data_A1ED8
# 
_chem_comp.id                                    A1ED8 
_chem_comp.name                                  "2-(4-hydroxyphenyl)ethanamide" 
_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-Hydroxyphenylacetamide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-18 
_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                     A1ED8 
_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        9JZG 
_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 
A1ED8 N1 N1 N 0 1 N N N N N N -38.774 14.369 13.071 3.870  -0.001 -0.122 N1 A1ED8 1  
A1ED8 C4 C1 C 0 1 Y N N N N N -37.936 16.543 15.474 -0.453 1.204  0.426  C4 A1ED8 2  
A1ED8 C5 C2 C 0 1 Y N N N N N -38.848 17.358 16.125 -1.786 1.201  0.063  C5 A1ED8 3  
A1ED8 C6 C3 C 0 1 Y N N N N N -39.639 18.234 15.398 -2.455 -0.002 -0.108 C6 A1ED8 4  
A1ED8 C7 C4 C 0 1 Y N N N N N -39.514 18.290 14.020 -1.783 -1.200 0.086  C7 A1ED8 5  
A1ED8 C8 C5 C 0 1 Y N N N N N -38.599 17.471 13.383 -0.450 -1.192 0.449  C8 A1ED8 6  
A1ED8 C1 C6 C 0 1 N N N N N N -37.474 14.468 12.829 2.527  -0.003 -0.231 C1 A1ED8 7  
A1ED8 C2 C7 C 0 1 N N N N N N -36.800 15.712 13.374 1.670  0.014  1.008  C2 A1ED8 8  
A1ED8 C3 C8 C 0 1 Y N N N N N -37.793 16.591 14.094 0.216  0.009  0.613  C3 A1ED8 9  
A1ED8 O1 O1 O 0 1 N N N N N N -36.832 13.605 12.224 2.008  -0.018 -1.327 O1 A1ED8 10 
A1ED8 O2 O2 O 0 1 N N N N N N -40.546 19.043 16.023 -3.767 -0.007 -0.464 O2 A1ED8 11 
A1ED8 H1 H1 H 0 1 N N N N N N -39.281 13.566 12.758 4.285  0.011  0.755  H1 A1ED8 12 
A1ED8 H2 H2 H 0 1 N N N N N N -39.247 15.098 13.566 4.422  -0.016 -0.919 H2 A1ED8 13 
A1ED8 H3 H3 H 0 1 N N N N N N -37.327 15.860 16.049 0.068  2.140  0.558  H3 A1ED8 14 
A1ED8 H4 H4 H 0 1 N N N N N N -38.943 17.311 17.200 -2.307 2.135  -0.087 H4 A1ED8 15 
A1ED8 H5 H5 H 0 1 N N N N N N -40.127 18.969 13.446 -2.302 -2.138 -0.046 H5 A1ED8 16 
A1ED8 H6 H6 H 0 1 N N N N N N -38.509 17.517 12.308 0.073  -2.125 0.600  H6 A1ED8 17 
A1ED8 H7 H7 H 0 1 N N N N N N -36.007 15.414 14.076 1.886  -0.868 1.611  H7 A1ED8 18 
A1ED8 H8 H8 H 0 1 N N N N N N -36.358 16.277 12.540 1.886  0.912  1.587  H8 A1ED8 19 
A1ED8 H9 H9 H 0 1 N N N N N N -40.514 18.890 16.960 -3.915 -0.016 -1.419 H9 A1ED8 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 
A1ED8 O1 C1 DOUB N N 1  
A1ED8 C1 N1 SING N N 2  
A1ED8 C1 C2 SING N N 3  
A1ED8 C2 C3 SING N N 4  
A1ED8 C8 C7 DOUB Y N 5  
A1ED8 C8 C3 SING Y N 6  
A1ED8 C7 C6 SING Y N 7  
A1ED8 C3 C4 DOUB Y N 8  
A1ED8 C6 O2 SING N N 9  
A1ED8 C6 C5 DOUB Y N 10 
A1ED8 C4 C5 SING Y N 11 
A1ED8 N1 H1 SING N N 12 
A1ED8 N1 H2 SING N N 13 
A1ED8 C4 H3 SING N N 14 
A1ED8 C5 H4 SING N N 15 
A1ED8 C7 H5 SING N N 16 
A1ED8 C8 H6 SING N N 17 
A1ED8 C2 H7 SING N N 18 
A1ED8 C2 H8 SING N N 19 
A1ED8 O2 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 
A1ED8 InChI            InChI                1.06  "InChI=1S/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11)" 
A1ED8 InChIKey         InChI                1.06  YBPAYPRLUDCSEY-UHFFFAOYSA-N                                          
A1ED8 SMILES_CANONICAL CACTVS               3.385 "NC(=O)Cc1ccc(O)cc1"                                                 
A1ED8 SMILES           CACTVS               3.385 "NC(=O)Cc1ccc(O)cc1"                                                 
A1ED8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)N)O"                                                 
A1ED8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)N)O"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1ED8 
_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-hydroxyphenyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ED8 "Create component" 2024-10-18 PDBC 
A1ED8 "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ED8 
_pdbx_chem_comp_synonyms.name         4-Hydroxyphenylacetamide 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
