data_A1I1T
# 
_chem_comp.id                                    A1I1T 
_chem_comp.name                                  "N-(4-((2-fluorophenyl)(hydroxy)methyl)phenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 F N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{N}-[4-[(~{R})-(2-fluorophenyl)-oxidanyl-methyl]phenyl]ethanamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-12 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        259.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I1T 
_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        7ZKF 
_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 
A1I1T C1  C1  C 0 1 N N N N N N 16.534 -18.062 -3.789 -5.826 0.887  -0.820 C1  A1I1T 1  
A1I1T C10 C2  C 0 1 Y N N N N N 12.426 -25.052 -6.953 2.489  -0.211 0.122  C10 A1I1T 2  
A1I1T C11 C3  C 0 1 Y N N N N N 13.087 -26.240 -6.648 3.077  -0.704 -1.027 C11 A1I1T 3  
A1I1T C12 C4  C 0 1 Y N N N N N 12.529 -27.144 -5.755 3.850  0.124  -1.819 C12 A1I1T 4  
A1I1T C13 C5  C 0 1 Y N N N N N 11.317 -26.872 -5.160 4.036  1.447  -1.462 C13 A1I1T 5  
A1I1T C14 C6  C 0 1 Y N N N N N 10.647 -25.702 -5.444 3.449  1.942  -0.313 C14 A1I1T 6  
A1I1T C15 C7  C 0 1 Y N N N N N 11.217 -24.821 -6.329 2.675  1.114  0.480  C15 A1I1T 7  
A1I1T C2  C8  C 0 1 N N N N N N 16.263 -19.461 -4.268 -4.408 0.701  -0.343 C2  A1I1T 8  
A1I1T C3  C9  C 0 1 Y N N N N N 14.877 -20.681 -5.955 -2.469 -0.655 -0.095 C3  A1I1T 9  
A1I1T C4  C10 C 0 1 Y N N N N N 15.034 -21.961 -5.444 -1.941 0.077  0.961  C4  A1I1T 10 
A1I1T C5  C11 C 0 1 Y N N N N N 14.432 -23.038 -6.074 -0.612 -0.074 1.306  C5  A1I1T 11 
A1I1T C6  C12 C 0 1 Y N N N N N 13.680 -22.860 -7.224 0.192  -0.952 0.603  C6  A1I1T 12 
A1I1T C7  C13 C 0 1 Y N N N N N 13.529 -21.578 -7.727 -0.331 -1.682 -0.449 C7  A1I1T 13 
A1I1T C8  C14 C 0 1 Y N N N N N 14.123 -20.495 -7.103 -1.661 -1.540 -0.796 C8  A1I1T 14 
A1I1T C9  C15 C 0 1 N N R N N N 13.024 -24.041 -7.919 1.641  -1.113 0.982  C9  A1I1T 15 
A1I1T F1  F1  F 0 1 N N N N N N 10.552 -23.675 -6.606 2.100  1.597  1.604  F1  A1I1T 16 
A1I1T N1  N1  N 0 1 N N N N N N 15.464 -19.539 -5.359 -3.815 -0.504 -0.448 N1  A1I1T 17 
A1I1T O1  O1  O 0 1 N N N N N N 13.931 -24.677 -8.813 2.038  -2.471 0.783  O1  A1I1T 18 
A1I1T O2  O2  O 0 1 N N N N N N 16.745 -20.442 -3.704 -3.802 1.636  0.136  O2  A1I1T 19 
A1I1T H1  H1  H 0 1 N N N N N N 17.193 -18.096 -2.909 -5.820 1.184  -1.869 H1  A1I1T 20 
A1I1T H2  H2  H 0 1 N N N N N N 17.022 -17.488 -4.591 -6.372 -0.050 -0.711 H2  A1I1T 21 
A1I1T H3  H3  H 0 1 N N N N N N 15.585 -17.577 -3.517 -6.310 1.661  -0.226 H3  A1I1T 22 
A1I1T H4  H4  H 0 1 N N N N N N 14.039 -26.459 -7.109 2.932  -1.737 -1.306 H4  A1I1T 23 
A1I1T H5  H5  H 0 1 N N N N N N 13.047 -28.064 -5.526 4.310  -0.262 -2.717 H5  A1I1T 24 
A1I1T H6  H6  H 0 1 N N N N N N 10.889 -27.580 -4.466 4.641  2.093  -2.081 H6  A1I1T 25 
A1I1T H7  H7  H 0 1 N N N N N N 9.696  -25.483 -4.981 3.595  2.976  -0.035 H7  A1I1T 26 
A1I1T H8  H8  H 0 1 N N N N N N 15.626 -22.118 -4.554 -2.568 0.763  1.510  H8  A1I1T 27 
