data_A1EY4
# 
_chem_comp.id                                    A1EY4 
_chem_comp.name                                  "(3~{S})-~{N}-[(~{R})-(4-phenylphenyl)-thiophen-2-yl-methyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 N2 O 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                        376.514 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EY4 
_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        9X55 
_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 
A1EY4 C4  C1  C 0 1 Y N N N N N -5.317 7.732  9.758  6.409  -1.704 1.398  C4  A1EY4 1  
A1EY4 C5  C2  C 0 1 Y N N N N N -5.830 9.985  10.391 6.906  -1.130 -0.878 C5  A1EY4 2  
A1EY4 C6  C3  C 0 1 Y N N N N N -5.906 8.952  9.473  7.310  -1.618 0.352  C6  A1EY4 3  
A1EY4 C7  C4  C 0 1 Y N N N N N -3.839 8.380  13.196 3.283  -0.376 -0.214 C7  A1EY4 4  
A1EY4 C8  C5  C 0 1 Y N N N N N -2.667 9.076  13.443 2.871  0.120  -1.449 C8  A1EY4 5  
A1EY4 C10 C6  C 0 1 Y N N N N N -2.000 8.902  14.644 1.564  0.525  -1.626 C10 A1EY4 6  
A1EY4 C13 C7  C 0 1 N N R N N N -1.772 7.843  16.926 -0.764 0.884  -0.780 C13 A1EY4 7  
A1EY4 C15 C8  C 0 1 Y N N N N N -2.459 10.315 17.502 -0.952 3.397  -0.916 C15 A1EY4 8  
A1EY4 C17 C9  C 0 1 Y N N N N N -2.543 11.243 18.588 -1.134 4.550  -0.173 C17 A1EY4 9  
A1EY4 C20 C10 C 0 1 N N N N N N 0.132  6.292  16.749 -2.939 -0.181 -0.516 C20 A1EY4 10 
A1EY4 C22 C11 C 0 1 N N S N N N 1.617  5.915  16.473 -3.867 -1.140 0.186  C22 A1EY4 11 
A1EY4 C24 C12 C 0 1 N N N N N N 1.706  4.451  16.781 -5.244 -1.099 -0.482 C24 A1EY4 12 
A1EY4 C26 C13 C 0 1 N N N N N N 1.910  3.531  15.636 -6.162 -2.119 0.198  C26 A1EY4 13 
A1EY4 C1  C14 C 0 1 Y N N N N N -4.573 8.576  11.872 4.689  -0.807 -0.016 C1  A1EY4 14 
A1EY4 C11 C15 C 0 1 Y N N N N N -3.681 7.336  15.350 1.066  -0.053 0.648  C11 A1EY4 15 
A1EY4 C12 C16 C 0 1 Y N N N N N -2.510 8.037  15.600 0.663  0.440  -0.580 C12 A1EY4 16 
A1EY4 C14 C17 C 0 1 Y N N N N N -1.976 9.043  17.850 -0.944 2.266  -0.208 C14 A1EY4 17 
A1EY4 C18 C18 C 0 1 Y N N N N N -2.126 10.711 19.820 -1.274 4.356  1.140  C18 A1EY4 18 
A1EY4 C2  C19 C 0 1 Y N N N N N -4.647 7.543  10.955 5.100  -1.304 1.219  C2  A1EY4 19 
A1EY4 C23 C20 C 0 1 N N N N N N 1.967  6.383  15.039 -3.301 -2.559 0.092  C23 A1EY4 20 
A1EY4 C27 C21 C 0 1 N N N N N N 1.393  4.100  14.311 -5.530 -3.510 0.104  C27 A1EY4 21 
