data_A1EHG
# 
_chem_comp.id                                    A1EHG 
_chem_comp.name                                  "~{N}-(2-fluorophenyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 F N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        153.154 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHG 
_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        9KXF 
_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 
A1EHG N1 N1 N 0 1 N N N N N N -36.953 17.235 24.984 1.141  0.556  0.388  N1 A1EHG 1  
A1EHG C4 C1 C 0 1 Y N N N N N -39.126 18.377 25.307 -0.392 -1.309 0.310  C4 A1EHG 2  
A1EHG C5 C2 C 0 1 Y N N N N N -40.370 18.727 24.807 -1.673 -1.800 0.149  C5 A1EHG 3  
A1EHG C6 C3 C 0 1 Y N N N N N -40.752 18.347 23.539 -2.721 -0.934 -0.102 C6 A1EHG 4  
A1EHG C7 C4 C 0 1 Y N N N N N -39.892 17.611 22.753 -2.491 0.427  -0.193 C7 A1EHG 5  
A1EHG C8 C5 C 0 1 Y N N N N N -38.661 17.268 23.258 -1.211 0.925  -0.032 C8 A1EHG 6  
A1EHG C1 C6 C 0 1 N N N N N N -37.650 16.023 26.972 3.586  0.423  0.037  C1 A1EHG 7  
A1EHG C2 C7 C 0 1 N N N N N N -36.557 16.504 26.060 2.198  -0.156 -0.053 C2 A1EHG 8  
A1EHG C3 C8 C 0 1 Y N N N N N -38.244 17.627 24.537 -0.156 0.056  0.225  C3 A1EHG 9  
A1EHG F1 F1 F 0 1 N N N N N N -37.802 16.542 22.492 -0.987 2.254  -0.121 F1 A1EHG 10 
A1EHG O1 O1 O 0 1 N N N N N N -35.371 16.212 26.274 2.031  -1.261 -0.523 O1 A1EHG 11 
A1EHG H1 H1 H 0 1 N N N N N N -36.203 17.553 24.404 1.280  1.412  0.822  H1 A1EHG 12 
A1EHG H2 H2 H 0 1 N N N N N N -38.840 18.689 26.301 0.426  -1.987 0.506  H2 A1EHG 13 
A1EHG H3 H3 H 0 1 N N N N N N -41.048 19.304 25.418 -1.857 -2.862 0.219  H3 A1EHG 14 
A1EHG H4 H4 H 0 1 N N N N N N -41.725 18.626 23.161 -3.722 -1.321 -0.228 H4 A1EHG 15 
A1EHG H5 H5 H 0 1 N N N N N N -40.181 17.309 21.757 -3.311 1.101  -0.393 H5 A1EHG 16 
A1EHG H6 H6 H 0 1 N N N N N N -37.214 15.421 27.782 3.826  0.632  1.080  H6 A1EHG 17 
A1EHG H7 H7 H 0 1 N N N N N N -38.177 16.888 27.401 4.305  -0.291 -0.365 H7 A1EHG 18 
A1EHG H8 H8 H 0 1 N N N N N N -38.360 15.408 26.400 3.633  1.348  -0.538 H8 A1EHG 19 
# 
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 
A1EHG F1 C8 SING N N 1  
A1EHG C7 C8 DOUB Y N 2  
A1EHG C7 C6 SING Y N 3  
A1EHG C8 C3 SING Y N 4  
A1EHG C6 C5 DOUB Y N 5  
A1EHG C3 N1 SING N N 6  
A1EHG C3 C4 DOUB Y N 7  
A1EHG C5 C4 SING Y N 8  
A1EHG N1 C2 SING N N 9  
A1EHG C2 O1 DOUB N N 10 
A1EHG C2 C1 SING N N 11 
A1EHG N1 H1 SING N N 12 
A1EHG C4 H2 SING N N 13 
A1EHG C5 H3 SING N N 14 
A1EHG C6 H4 SING N N 15 
A1EHG C7 H5 SING N N 16 
A1EHG C1 H6 SING N N 17 
A1EHG C1 H7 SING N N 18 
A1EHG C1 H8 SING N N 19 
# 
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 
A1EHG InChI            InChI                1.06  "InChI=1S/C8H8FNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)" 
A1EHG InChIKey         InChI                1.06  AUZPZBPZWHEIDY-UHFFFAOYSA-N                                       
A1EHG SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1ccccc1F"                                                
A1EHG SMILES           CACTVS               3.385 "CC(=O)Nc1ccccc1F"                                                
A1EHG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccccc1F"                                                
A1EHG SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccccc1F"                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1EHG 
_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        "~{N}-(2-fluorophenyl)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 
A1EHG "Create component" 2024-12-10 PDBC 
A1EHG "Initial release"  2025-10-08 RCSB 
# 