A1I1T H9  H9  H 0 1 N N N N N N 14.550 -24.030 -5.663 -0.200 0.495  2.127  H9  A1I1T 28 
A1I1T H10 H10 H 0 1 N N N N N N 12.940 -21.422 -8.618 0.299  -2.366 -0.996 H10 A1I1T 29 
A1I1T H11 H11 H 0 1 N N N N N N 13.999 -19.503 -7.511 -2.069 -2.111 -1.617 H11 A1I1T 30 
A1I1T H12 H12 H 0 1 N N N N N N 12.190 -23.637 -8.512 1.775  -0.845 2.030  H12 A1I1T 31 
A1I1T H13 H13 H 0 1 N N N N N N 15.260 -18.668 -5.806 -4.320 -1.268 -0.768 H13 A1I1T 32 
A1I1T H14 H14 H 0 1 N N N N N N 13.499 -25.411 -9.235 1.946  -2.778 -0.129 H14 A1I1T 33 
# 
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 
A1I1T O1  C9  SING N N 1  
A1I1T C9  C6  SING N N 2  
A1I1T C9  C10 SING N N 3  
A1I1T C7  C6  DOUB Y N 4  
A1I1T C7  C8  SING Y N 5  
A1I1T C6  C5  SING Y N 6  
A1I1T C8  C3  DOUB Y N 7  
A1I1T C10 C11 DOUB Y N 8  
A1I1T C10 C15 SING Y N 9  
A1I1T C11 C12 SING Y N 10 
A1I1T F1  C15 SING N N 11 
A1I1T C15 C14 DOUB Y N 12 
A1I1T C5  C4  DOUB Y N 13 
A1I1T C3  C4  SING Y N 14 
A1I1T C3  N1  SING N N 15 
A1I1T C12 C13 DOUB Y N 16 
A1I1T C14 C13 SING Y N 17 
A1I1T N1  C2  SING N N 18 
A1I1T C2  C1  SING N N 19 
A1I1T C2  O2  DOUB N N 20 
A1I1T C1  H1  SING N N 21 
A1I1T C1  H2  SING N N 22 
A1I1T C1  H3  SING N N 23 
A1I1T C11 H4  SING N N 24 
A1I1T C12 H5  SING N N 25 
A1I1T C13 H6  SING N N 26 
A1I1T C14 H7  SING N N 27 
A1I1T C4  H8  SING N N 28 
A1I1T C5  H9  SING N N 29 
A1I1T C7  H10 SING N N 30 
A1I1T C8  H11 SING N N 31 
A1I1T C9  H12 SING N N 32 
A1I1T N1  H13 SING N N 33 
A1I1T O1  H14 SING N N 34 
# 
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 
A1I1T InChI            InChI                1.06  "InChI=1S/C15H14FNO2/c1-10(18)17-12-8-6-11(7-9-12)15(19)13-4-2-3-5-14(13)16/h2-9,15,19H,1H3,(H,17,18)/t15-/m1/s1" 
A1I1T InChIKey         InChI                1.06  FGVHLIFJYKZKOI-OAHLLOKOSA-N                                                                                       
A1I1T SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1ccc(cc1)[C@@H](O)c2ccccc2F"                                                                             
A1I1T SMILES           CACTVS               3.385 "CC(=O)Nc1ccc(cc1)[CH](O)c2ccccc2F"                                                                               
A1I1T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)[C@H](c2ccccc2F)O"                                                                              
A1I1T SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)C(c2ccccc2F)O"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1I1T 
_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}-[4-[(~{R})-(2-fluorophenyl)-oxidanyl-methyl]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 
A1I1T "Create component" 2025-02-12 PDBE 
A1I1T "Initial release"  2025-02-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1I1T 
_pdbx_chem_comp_synonyms.name         "~{N}-[4-[(~{R})-(2-fluorophenyl)-oxidanyl-methyl]phenyl]ethanamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
