H7  H 0 1 N N N N N N 135.982 160.337 136.903 1.921  -2.312 -0.515 H7  SOU 19 
SOU H8  H8  H 0 1 N N N N N N 134.662 161.061 137.884 1.639  -0.854 -1.495 H8  SOU 20 
SOU H9  H9  H 0 1 N N N N N N 133.889 162.336 136.167 1.837  0.551  0.539  H9  SOU 21 
SOU H10 H10 H 0 1 N N N N N N 134.400 161.157 134.912 2.118  -0.907 1.519  H10 SOU 22 
SOU H12 H12 H 0 1 N N N N N N 130.820 155.283 132.473 -4.046 2.847  0.317  H12 SOU 23 
SOU H13 H13 H 0 1 N N N N N N 130.259 156.872 133.096 -5.566 2.261  -0.402 H13 SOU 24 
SOU H14 H14 H 0 1 N N N N N N 131.384 156.802 131.697 -5.254 2.026  1.334  H14 SOU 25 
SOU H15 H15 H 0 1 N N N N N N 131.673 158.527 135.395 -2.751 -1.059 -1.358 H15 SOU 26 
SOU H16 H16 H 0 1 N N N N N N 132.757 157.165 135.839 -2.439 -1.295 0.379  H16 SOU 27 
SOU H17 H17 H 0 1 N N N N N N 136.488 162.787 136.428 4.271  -1.320 0.062  H17 SOU 28 
SOU H19 H19 H 0 1 N N N N N N 134.451 162.955 133.490 3.122  2.064  1.248  H19 SOU 29 
SOU H20 H20 H 0 1 N N N N N N 135.602 164.204 132.906 4.193  2.883  0.087  H20 SOU 30 
SOU H21 H21 H 0 1 N N N N N N 135.792 162.495 132.387 2.719  2.066  -0.486 H21 SOU 31 
SOU H22 H22 H 0 1 N N N N N N 138.403 162.917 135.055 5.900  0.822  -1.367 H22 SOU 32 
SOU H23 H23 H 0 1 N N N N N N 138.175 162.473 133.329 6.217  1.709  0.143  H23 SOU 33 
SOU H24 H24 H 0 1 N N N N N N 137.985 164.182 133.849 6.279  -0.070 0.126  H24 SOU 34 
# 
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 
SOU C1  C2  SING N N 1  
SOU C11 C10 SING N N 2  
SOU C2  O2  SING N N 3  
SOU C2  O1  DOUB N N 4  
SOU O2  C3  SING N N 5  
SOU C12 C10 SING N N 6  
SOU C10 C9  DOUB N N 7  
SOU C3  C4  SING N N 8  
SOU C4  C5  DOUB N E 9  
SOU C9  C8  SING N N 10 
SOU C8  C7  SING N N 11 
SOU C5  C7  SING N N 12 
SOU C5  C6  SING N N 13 
SOU C4  H1  SING N N 14 
SOU C6  H4  SING N N 15 
SOU C6  H5  SING N N 16 
SOU C6  H6  SING N N 17 
SOU C7  H7  SING N N 18 
SOU C7  H8  SING N N 19 
SOU C8  H9  SING N N 20 
SOU C8  H10 SING N N 21 
SOU C1  H12 SING N N 22 
SOU C1  H13 SING N N 23 
SOU C1  H14 SING N N 24 
SOU C3  H15 SING N N 25 
SOU C3  H16 SING N N 26 
SOU C9  H17 SING N N 27 
SOU C11 H19 SING N N 28 
SOU C11 H20 SING N N 29 
SOU C11 H21 SING N N 30 
SOU C12 H22 SING N N 31 
SOU C12 H23 SING N N 32 
SOU C12 H24 SING N N 33 
# 
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 
SOU InChI            InChI                1.06  "InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+" 
SOU InChIKey         InChI                1.06  HIGQPQRQIQDZMP-DHZHZOJOSA-N                                                      
SOU SMILES_CANONICAL CACTVS               3.385 "CC(=O)OC\C=C(/C)CCC=C(C)C"                                                      
SOU SMILES           CACTVS               3.385 "CC(=O)OCC=C(C)CCC=C(C)C"                                                        
SOU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCC/C(=C/COC(=O)C)/C)C"                                                     
SOU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=CCCC(=CCOC(=O)C)C)C"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           SOU 
_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        "[(2~{E})-3,7-dimethylocta-2,6-dienyl] ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SOU "Create component" 2023-04-13 PDBJ 
SOU "Initial release"  2024-06-19 RCSB 
# 
