data_A1EY2
# 
_chem_comp.id                                    A1EY2 
_chem_comp.name                                  "(~{R})-(4-phenylphenyl)-thiophen-2-yl-methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N 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                        265.373 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EY2 
_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        9X59 
_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 
A1EY2 C10 C1  C 0 1 Y N N N N N -4.319 7.292  10.892 -3.815 1.197  -0.453 C10 A1EY2 1  
A1EY2 C13 C2  C 0 1 Y N N N N N -5.019 9.686  9.727  -5.363 -0.563 1.028  C13 A1EY2 2  
A1EY2 C15 C3  C 0 1 Y N N N N N -0.703 9.338  16.988 3.159  -0.356 0.069  C15 A1EY2 3  
A1EY2 C17 C4  C 0 1 Y N N N N N -1.382 11.440 17.780 4.452  0.069  1.913  C17 A1EY2 4  
A1EY2 C02 C5  C 0 1 N N R N N N -0.549 8.141  16.049 2.309  -1.142 -0.895 C02 A1EY2 5  
A1EY2 C03 C6  C 0 1 Y N N N N N -1.432 8.258  14.802 0.854  -0.836 -0.646 C03 A1EY2 6  
A1EY2 C04 C7  C 0 1 Y N N N N N -2.667 7.635  14.789 0.080  -1.716 0.088  C04 A1EY2 7  
A1EY2 C05 C8  C 0 1 Y N N N N N -3.483 7.720  13.672 -1.252 -1.440 0.319  C05 A1EY2 8  
A1EY2 C06 C9  C 0 1 Y N N N N N -3.054 8.429  12.562 -1.818 -0.272 -0.189 C06 A1EY2 9  
A1EY2 C07 C10 C 0 1 Y N N N N N -1.813 9.051  12.561 -1.033 0.611  -0.928 C07 A1EY2 10 
A1EY2 C08 C11 C 0 1 Y N N N N N -1.001 8.965  13.682 0.299  0.328  -1.149 C08 A1EY2 11 
A1EY2 C09 C12 C 0 1 Y N N N N N -3.869 8.485  11.440 -3.250 0.029  0.055  C09 A1EY2 12 
A1EY2 C11 C13 C 0 1 Y N N N N N -5.124 7.292  9.769  -5.147 1.475  -0.218 C11 A1EY2 13 
A1EY2 C12 C14 C 0 1 Y N N N N N -5.473 8.497  9.183  -5.919 0.598  0.521  C12 A1EY2 14 
A1EY2 C14 C15 C 0 1 Y N N N N N -4.213 9.687  10.855 -4.034 -0.854 0.794  C14 A1EY2 15 
A1EY2 C16 C16 C 0 1 Y N N N N N -1.401 10.507 16.758 3.703  -0.841 1.187  C16 A1EY2 16 
A1EY2 C18 C17 C 0 1 Y N N N N N -0.664 11.072 18.901 4.510  1.295  1.390  C18 A1EY2 17 
A1EY2 N01 N1  N 0 1 N N N N N N 0.838  8.018  15.635 2.659  -0.770 -2.272 N01 A1EY2 18 
A1EY2 S19 S1  S 0 1 Y N N N N N -0.035 9.500  18.567 3.592  1.339  -0.110 S19 A1EY2 19 
A1EY2 H1  H1  H 0 1 N N N N N N -4.037 6.354  11.348 -3.212 1.885  -1.026 H1  A1EY2 20 
A1EY2 H2  H2  H 0 1 N N N N N N -5.296 10.623 9.268  -5.972 -1.247 1.601  H2  A1EY2 21 
A1EY2 H3  H3  H 0 1 N N N N N N -1.893 12.389 17.706 4.944  -0.191 2.839  H3  A1EY2 22 
A1EY2 H4  H4  H 0 1 N N N N N N -0.846 7.234  16.596 2.485  -2.207 -0.750 H4  A1EY2 23 
A1EY2 H5  H5  H 0 1 N N N N N N -2.997 7.079  15.654 0.519  -2.621 0.481  H5  A1EY2 24 
A1EY2 H6  H6  H 0 1 N N N N N N -4.448 7.236  13.667 -1.856 -2.128 0.892  H6  A1EY2 25 
A1EY2 H7  H7  H 0 1 N N N N N N -1.481 9.599  11.692 -1.467 1.517  -1.325 H7  A1EY2 26 
A1EY2 H8  H8  H 0 1 N N N N N N -0.034 9.446  13.687 0.908  1.012  -1.721 H8  A1EY2 27 
