data_A1JHJ
# 
_chem_comp.id                                    A1JHJ 
_chem_comp.name                                  "(~{E})-dodec-4-enoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-18 
_chem_comp.pdbx_modified_date                    2026-06-19 
_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                        198.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JHJ 
_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        9RJD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JHJ C1  C1  C 0 1 N N N N N N -12.166 11.642 25.815 5.251  0.717  -0.040 C1  A1JHJ 1  
A1JHJ C10 C2  C 0 1 N N N N N N -16.038 3.523  31.116 -5.208 0.080  0.215  C10 A1JHJ 2  
A1JHJ C11 C3  C 0 1 N N N N N N -17.280 3.519  31.994 -6.180 1.098  -0.384 C11 A1JHJ 3  
A1JHJ C12 C4  C 0 1 N N N N N N -17.360 4.652  32.992 -7.581 0.861  0.185  C12 A1JHJ 4  
A1JHJ C2  C5  C 0 1 N N N N N N -13.196 10.552 26.050 3.871  0.484  0.521  C2  A1JHJ 5  
A1JHJ C3  C6  C 0 1 N N N N N N -14.613 11.003 26.416 3.309  -0.825 -0.037 C3  A1JHJ 6  
A1JHJ C4  C7  C 0 1 N N N N N N -15.204 10.243 27.553 1.929  -1.058 0.524  C4  A1JHJ 7  
A1JHJ C5  C8  C 0 1 N N N N N N -15.315 8.931  27.694 0.917  -1.250 -0.285 C5  A1JHJ 8  
A1JHJ C6  C9  C 0 1 N N N N N N -15.900 8.208  28.875 -0.462 -1.483 0.275  C6  A1JHJ 9  
A1JHJ C7  C10 C 0 1 N N N N N N -15.743 6.689  28.786 -1.435 -0.465 -0.324 C7  A1JHJ 10 
A1JHJ C8  C11 C 0 1 N N N N N N -16.083 5.926  30.054 -2.835 -0.702 0.245  C8  A1JHJ 11 
A1JHJ C9  C12 C 0 1 N N N N N N -15.998 4.415  29.881 -3.807 0.316  -0.354 C9  A1JHJ 12 
A1JHJ O1  O1  O 0 1 N N N N N N -12.479 12.696 25.220 5.732  -0.079 -0.810 O1  A1JHJ 13 
A1JHJ O2  O2  O 0 1 N N N N N N -11.004 11.423 26.183 5.942  1.812  0.313  O2  A1JHJ 14 
A1JHJ H1  H1  H 0 1 N N N N N N -15.887 2.490  30.770 -5.184 0.194  1.299  H1  A1JHJ 15 
A1JHJ H2  H2  H 0 1 N N N N N N -15.195 3.823  31.755 -5.537 -0.929 -0.036 H2  A1JHJ 16 
A1JHJ H3  H3  H 0 1 N N N N N N -18.161 3.578  31.339 -5.852 2.106  -0.132 H3  A1JHJ 17 
A1JHJ H4  H4  H 0 1 N N N N N N -17.301 2.571  32.551 -6.205 0.983  -1.468 H4  A1JHJ 18 
A1JHJ H5  H5  H 0 1 N N N N N N -18.288 4.562  33.576 -7.910 -0.147 -0.066 H5  A1JHJ 19 
A1JHJ H6  H6  H 0 1 N N N N N N -16.495 4.605  33.670 -7.557 0.976  1.269  H6  A1JHJ 20 
A1JHJ H7  H7  H 0 1 N N N N N N -17.355 5.613  32.457 -8.274 1.586  -0.242 H7  A1JHJ 21 
A1JHJ H8  H8  H 0 1 N N N N N N -13.265 9.956  25.128 3.926  0.423  1.608  H8  A1JHJ 22 
A1JHJ H9  H9  H 0 1 N N N N N N -12.827 9.918  26.870 3.219  1.310  0.236  H9  A1JHJ 23 
A1JHJ H10 H10 H 0 1 N N N N N N -14.580 12.068 26.689 3.253  -0.763 -1.123 H10 A1JHJ 24 
A1JHJ H11 H11 H 0 1 N N N N N N -15.259 10.870 25.536 3.961  -1.651 0.248  H11 A1JHJ 25 
A1JHJ H12 H12 H 0 1 N N N N N N -15.592 10.838 28.366 1.775  -1.066 1.593  H12 A1JHJ 26 
A1JHJ H13 H13 H 0 1 N N N N N N -14.950 8.321  26.881 1.072  -1.242 -1.354 H13 A1JHJ 27 
