data_A1JH8
# 
_chem_comp.id                                    A1JH8 
_chem_comp.name                                  "methyl 2-(2,4-dimethoxyphenyl)ethanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-25 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        210.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JH8 
_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        9RQ6 
_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 
A1JH8 C1   C1  C 0 1 N N N N N N 16.448 23.221 21.002 4.638  -0.758 0.953  C1   A1JH8 1  
A1JH8 C3   C2  C 0 1 N N N N N N 16.340 25.549 21.359 2.491  -0.498 -0.049 C3   A1JH8 2  
A1JH8 C5   C3  C 0 1 N N N N N N 16.880 26.711 22.153 1.577  -0.301 -1.231 C5   A1JH8 3  
A1JH8 C6   C4  C 0 1 Y N N N N N 15.836 27.427 22.981 0.147  -0.259 -0.759 C6   A1JH8 4  
A1JH8 C11  C5  C 0 1 N N N N N N 11.849 28.640 25.798 -4.504 -1.376 0.486  C11  A1JH8 5  
A1JH8 C12  C6  C 0 1 Y N N N N N 14.527 29.407 23.458 -1.713 0.970  0.134  C12  A1JH8 6  
A1JH8 C7   C7  C 0 1 Y N N N N N 15.037 26.721 23.875 -0.620 -1.408 -0.777 C7   A1JH8 7  
A1JH8 C13  C8  C 0 1 Y N N N N N 15.567 28.786 22.788 -0.398 0.933  -0.301 C13  A1JH8 8  
A1JH8 C15  C9  C 0 1 N N N N N N 16.110 30.794 21.674 -0.266 3.252  0.206  C15  A1JH8 9  
A1JH8 C8   C10 C 0 1 Y N N N N N 13.999 27.334 24.549 -1.932 -1.373 -0.345 C8   A1JH8 10 
A1JH8 C9   C11 C 0 1 Y N N N N N 13.746 28.677 24.338 -2.482 -0.183 0.109  C9   A1JH8 11 
A1JH8 O10  O1  O 0 1 N N N N N N 12.715 29.363 24.921 -3.773 -0.149 0.534  O10  A1JH8 12 
A1JH8 O14  O2  O 0 1 N N N N N N 16.415 29.445 21.947 0.359  2.062  -0.278 O14  A1JH8 13 
A1JH8 O2   O3  O 0 1 N N N N N N 16.899 24.398 21.725 3.819  -0.566 -0.231 O2   A1JH8 14 
A1JH8 O4   O4  O 0 1 N N N N N N 15.512 25.629 20.498 2.028  -0.595 1.063  O4   A1JH8 15 
A1JH8 H1C  H1  H 0 1 N N N N N N 16.972 22.332 21.384 4.479  0.072  1.642  H1C  A1JH8 16 
A1JH8 H1B  H2  H 0 1 N N N N N N 15.364 23.097 21.144 4.361  -1.693 1.439  H1B  A1JH8 17 
A1JH8 H1A  H3  H 0 1 N N N N N N 16.666 23.343 19.931 5.689  -0.795 0.665  H1A  A1JH8 18 
A1JH8 H5A  H4  H 0 1 N N N N N N 17.661 26.334 22.830 1.824  0.638  -1.728 H5A  A1JH8 19 
A1JH8 H5B  H5  H 0 1 N N N N N N 17.321 27.434 21.451 1.705  -1.127 -1.931 H5B  A1JH8 20 
A1JH8 H11A H6  H 0 0 N N N N N N 11.074 29.316 26.188 -4.009 -2.118 1.112  H11A A1JH8 21 
A1JH8 H11B H7  H 0 0 N N N N N N 11.373 27.816 25.246 -5.517 -1.209 0.852  H11B A1JH8 22 
A1JH8 H11C H8  H 0 0 N N N N N N 12.434 28.231 26.635 -4.544 -1.736 -0.542 H11C A1JH8 23 
A1JH8 H12  H9  H 0 1 N N N N N N 14.326 30.456 23.295 -2.139 1.897  0.491  H12  A1JH8 24 
A1JH8 H7   H10 H 0 1 N N N N N N 15.232 25.673 24.045 -0.193 -2.335 -1.130 H7   A1JH8 25 
A1JH8 H15A H11 H 0 0 N N N N N N 16.863 31.209 20.989 -0.594 3.098  1.234  H15A A1JH8 26 
A1JH8 H15B H12 H 0 0 N N N N N N 15.116 30.858 21.208 0.446  4.076  0.171  H15B A1JH8 27 
A1JH8 H15C H13 H 0 0 N N N N N N 16.113 31.368 22.613 -1.128 3.489  -0.418 H15C A1JH8 28 
A1JH8 H8   H14 H 0 1 N N N N N N 13.388 26.768 25.237 -2.529 -2.273 -0.360 H8   A1JH8 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 
A1JH8 C1  O2   SING N N 1  
A1JH8 O2  C3   SING N N 2  
A1JH8 C3  O4   DOUB N N 3  
A1JH8 C3  C5   SING N N 4  
A1JH8 C5  C6   SING N N 5  
A1JH8 C6  C7   DOUB Y N 6  
A1JH8 C7  C8   SING Y N 7  
A1JH8 C8  C9   DOUB Y N 8  
A1JH8 C9  O10  SING N N 9  
A1JH8 O10 C11  SING N N 10 
A1JH8 C9  C12  SING Y N 11 
A1JH8 C12 C13  DOUB Y N 12 
A1JH8 C13 O14  SING N N 13 
A1JH8 O14 C15  SING N N 14 
A1JH8 C13 C6   SING Y N 15 
A1JH8 C1  H1C  SING N N 16 
A1JH8 C1  H1B  SING N N 17 
A1JH8 C1  H1A  SING N N 18 
A1JH8 C5  H5A  SING N N 19 
A1JH8 C5  H5B  SING N N 20 
A1JH8 C11 H11A SING N N 21 
A1JH8 C11 H11B SING N N 22 
A1JH8 C11 H11C SING N N 23 
A1JH8 C12 H12  SING N N 24 
A1JH8 C7  H7   SING N N 25 
A1JH8 C15 H15A SING N N 26 
A1JH8 C15 H15B SING N N 27 
A1JH8 C15 H15C SING N N 28 
A1JH8 C8  H8   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 
A1JH8 InChI            InChI                1.06  "InChI=1S/C11H14O4/c1-13-9-5-4-8(6-11(12)15-3)10(7-9)14-2/h4-5,7H,6H2,1-3H3" 
A1JH8 InChIKey         InChI                1.06  IEVKGWFWALGWGF-UHFFFAOYSA-N                                                  
A1JH8 SMILES_CANONICAL CACTVS               3.385 "COC(=O)Cc1ccc(OC)cc1OC"                                                     
A1JH8 SMILES           CACTVS               3.385 "COC(=O)Cc1ccc(OC)cc1OC"                                                     
A1JH8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(c(c1)OC)CC(=O)OC"                                                   
A1JH8 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(c(c1)OC)CC(=O)OC"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1JH8 
_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        "methyl 2-(2,4-dimethoxyphenyl)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 
A1JH8 "Create component" 2025-06-25 PDBE 
A1JH8 "Initial release"  2025-10-15 RCSB 
# 