A1EY2 H9  H9  H 0 1 N N N N N N -5.478 6.361  9.352  -5.586 2.380  -0.611 H9  A1EY2 28 
A1EY2 H10 H10 H 0 1 N N N N N N -6.099 8.509  8.303  -6.959 0.821  0.707  H10 A1EY2 29 
A1EY2 H11 H11 H 0 1 N N N N N N -3.858 10.618 11.271 -3.601 -1.760 1.191  H11 A1EY2 30 
A1EY2 H12 H12 H 0 1 N N N N N N -1.931 10.683 15.834 3.570  -1.865 1.500  H12 A1EY2 31 
A1EY2 H13 H13 H 0 1 N N N N N N -0.525 11.650 19.803 5.039  2.131  1.821  H13 A1EY2 32 
A1EY2 H14 H14 H 0 1 N N N N N N 1.422  7.941  16.443 2.504  0.214  -2.432 H14 A1EY2 33 
A1EY2 H15 H15 H 0 1 N N N N N N 0.945  7.202  15.067 3.612  -1.025 -2.484 H15 A1EY2 34 
# 
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 
A1EY2 C12 C13 DOUB Y N 1  
A1EY2 C12 C11 SING Y N 2  
A1EY2 C13 C14 SING Y N 3  
A1EY2 C11 C10 DOUB Y N 4  
A1EY2 C14 C09 DOUB Y N 5  
A1EY2 C10 C09 SING Y N 6  
A1EY2 C09 C06 SING N N 7  
A1EY2 C07 C06 DOUB Y N 8  
A1EY2 C07 C08 SING Y N 9  
A1EY2 C06 C05 SING Y N 10 
A1EY2 C05 C04 DOUB Y N 11 
A1EY2 C08 C03 DOUB Y N 12 
A1EY2 C04 C03 SING Y N 13 
A1EY2 C03 C02 SING N N 14 
A1EY2 N01 C02 SING N N 15 
A1EY2 C02 C15 SING N N 16 
A1EY2 C16 C15 DOUB Y N 17 
A1EY2 C16 C17 SING Y N 18 
A1EY2 C15 S19 SING Y N 19 
A1EY2 C17 C18 DOUB Y N 20 
A1EY2 S19 C18 SING Y N 21 
A1EY2 C10 H1  SING N N 22 
A1EY2 C13 H2  SING N N 23 
A1EY2 C17 H3  SING N N 24 
A1EY2 C02 H4  SING N N 25 
A1EY2 C04 H5  SING N N 26 
A1EY2 C05 H6  SING N N 27 
A1EY2 C07 H7  SING N N 28 
A1EY2 C08 H8  SING N N 29 
A1EY2 C11 H9  SING N N 30 
A1EY2 C12 H10 SING N N 31 
A1EY2 C14 H11 SING N N 32 
A1EY2 C16 H12 SING N N 33 
A1EY2 C18 H13 SING N N 34 
A1EY2 N01 H14 SING N N 35 
A1EY2 N01 H15 SING N N 36 
# 
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 
A1EY2 InChI            InChI                1.06  "InChI=1S/C17H15NS/c18-17(16-7-4-12-19-16)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-12,17H,18H2/t17-/m1/s1" 
A1EY2 InChIKey         InChI                1.06  CQWKOKBTUCNXOR-QGZVFWFLSA-N                                                                             
A1EY2 SMILES_CANONICAL CACTVS               3.385 "N[C@@H](c1sccc1)c2ccc(cc2)c3ccccc3"                                                                    
A1EY2 SMILES           CACTVS               3.385 "N[CH](c1sccc1)c2ccc(cc2)c3ccccc3"                                                                      
A1EY2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)[C@H](c3cccs3)N"                                                                   
A1EY2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)C(c3cccs3)N"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EY2 
_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-phenylphenyl)-thiophen-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 
A1EY2 "Create component" 2025-10-16 PDBC 
A1EY2 "Initial release"  2025-10-29 RCSB 
# 
