data_A1D6Y
# 
_chem_comp.id                                    A1D6Y 
_chem_comp.name                                  "2-ethoxycarbonylbenzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "monoethyl phthalate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-22 
_chem_comp.pdbx_modified_date                    2024-07-26 
_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                        194.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6Y 
_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        8YQP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
A1D6Y C01 C1  C 0 1 Y N N N N N -26.593 -25.866 24.813 -1.342 2.738  0.017  C01 A1D6Y 1  
A1D6Y C02 C2  C 0 1 Y N N N N N -26.525 -24.492 25.049 -2.569 2.104  -0.067 C02 A1D6Y 2  
A1D6Y C03 C3  C 0 1 Y N N N N N -26.013 -23.659 24.055 -2.641 0.724  -0.106 C03 A1D6Y 3  
A1D6Y C04 C4  C 0 1 Y N N N N N -25.579 -24.188 22.836 -1.476 -0.036 -0.062 C04 A1D6Y 4  
A1D6Y C05 C5  C 0 1 Y N N N N N -25.624 -25.571 22.601 -0.228 0.609  0.023  C05 A1D6Y 5  
A1D6Y C06 C6  C 0 1 Y N N N N N -26.143 -26.400 23.600 -0.174 2.000  0.056  C06 A1D6Y 6  
A1D6Y C07 C7  C 0 1 N N N N N N -25.210 -26.133 21.434 1.019  -0.184 0.070  C07 A1D6Y 7  
A1D6Y C08 C8  C 0 1 N N N N N N -25.054 -23.323 21.947 -1.548 -1.512 -0.104 C08 A1D6Y 8  
A1D6Y C09 C9  C 0 1 N N N N N N -23.747 -26.630 19.764 3.395  -0.408 0.072  C09 A1D6Y 9  
A1D6Y C10 C10 C 0 1 N N N N N N -22.875 -27.776 20.265 4.649  0.467  0.005  C10 A1D6Y 10 
A1D6Y O01 O1  O 0 1 N N N N N N -24.045 -25.794 20.854 2.214  0.435  0.021  O01 A1D6Y 11 
A1D6Y O02 O2  O 0 1 N N N N N N -24.151 -22.437 22.399 -2.306 -2.175 0.792  O02 A1D6Y 12 
A1D6Y O03 O3  O 0 1 N N N N N N -25.391 -23.292 20.793 -0.925 -2.127 -0.945 O03 A1D6Y 13 
A1D6Y O04 O4  O 0 1 N N N N N N -25.915 -26.960 20.893 0.965  -1.395 0.154  O04 A1D6Y 14 
A1D6Y H1  H1  H 0 1 N N N N N N -26.995 -26.521 25.571 -1.297 3.817  0.048  H1  A1D6Y 15 
A1D6Y H2  H2  H 0 1 N N N N N N -26.864 -24.080 25.988 -3.475 2.690  -0.101 H2  A1D6Y 16 
A1D6Y H3  H3  H 0 1 N N N N N N -25.951 -22.595 24.229 -3.602 0.235  -0.171 H3  A1D6Y 17 
A1D6Y H4  H4  H 0 1 N N N N N N -26.197 -27.466 23.434 0.780  2.503  0.121  H4  A1D6Y 18 
A1D6Y H5  H5  H 0 1 N N N N N N -23.206 -26.060 18.995 3.388  -1.097 -0.773 H5  A1D6Y 19 
A1D6Y H6  H6  H 0 1 N N N N N N -24.678 -27.030 19.337 3.397  -0.975 1.003  H6  A1D6Y 20 
A1D6Y H7  H7  H 0 1 N N N N N N -22.629 -28.444 19.426 4.647  1.034  -0.926 H7  A1D6Y 21 
A1D6Y H8  H8  H 0 1 N N N N N N -21.947 -27.370 20.694 4.657  1.156  0.850  H8  A1D6Y 22 
A1D6Y H9  H9  H 0 1 N N N N N N -23.419 -28.341 21.036 5.536  -0.165 0.043  H9  A1D6Y 23 
A1D6Y H10 H10 H 0 1 N N N N N N -23.884 -21.866 21.689 -2.322 -3.139 0.725  H10 A1D6Y 24 
# 
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 
A1D6Y C09 C10 SING N N 1  
A1D6Y C09 O01 SING N N 2  
A1D6Y O03 C08 DOUB N N 3  
A1D6Y O01 C07 SING N N 4  
A1D6Y O04 C07 DOUB N N 5  
A1D6Y C07 C05 SING N N 6  
A1D6Y C08 O02 SING N N 7  
A1D6Y C08 C04 SING N N 8  
A1D6Y C05 C04 DOUB Y N 9  
A1D6Y C05 C06 SING Y N 10 
A1D6Y C04 C03 SING Y N 11 
A1D6Y C06 C01 DOUB Y N 12 
A1D6Y C03 C02 DOUB Y N 13 
A1D6Y C01 C02 SING Y N 14 
A1D6Y C01 H1  SING N N 15 
A1D6Y C02 H2  SING N N 16 
A1D6Y C03 H3  SING N N 17 
A1D6Y C06 H4  SING N N 18 
A1D6Y C09 H5  SING N N 19 
A1D6Y C09 H6  SING N N 20 
A1D6Y C10 H7  SING N N 21 
A1D6Y C10 H8  SING N N 22 
A1D6Y C10 H9  SING N N 23 
A1D6Y O02 H10 SING N N 24 
# 
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 
A1D6Y InChI            InChI                1.06  "InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)" 
A1D6Y InChIKey         InChI                1.06  YWWHKOHZGJFMIE-UHFFFAOYSA-N                                                     
A1D6Y SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)c1ccccc1C(O)=O"                                                        
A1D6Y SMILES           CACTVS               3.385 "CCOC(=O)c1ccccc1C(O)=O"                                                        
A1D6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1ccccc1C(=O)O"                                                        
A1D6Y SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1ccccc1C(=O)O"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1D6Y 
_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-ethoxycarbonylbenzoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D6Y 
_pdbx_chem_comp_synonyms.name         "monoethyl phthalate" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D6Y "Create component" 2024-03-22 PDBC 
A1D6Y "Initial release"  2024-07-31 RCSB 
# 
