data_A1EY3
# 
_chem_comp.id                                    A1EY3 
_chem_comp.name                                  "(~{R})-[4-(2-fluorophenyl)phenyl]-(1,3-thiazol-2-yl)methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 F N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-16 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        284.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EY3 
_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        9X56 
_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 
A1EY3 C10 C1  C 0 1 Y N N N N N -3.984 10.063 10.570 -3.995 1.200  -0.466 C10 A1EY3 1  
A1EY3 C13 C2  C 0 1 Y N N N N N -4.853 7.719  9.376  -4.923 -1.373 -0.002 C13 A1EY3 2  
A1EY3 C02 C3  C 0 1 N N R N N N -0.281 8.640  15.792 2.510  1.372  0.429  C02 A1EY3 3  
A1EY3 C03 C4  C 0 1 Y N N N N N -1.198 8.729  14.563 1.042  1.062  0.287  C03 A1EY3 4  
A1EY3 C04 C5  C 0 1 Y N N N N N -2.338 7.945  14.491 0.361  1.457  -0.850 C04 A1EY3 5  
A1EY3 C05 C6  C 0 1 Y N N N N N -3.164 7.994  13.375 -0.984 1.176  -0.985 C05 A1EY3 6  
A1EY3 C06 C7  C 0 1 Y N N N N N -2.836 8.805  12.297 -1.655 0.492  0.027  C06 A1EY3 7  
A1EY3 C07 C8  C 0 1 Y N N N N N -1.683 9.584  12.364 -0.964 0.096  1.170  C07 A1EY3 8  
A1EY3 C08 C9  C 0 1 Y N N N N N -0.860 9.539  13.485 0.382  0.379  1.292  C08 A1EY3 9  
A1EY3 C09 C10 C 0 1 Y N N N N N -3.642 8.845  11.147 -3.101 0.191  -0.111 C09 A1EY3 10 
A1EY3 C11 C11 C 0 1 Y N N N N N -4.771 10.105 9.429  -5.340 0.916  -0.586 C11 A1EY3 11 
A1EY3 C12 C12 C 0 1 Y N N N N N -5.206 8.938  8.822  -5.804 -0.366 -0.355 C12 A1EY3 12 
A1EY3 C14 C13 C 0 1 Y N N N N N -4.077 7.664  10.528 -3.572 -1.102 0.116  C14 A1EY3 13 
A1EY3 C16 C14 C 0 1 Y N N N N N -0.341 9.834  16.735 3.317  0.147  0.084  C16 A1EY3 14 
A1EY3 C18 C15 C 0 1 Y N N N N N 0.290  11.256 18.383 4.190  -1.877 0.386  C18 A1EY3 15 
A1EY3 C19 C16 C 0 1 Y N N N N N -0.880 11.940 18.099 4.717  -1.662 -0.823 C19 A1EY3 16 
A1EY3 F15 F1  F 0 1 N N N N N N -3.750 6.421  11.032 -2.713 -2.085 0.461  F15 A1EY3 17 
A1EY3 N01 N1  N 0 1 N N N N N N 1.087  8.490  15.314 2.794  1.773  1.813  N01 A1EY3 18 
A1EY3 N17 N2  N 0 1 Y N N N N N 0.540  10.169 17.664 3.446  -0.890 0.841  N17 A1EY3 19 
A1EY3 S20 S1  S 0 1 Y N N N N N -1.577 11.020 16.803 4.190  -0.072 -1.370 S20 A1EY3 20 
A1EY3 H1  H1  H 0 1 N N N N N N -3.634 10.983 11.014 -3.636 2.203  -0.642 H1  A1EY3 21 
A1EY3 H2  H2  H 0 1 N N N N N N -5.183 6.803  8.909  -5.292 -2.371 0.182  H2  A1EY3 22 
A1EY3 H3  H3  H 0 1 N N N N N N -0.562 7.741  16.360 2.776  2.185  -0.247 H3  A1EY3 23 
A1EY3 H4  H4  H 0 1 N N N N N N -2.587 7.288  15.312 0.882  1.988  -1.633 H4  A1EY3 24 
A1EY3 H5  H5  H 0 1 N N N N N N -4.065 7.399  13.346 -1.515 1.485  -1.873 H5  A1EY3 25 
A1EY3 H6  H6  H 0 1 N N N N N N -1.425 10.229 11.537 -1.479 -0.434 1.957  H6  A1EY3 26 
