data_A1JAY
# 
_chem_comp.id                                    A1JAY 
_chem_comp.name                                  "2,2,2-tris(fluoranyl)-~{N}-[4-(2-hydroxyethyl)phenyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 F3 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-(4-trifluoroacetamidophenyl)ethanol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-14 
_chem_comp.pdbx_modified_date                    2026-02-27 
_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                        233.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JAY 
_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        9QW3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JAY O1  O1  O 0 1 N N N N N N 3.649  -1.285 0.290  -1.804 -1.213 -0.770 O1  A1JAY 1  
A1JAY C1  C1  C 0 1 N N N N N N 3.590  -0.096 0.075  -2.167 -0.224 -0.168 C1  A1JAY 2  
A1JAY N1  N1  N 0 1 N N N N N N 2.508  0.689  0.148  -1.266 0.706  0.206  N1  A1JAY 3  
A1JAY C2  C2  C 0 1 Y N N N N N 1.154  0.284  0.090  0.100  0.480  -0.001 C2  A1JAY 4  
A1JAY C3  C3  C 0 1 Y N N N N N 0.266  0.726  1.063  0.945  1.544  -0.289 C3  A1JAY 5  
A1JAY C4  C4  C 0 1 Y N N N N N -1.064 0.338  1.017  2.292  1.319  -0.493 C4  A1JAY 6  
A1JAY C5  C5  C 0 1 Y N N N N N -1.543 -0.492 0.012  2.799  0.035  -0.412 C5  A1JAY 7  
A1JAY C6  C6  C 0 1 N N N N N N -2.993 -0.909 -0.029 4.270  -0.208 -0.635 C6  A1JAY 8  
A1JAY C7  C7  C 0 1 N N N N N N -3.859 0.006  -0.866 5.012  -0.104 0.699  C7  A1JAY 9  
A1JAY O2  O2  O 0 1 N N N N N N -5.205 -0.457 -0.893 6.406  -0.334 0.487  O2  A1JAY 10 
A1JAY C8  C8  C 0 1 Y N N N N N -0.644 -0.925 -0.955 1.961  -1.027 -0.125 C8  A1JAY 11 
A1JAY C9  C9  C 0 1 Y N N N N N 0.690  -0.546 -0.924 0.613  -0.807 0.086  C9  A1JAY 12 
A1JAY C10 C10 C 0 1 N N N N N N 4.890  0.624  -0.321 -3.626 -0.033 0.156  C10 A1JAY 13 
A1JAY F1  F1  F 0 1 N N N N N N 5.571  1.015  0.746  -4.359 -1.118 -0.336 F1  A1JAY 14 
A1JAY F2  F2  F 0 1 N N N N N N 4.659  1.705  -1.053 -3.789 0.049  1.543  F2  A1JAY 15 
A1JAY F3  F3  F 0 1 N N N N N N 5.691  -0.158 -1.029 -4.085 1.147  -0.438 F3  A1JAY 16 
A1JAY H1  H1  H 0 1 N N N N N N 2.675  1.669  0.255  -1.564 1.531  0.619  H1  A1JAY 17 
A1JAY H2  H2  H 0 1 N N N N N N 0.612  1.372  1.856  0.549  2.547  -0.353 H2  A1JAY 18 
A1JAY H3  H3  H 0 1 N N N N N N -1.743 0.689  1.780  2.950  2.145  -0.716 H3  A1JAY 19 
A1JAY H4  H4  H 0 1 N N N N N N -3.052 -1.924 -0.448 4.414  -1.204 -1.054 H4  A1JAY 20 
A1JAY H5  H5  H 0 1 N N N N N N -3.383 -0.914 0.999  4.660  0.538  -1.327 H5  A1JAY 21 
A1JAY H6  H6  H 0 1 N N N N N N -3.834 1.018  -0.436 4.868  0.891  1.119  H6  A1JAY 22 
A1JAY H7  H7  H 0 1 N N N N N N -3.467 0.034  -1.893 4.622  -0.850 1.391  H7  A1JAY 23 
A1JAY H8  H8  H 0 1 N N N N N N -5.732 0.130  -1.423 6.940  -0.284 1.292  H8  A1JAY 24 
A1JAY H9  H9  H 0 1 N N N N N N -0.991 -1.571 -1.748 2.360  -2.028 -0.063 H9  A1JAY 25 
A1JAY H10 H10 H 0 1 N N N N N N 1.368  -0.896 -1.688 -0.040 -1.636 0.314  H10 A1JAY 26 
# 
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 
A1JAY O1  C1  DOUB N N 1  
A1JAY C1  N1  SING N N 2  
A1JAY N1  C2  SING N N 3  
A1JAY C2  C3  DOUB Y N 4  
A1JAY C3  C4  SING Y N 5  
A1JAY C4  C5  DOUB Y N 6  
A1JAY C5  C6  SING N N 7  
A1JAY C6  C7  SING N N 8  
A1JAY C7  O2  SING N N 9  
A1JAY C5  C8  SING Y N 10 
A1JAY C8  C9  DOUB Y N 11 
A1JAY C1  C10 SING N N 12 
A1JAY C10 F1  SING N N 13 
A1JAY C10 F2  SING N N 14 
A1JAY C10 F3  SING N N 15 
A1JAY C2  C9  SING Y N 16 
A1JAY N1  H1  SING N N 17 
A1JAY C3  H2  SING N N 18 
A1JAY C4  H3  SING N N 19 
A1JAY C6  H4  SING N N 20 
A1JAY C6  H5  SING N N 21 
A1JAY C7  H6  SING N N 22 
A1JAY C7  H7  SING N N 23 
A1JAY O2  H8  SING N N 24 
A1JAY C8  H9  SING N N 25 
A1JAY C9  H10 SING N N 26 
# 
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 
A1JAY InChI            InChI                1.06  "InChI=1S/C10H10F3NO2/c11-10(12,13)9(16)14-8-3-1-7(2-4-8)5-6-15/h1-4,15H,5-6H2,(H,14,16)" 
A1JAY InChIKey         InChI                1.06  ZEZDUYNOZBHUCD-UHFFFAOYSA-N                                                               
A1JAY SMILES_CANONICAL CACTVS               3.385 "OCCc1ccc(NC(=O)C(F)(F)F)cc1"                                                             
A1JAY SMILES           CACTVS               3.385 "OCCc1ccc(NC(=O)C(F)(F)F)cc1"                                                             
A1JAY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCO)NC(=O)C(F)(F)F"                                                             
A1JAY SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCO)NC(=O)C(F)(F)F"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1JAY 
_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        "2,2,2-tris(fluoranyl)-~{N}-[4-(2-hydroxyethyl)phenyl]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 
A1JAY "Create component" 2025-04-14 PDBE 
A1JAY "Modify synonyms"  2025-04-30 PDBE 
A1JAY "Initial release"  2026-03-04 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JAY 
_pdbx_chem_comp_synonyms.name         "2-(4-trifluoroacetamidophenyl)ethanol" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
