data_A1ES3
# 
_chem_comp.id                                    A1ES3 
_chem_comp.name                                  "3-[4-(trifluoromethyl)phenyl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 F3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-07 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        218.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ES3 
_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        9U9U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1ES3 C10 C1  C 0 1 N N N N N N -45.235 -0.264 -0.161 4.536  -0.001 -0.257 C10 A1ES3 1  
A1ES3 C01 C2  C 0 1 Y N N N N N -44.918 -4.970 -0.541 -1.225 -1.195 0.209  C01 A1ES3 2  
A1ES3 C02 C3  C 0 1 Y N N N N N -44.987 -3.839 -1.336 0.136  -1.193 0.448  C02 A1ES3 3  
A1ES3 C03 C4  C 0 1 Y N N N N N -44.099 -2.792 -1.144 0.817  0.006  0.556  C03 A1ES3 4  
A1ES3 C04 C5  C 0 1 Y N N N N N -43.133 -2.879 -0.152 0.135  1.202  0.427  C04 A1ES3 5  
A1ES3 C05 C6  C 0 1 Y N N N N N -43.062 -4.013 0.645  -1.226 1.199  0.189  C05 A1ES3 6  
A1ES3 C06 C7  C 0 1 Y N N N N N -43.953 -5.058 0.451  -1.907 0.001  0.080  C06 A1ES3 7  
A1ES3 C07 C8  C 0 1 N N N N N N -43.867 -6.294 1.322  -3.390 -0.002 -0.188 C07 A1ES3 8  
A1ES3 C08 C9  C 0 1 N N N N N N -44.196 -1.560 -2.020 2.301  0.009  0.816  C08 A1ES3 9  
A1ES3 C09 C10 C 0 1 N N N N N N -45.356 -0.667 -1.616 3.052  -0.004 -0.517 C09 A1ES3 10 
A1ES3 F11 F1  F 0 1 N N N N N N -44.215 -5.989 2.580  -4.082 0.004  1.028  F11 A1ES3 11 
A1ES3 F12 F2  F 0 1 N N N N N N -44.694 -7.235 0.839  -3.733 1.136  -0.926 F12 A1ES3 12 
A1ES3 F13 F3  F 0 1 N N N N N N -42.605 -6.742 1.320  -3.731 -1.149 -0.913 F13 A1ES3 13 
A1ES3 O14 O1  O 0 1 N N N N N N -44.493 0.699  0.164  4.951  0.010  0.877  O14 A1ES3 14 
A1ES3 O15 O2  O 0 1 N N N N N N -45.868 -0.895 0.727  5.398  -0.016 -1.287 O15 A1ES3 15 
A1ES3 H1  H1  H 0 1 N N N N N N -45.614 -5.782 -0.693 -1.756 -2.131 0.119  H1  A1ES3 16 
A1ES3 H2  H2  H 0 1 N N N N N N -45.737 -3.772 -2.110 0.668  -2.127 0.550  H2  A1ES3 17 
A1ES3 H3  H3  H 0 1 N N N N N N -42.438 -2.066 -0.000 0.667  2.138  0.512  H3  A1ES3 18 
A1ES3 H4  H4  H 0 1 N N N N N N -42.311 -4.082 1.418  -1.758 2.133  0.088  H4  A1ES3 19 
A1ES3 H5  H5  H 0 1 N N N N N N -44.338 -1.876 -3.064 2.570  0.904  1.376  H5  A1ES3 20 
A1ES3 H6  H6  H 0 1 N N N N N N -43.260 -0.988 -1.934 2.571  -0.876 1.393  H6  A1ES3 21 
A1ES3 H7  H7  H 0 1 N N N N N N -45.352 0.237  -2.243 2.782  0.881  -1.094 H7  A1ES3 22 
A1ES3 H8  H8  H 0 1 N N N N N N -46.300 -1.212 -1.763 2.783  -0.899 -1.078 H8  A1ES3 23 
A1ES3 H9  H9  H 0 1 N N N N N N -45.677 -0.521 1.579  6.340  -0.017 -1.071 H9  A1ES3 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 
A1ES3 C08 C09 SING N N 1  
A1ES3 C08 C03 SING N N 2  
A1ES3 C09 C10 SING N N 3  
A1ES3 C02 C03 DOUB Y N 4  
A1ES3 C02 C01 SING Y N 5  
A1ES3 C03 C04 SING Y N 6  
A1ES3 C01 C06 DOUB Y N 7  
A1ES3 C10 O14 DOUB N N 8  
A1ES3 C10 O15 SING N N 9  
A1ES3 C04 C05 DOUB Y N 10 
A1ES3 C06 C05 SING Y N 11 
A1ES3 C06 C07 SING N N 12 
A1ES3 F12 C07 SING N N 13 
A1ES3 F13 C07 SING N N 14 
A1ES3 C07 F11 SING N N 15 
A1ES3 C01 H1  SING N N 16 
A1ES3 C02 H2  SING N N 17 
A1ES3 C04 H3  SING N N 18 
A1ES3 C05 H4  SING N N 19 
A1ES3 C08 H5  SING N N 20 
A1ES3 C08 H6  SING N N 21 
A1ES3 C09 H7  SING N N 22 
A1ES3 C09 H8  SING N N 23 
A1ES3 O15 H9  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 
A1ES3 InChI            InChI                1.06  "InChI=1S/C10H9F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-2,4-5H,3,6H2,(H,14,15)" 
A1ES3 InChIKey         InChI                1.06  OEIUMLSCWINLBB-UHFFFAOYSA-N                                                           
A1ES3 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCc1ccc(cc1)C(F)(F)F"                                                          
A1ES3 SMILES           CACTVS               3.385 "OC(=O)CCc1ccc(cc1)C(F)(F)F"                                                          
A1ES3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCC(=O)O)C(F)(F)F"                                                          
A1ES3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCC(=O)O)C(F)(F)F"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1ES3 
_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        "3-[4-(trifluoromethyl)phenyl]propanoic 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 
A1ES3 "Create component" 2025-07-07 PDBC 
A1ES3 "Initial release"  2025-12-31 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ES3 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C09 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OD2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
