data_A1JKI
# 
_chem_comp.id                                    A1JKI 
_chem_comp.name                                  "3-(3-methylbut-2-enyl)-4-oxidanyl-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-16 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        206.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JKI 
_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        9RYG 
_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 
A1JKI O1  O1  O 0 1 N N N N N N 36.543 127.389 15.896 -4.183 -0.958 -0.515 O1  A1JKI 1  
A1JKI C13 C1  C 0 1 N N N N N N 36.782 126.986 14.693 -2.937 -1.213 -0.067 C13 A1JKI 2  
A1JKI C14 C2  C 0 1 Y N N N N N 36.438 127.861 13.477 -1.943 -0.126 0.003  C14 A1JKI 3  
A1JKI C15 C3  C 0 1 Y N N N N N 36.990 127.631 12.180 -0.649 -0.389 0.462  C15 A1JKI 4  
A1JKI C16 C4  C 0 1 Y N N N N N 36.642 128.451 11.073 0.278  0.627  0.521  C16 A1JKI 5  
A1JKI C17 C5  C 0 1 Y N N N N N 35.753 129.511 11.301 -0.071 1.913  0.125  C17 A1JKI 6  
A1JKI C18 C6  C 0 1 Y N N N N N 35.203 129.768 12.565 -1.357 2.179  -0.331 C18 A1JKI 7  
A1JKI C19 C7  C 0 1 Y N N N N N 35.546 128.937 13.644 -2.290 1.168  -0.394 C19 A1JKI 8  
A1JKI C20 C8  C 0 1 N N N N N N 37.193 128.317 9.637  1.674  0.345  1.015  C20 A1JKI 9  
A1JKI C21 C9  C 0 1 N N N N N N 37.570 126.957 9.095  2.603  0.195  -0.162 C21 A1JKI 10 
A1JKI C22 C10 C 0 1 N N N N N N 38.699 126.661 8.399  3.346  -0.878 -0.278 C22 A1JKI 11 
A1JKI C24 C11 C 0 1 N N N N N N 39.777 127.669 8.067  3.378  -1.896 0.833  C24 A1JKI 12 
A1JKI C25 C12 C 0 1 N N N N N N 38.883 125.241 7.942  4.169  -1.094 -1.522 C25 A1JKI 13 
A1JKI O2  O2  O 0 1 N N N N N N 37.303 125.852 14.482 -2.634 -2.337 0.279  O2  A1JKI 14 
A1JKI O3  O3  O 0 1 N N N N N N 35.416 130.320 10.262 0.846  2.912  0.185  O3  A1JKI 15 
A1JKI H1  H1  H 0 1 N N N N N N 36.815 126.721 16.514 -4.800 -1.702 -0.543 H1  A1JKI 16 
A1JKI H2  H2  H 0 1 N N N N N N 37.686 126.817 12.038 -0.377 -1.388 0.770  H2  A1JKI 17 
A1JKI H3  H3  H 0 1 N N N N N N 34.524 130.595 12.707 -1.624 3.180  -0.637 H3  A1JKI 18 
A1JKI H4  H4  H 0 1 N N N N N N 35.118 129.127 14.617 -3.287 1.375  -0.753 H4  A1JKI 19 
A1JKI H5  H5  H 0 1 N N N N N N 38.097 128.941 9.584  2.011  1.170  1.641  H5  A1JKI 20 
A1JKI H6  H6  H 0 1 N N N N N N 36.426 128.726 8.963  1.674  -0.577 1.597  H6  A1JKI 21 
A1JKI H7  H7  H 0 1 N N N N N N 36.879 126.147 9.278  2.656  0.972  -0.910 H7  A1JKI 22 
A1JKI H8  H8  H 0 1 N N N N N N 39.495 128.654 8.468  2.544  -2.588 0.715  H8  A1JKI 23 
A1JKI H9  H9  H 0 1 N N N N N N 40.729 127.349 8.516  4.316  -2.448 0.793  H9  A1JKI 24 
A1JKI H10 H10 H 0 1 N N N N N N 39.892 127.737 6.975  3.296  -1.388 1.794  H10 A1JKI 25 
A1JKI H11 H11 H 0 1 N N N N N N 38.019 124.638 8.259  5.154  -0.648 -1.388 H11 A1JKI 26 
A1JKI H12 H12 H 0 1 N N N N N N 38.964 125.216 6.845  4.276  -2.163 -1.706 H12 A1JKI 27 
A1JKI H13 H13 H 0 1 N N N N N N 39.801 124.829 8.387  3.672  -0.627 -2.372 H13 A1JKI 28 
A1JKI H14 H14 H 0 1 N N N N N N 34.811 130.988 10.563 1.367  3.016  -0.623 H14 A1JKI 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 
A1JKI C25 C22 SING N N 1  
A1JKI C24 C22 SING N N 2  
A1JKI C22 C21 DOUB N N 3  
A1JKI C21 C20 SING N N 4  
A1JKI C20 C16 SING N N 5  
A1JKI O3  C17 SING N N 6  
A1JKI C16 C17 DOUB Y N 7  
A1JKI C16 C15 SING Y N 8  
A1JKI C17 C18 SING Y N 9  
A1JKI C15 C14 DOUB Y N 10 
A1JKI C18 C19 DOUB Y N 11 
A1JKI C14 C19 SING Y N 12 
A1JKI C14 C13 SING N N 13 
A1JKI O2  C13 DOUB N N 14 
A1JKI C13 O1  SING N N 15 
A1JKI O1  H1  SING N N 16 
A1JKI C15 H2  SING N N 17 
A1JKI C18 H3  SING N N 18 
A1JKI C19 H4  SING N N 19 
A1JKI C20 H5  SING N N 20 
A1JKI C20 H6  SING N N 21 
A1JKI C21 H7  SING N N 22 
A1JKI C24 H8  SING N N 23 
A1JKI C24 H9  SING N N 24 
A1JKI C24 H10 SING N N 25 
A1JKI C25 H11 SING N N 26 
A1JKI C25 H12 SING N N 27 
A1JKI C25 H13 SING N N 28 
A1JKI O3  H14 SING N N 29 
# 
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 
A1JKI InChI            InChI                1.06  "InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)" 
A1JKI InChIKey         InChI                1.06  LBSJJNAMGVDGCU-UHFFFAOYSA-N                                                               
A1JKI SMILES_CANONICAL CACTVS               3.385 "CC(C)=CCc1cc(ccc1O)C(O)=O"                                                               
A1JKI SMILES           CACTVS               3.385 "CC(C)=CCc1cc(ccc1O)C(O)=O"                                                               
A1JKI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCc1cc(ccc1O)C(=O)O)C"                                                               
A1JKI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=CCc1cc(ccc1O)C(=O)O)C"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1JKI 
_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-(3-methylbut-2-enyl)-4-oxidanyl-benzoic 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 
A1JKI "Create component" 2025-07-16 PDBE 
A1JKI "Initial release"  2025-07-23 RCSB 
# 