A1EY3 H7  H7  H 0 1 N N N N N N 0.041  10.133 13.518 0.919  0.072  2.178  H7  A1EY3 27 
A1EY3 H8  H8  H 0 1 N N N N N N -5.049 11.060 9.008  -6.033 1.698  -0.861 H8  A1EY3 28 
A1EY3 H9  H9  H 0 1 N N N N N N -5.812 8.978  7.929  -6.858 -0.582 -0.445 H9  A1EY3 29 
A1EY3 H10 H10 H 0 1 N N N N N N 0.968  11.592 19.154 4.361  -2.786 0.945  H10 A1EY3 30 
A1EY3 H11 H11 H 0 1 N N N N N N -1.266 12.832 18.571 5.354  -2.342 -1.369 H11 A1EY3 31 
A1EY3 H12 H12 H 0 1 N N N N N N 1.709  8.429  16.095 2.556  1.035  2.459  H12 A1EY3 32 
A1EY3 H13 H13 H 0 1 N N N N N N 1.159  7.657  14.765 3.759  2.048  1.919  H13 A1EY3 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 
A1EY3 C12 C13 DOUB Y N 1  
A1EY3 C12 C11 SING Y N 2  
A1EY3 C13 C14 SING Y N 3  
A1EY3 C11 C10 DOUB Y N 4  
A1EY3 C14 F15 SING N N 5  
A1EY3 C14 C09 DOUB Y N 6  
A1EY3 C10 C09 SING Y N 7  
A1EY3 C09 C06 SING N N 8  
A1EY3 C06 C07 DOUB Y N 9  
A1EY3 C06 C05 SING Y N 10 
A1EY3 C07 C08 SING Y N 11 
A1EY3 C05 C04 DOUB Y N 12 
A1EY3 C08 C03 DOUB Y N 13 
A1EY3 C04 C03 SING Y N 14 
A1EY3 C03 C02 SING N N 15 
A1EY3 N01 C02 SING N N 16 
A1EY3 C02 C16 SING N N 17 
A1EY3 C16 S20 SING Y N 18 
A1EY3 C16 N17 DOUB Y N 19 
A1EY3 S20 C19 SING Y N 20 
A1EY3 N17 C18 SING Y N 21 
A1EY3 C19 C18 DOUB Y N 22 
A1EY3 C10 H1  SING N N 23 
A1EY3 C13 H2  SING N N 24 
A1EY3 C02 H3  SING N N 25 
A1EY3 C04 H4  SING N N 26 
A1EY3 C05 H5  SING N N 27 
A1EY3 C07 H6  SING N N 28 
A1EY3 C08 H7  SING N N 29 
A1EY3 C11 H8  SING N N 30 
A1EY3 C12 H9  SING N N 31 
A1EY3 C18 H10 SING N N 32 
A1EY3 C19 H11 SING N N 33 
A1EY3 N01 H12 SING N N 34 
A1EY3 N01 H13 SING N N 35 
# 
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 
A1EY3 InChI            InChI                1.06  "InChI=1S/C16H13FN2S/c17-14-4-2-1-3-13(14)11-5-7-12(8-6-11)15(18)16-19-9-10-20-16/h1-10,15H,18H2/t15-/m1/s1" 
A1EY3 InChIKey         InChI                1.06  AJZPKLAJMBTWQD-OAHLLOKOSA-N                                                                                  
A1EY3 SMILES_CANONICAL CACTVS               3.385 "N[C@H](c1ccc(cc1)c2ccccc2F)c3sccn3"                                                                         
A1EY3 SMILES           CACTVS               3.385 "N[CH](c1ccc(cc1)c2ccccc2F)c3sccn3"                                                                          
A1EY3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2ccc(cc2)[C@H](c3nccs3)N)F"                                                                     
A1EY3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2ccc(cc2)C(c3nccs3)N)F"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1EY3 
_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        "(~{R})-[4-(2-fluorophenyl)phenyl]-(1,3-thiazol-2-yl)methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EY3 "Create component" 2025-10-16 PDBC 
A1EY3 "Initial release"  2025-10-29 RCSB 
# 