A1JHJ H14 H14 H 0 1 N N N N N N -15.394 8.560  29.786 -0.791 -2.492 0.023  H14 A1JHJ 28 
A1JHJ H15 H15 H 0 1 N N N N N N -16.972 8.446  28.935 -0.438 -1.369 1.359  H15 A1JHJ 29 
A1JHJ H16 H16 H 0 1 N N N N N N -16.402 6.326  27.984 -1.106 0.543  -0.072 H16 A1JHJ 30 
A1JHJ H17 H17 H 0 1 N N N N N N -14.696 6.470  28.528 -1.459 -0.580 -1.408 H17 A1JHJ 31 
A1JHJ H18 H18 H 0 1 N N N N N N -15.380 6.228  30.844 -3.164 -1.710 -0.007 H18 A1JHJ 32 
A1JHJ H19 H19 H 0 1 N N N N N N -17.108 6.187  30.356 -2.811 -0.587 1.329  H19 A1JHJ 33 
A1JHJ H20 H20 H 0 1 N N N N N N -16.842 4.117  29.241 -3.832 0.202  -1.438 H20 A1JHJ 34 
A1JHJ H21 H21 H 0 1 N N N N N N -15.051 4.203  29.362 -3.479 1.324  -0.102 H21 A1JHJ 35 
A1JHJ H22 H22 H 0 1 N N N N N N -10.451 12.156 25.941 6.823  1.918  -0.073 H22 A1JHJ 36 
# 
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 
A1JHJ O1  C1  DOUB N N 1  
A1JHJ C1  C2  SING N N 2  
A1JHJ C1  O2  SING N N 3  
A1JHJ C2  C3  SING N N 4  
A1JHJ C3  C4  SING N N 5  
A1JHJ C4  C5  DOUB N E 6  
A1JHJ C5  C6  SING N N 7  
A1JHJ C7  C6  SING N N 8  
A1JHJ C7  C8  SING N N 9  
A1JHJ C9  C8  SING N N 10 
A1JHJ C9  C10 SING N N 11 
A1JHJ C10 C11 SING N N 12 
A1JHJ C11 C12 SING N N 13 
A1JHJ C10 H1  SING N N 14 
A1JHJ C10 H2  SING N N 15 
A1JHJ C11 H3  SING N N 16 
A1JHJ C11 H4  SING N N 17 
A1JHJ C12 H5  SING N N 18 
A1JHJ C12 H6  SING N N 19 
A1JHJ C12 H7  SING N N 20 
A1JHJ C2  H8  SING N N 21 
A1JHJ C2  H9  SING N N 22 
A1JHJ C3  H10 SING N N 23 
A1JHJ C3  H11 SING N N 24 
A1JHJ C4  H12 SING N N 25 
A1JHJ C5  H13 SING N N 26 
A1JHJ C6  H14 SING N N 27 
A1JHJ C6  H15 SING N N 28 
A1JHJ C7  H16 SING N N 29 
A1JHJ C7  H17 SING N N 30 
A1JHJ C8  H18 SING N N 31 
A1JHJ C8  H19 SING N N 32 
A1JHJ C9  H20 SING N N 33 
A1JHJ C9  H21 SING N N 34 
A1JHJ O2  H22 SING N N 35 
# 
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 
A1JHJ InChI            InChI                1.06  "InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-9H,2-7,10-11H2,1H3,(H,13,14)/b9-8+" 
A1JHJ InChIKey         InChI                1.06  GCORITRBZMICMI-CMDGGOBGSA-N                                                                 
A1JHJ SMILES_CANONICAL CACTVS               3.385 "CCCCCCC/C=C/CCC(O)=O"                                                                      
A1JHJ SMILES           CACTVS               3.385 "CCCCCCCC=CCCC(O)=O"                                                                        
A1JHJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCC/C=C/CCC(=O)O"                                                                      
A1JHJ SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCC=CCCC(=O)O"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1JHJ 
_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        "(~{E})-dodec-4-enoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JHJ "Create component" 2025-06-18 PDBE 
A1JHJ "Initial release"  2026-06-24 RCSB 
# 
