data_A1EDY
# 
_chem_comp.id                                    A1EDY 
_chem_comp.name                                  "2-(4-aminophenyl)ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-Aminophenylacetic acid " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-17 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        151.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EDY 
_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        9JYO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EDY N1 N1 N 0 1 N N N N N N -40.759 18.685 16.380 3.834  -0.004 -0.512 N1 A1EDY 1  
A1EDY C4 C1 C 0 1 Y N N N N N -37.975 16.491 14.182 -0.173 0.004  0.621  C4 A1EDY 2  
A1EDY C5 C2 C 0 1 N N N N N N -36.973 15.708 13.378 -1.625 0.007  1.025  C5 A1EDY 3  
A1EDY C6 C3 C 0 1 N N N N N N -37.544 14.410 12.829 -2.489 -0.001 -0.209 C6 A1EDY 4  
A1EDY C7 C4 C 0 1 Y N N N N N -38.903 17.302 13.554 0.490  -1.196 0.438  C7 A1EDY 5  
A1EDY C8 C5 C 0 1 Y N N N N N -39.821 18.033 14.277 1.819  -1.202 0.063  C8 A1EDY 6  
A1EDY C1 C6 C 0 1 Y N N N N N -39.844 17.963 15.663 2.490  -0.001 -0.132 C1 A1EDY 7  
A1EDY C2 C7 C 0 1 Y N N N N N -38.917 17.148 16.300 1.821  1.202  0.052  C2 A1EDY 8  
A1EDY C3 C8 C 0 1 Y N N N N N -37.996 16.428 15.565 0.492  1.201  0.428  C3 A1EDY 9  
A1EDY O1 O1 O 0 1 N N N N N N -38.755 14.196 12.968 -3.826 -0.000 -0.091 O1 A1EDY 10 
A1EDY O2 O2 O 0 1 N N N N N N -36.770 13.627 12.289 -1.979 -0.008 -1.304 O2 A1EDY 11 
A1EDY H1 H1 H 0 1 N N N N N N -40.629 18.513 17.356 4.300  -0.845 -0.640 H1 A1EDY 12 
A1EDY H2 H2 H 0 1 N N N N N N -40.634 19.660 16.194 4.300  0.836  -0.651 H2 A1EDY 13 
A1EDY H3 H3 H 0 1 N N N N N N -36.114 15.469 14.023 -1.837 -0.879 1.623  H3 A1EDY 14 
A1EDY H4 H4 H 0 1 N N N N N N -36.637 16.329 12.534 -1.837 0.901  1.612  H4 A1EDY 15 
A1EDY H5 H5 H 0 1 N N N N N N -38.908 17.364 12.476 -0.032 -2.129 0.590  H5 A1EDY 16 
A1EDY H6 H6 H 0 1 N N N N N N -40.528 18.665 13.761 2.336  -2.139 -0.079 H6 A1EDY 17 
A1EDY H7 H7 H 0 1 N N N N N N -38.917 17.077 17.378 2.339  2.138  -0.097 H7 A1EDY 18 
A1EDY H8 H8 H 0 1 N N N N N N -37.279 15.804 16.078 -0.030 2.136  0.567  H8 A1EDY 19 
A1EDY H9 H9 H 0 1 N N N N N N -38.972 13.349 12.596 -4.339 -0.006 -0.911 H9 A1EDY 20 
# 
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 
A1EDY O2 C6 DOUB N N 1  
A1EDY C6 O1 SING N N 2  
A1EDY C6 C5 SING N N 3  
A1EDY C5 C4 SING N N 4  
A1EDY C7 C4 DOUB Y N 5  
A1EDY C7 C8 SING Y N 6  
A1EDY C4 C3 SING Y N 7  
A1EDY C8 C1 DOUB Y N 8  
A1EDY C3 C2 DOUB Y N 9  
A1EDY C1 C2 SING Y N 10 
A1EDY C1 N1 SING N N 11 
A1EDY N1 H1 SING N N 12 
A1EDY N1 H2 SING N N 13 
A1EDY C5 H3 SING N N 14 
A1EDY C5 H4 SING N N 15 
A1EDY C7 H5 SING N N 16 
A1EDY C8 H6 SING N N 17 
A1EDY C2 H7 SING N N 18 
A1EDY C3 H8 SING N N 19 
A1EDY O1 H9 SING N N 20 
# 
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 
A1EDY InChI            InChI                1.06  "InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)" 
A1EDY InChIKey         InChI                1.06  CSEWAUGPAQPMDC-UHFFFAOYSA-N                                         
A1EDY SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(CC(O)=O)cc1"                                                
A1EDY SMILES           CACTVS               3.385 "Nc1ccc(CC(O)=O)cc1"                                                
A1EDY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)O)N"                                                
A1EDY SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)O)N"                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1EDY 
_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-(4-aminophenyl)ethanoic 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 
A1EDY "Create component" 2024-10-17 PDBC 
A1EDY "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EDY 
_pdbx_chem_comp_synonyms.name         "4-Aminophenylacetic acid " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