A1EY4 C3  C22 C 0 1 Y N N N N N -5.163 9.797  11.590 5.599  -0.727 -1.067 C3  A1EY4 22 
A1EY4 C9  C23 C 0 1 Y N N N N N -4.348 7.510  14.147 2.371  -0.461 0.836  C9  A1EY4 23 
A1EY4 N19 N1  N 0 1 N N N N N N -0.359 7.651  16.648 -1.665 -0.048 -0.097 N19 A1EY4 24 
A1EY4 N25 N2  N 0 1 N N N N N N 2.135  5.344  13.994 -4.215 -3.496 0.757  N25 A1EY4 25 
A1EY4 O21 O1  O 0 1 N N N N N N -0.625 5.434  17.048 -3.340 0.470  -1.457 O21 A1EY4 26 
A1EY4 S16 S1  S 0 1 Y N N N N N -1.670 9.111  19.513 -1.176 2.637  1.496  S16 A1EY4 27 
A1EY4 H1  H1  H 0 1 N N N N N N -5.380 6.924  9.044  6.729  -2.089 2.355  H1  A1EY4 28 
A1EY4 H2  H2  H 0 1 N N N N N N -6.291 10.937 10.172 7.612  -1.069 -1.692 H2  A1EY4 29 
A1EY4 H3  H3  H 0 1 N N N N N N -6.424 9.097  8.536  8.333  -1.932 0.496  H3  A1EY4 30 
A1EY4 H4  H4  H 0 1 N N N N N N -2.274 9.754  12.700 3.574  0.188  -2.266 H4  A1EY4 31 
A1EY4 H5  H5  H 0 1 N N N N N N -1.083 9.440  14.836 1.243  0.910  -2.583 H5  A1EY4 32 
A1EY4 H6  H6  H 0 1 N N N N N N -2.174 6.947  17.422 -0.994 0.898  -1.845 H6  A1EY4 33 
A1EY4 H7  H7  H 0 1 N N N N N N -2.745 10.573 16.493 -0.831 3.410  -1.989 H7  A1EY4 34 
A1EY4 H8  H8  H 0 1 N N N N N N -2.894 12.258 18.472 -1.161 5.532  -0.621 H8  A1EY4 35 
A1EY4 H9  H9  H 0 1 N N N N N N 2.250  6.469  17.182 -3.961 -0.853 1.233  H9  A1EY4 36 
A1EY4 H10 H10 H 0 1 N N N N N N 0.769  4.159  17.278 -5.669 -0.101 -0.380 H10 A1EY4 37 
A1EY4 H11 H11 H 0 1 N N N N N N 2.548  4.309  17.474 -5.144 -1.346 -1.539 H11 A1EY4 38 
A1EY4 H12 H12 H 0 1 N N N N N N 1.380  2.590  15.844 -6.293 -1.849 1.246  H12 A1EY4 39 
A1EY4 H13 H13 H 0 1 N N N N N N 2.987  3.331  15.535 -7.132 -2.125 -0.300 H13 A1EY4 40 
A1EY4 H14 H14 H 0 1 N N N N N N -4.073 6.656  16.092 0.358  -0.117 1.461  H14 A1EY4 41 
A1EY4 H15 H15 H 0 1 N N N N N N -2.102 11.221 20.772 -1.424 5.136  1.871  H15 A1EY4 42 
A1EY4 H16 H16 H 0 1 N N N N N N -4.184 6.592  11.172 4.397  -1.375 2.035  H16 A1EY4 43 
A1EY4 H17 H17 H 0 1 N N N N N N 2.911  6.944  15.098 -3.194 -2.838 -0.956 H17 A1EY4 44 
A1EY4 H18 H18 H 0 1 N N N N N N 1.161  7.055  14.707 -2.327 -2.594 0.579  H18 A1EY4 45 
A1EY4 H19 H19 H 0 1 N N N N N N 0.320  4.324  14.400 -6.174 -4.235 0.600  H19 A1EY4 46 
A1EY4 H20 H20 H 0 1 N N N N N N 1.548  3.364  13.509 -5.412 -3.785 -0.944 H20 A1EY4 47 
A1EY4 H21 H21 H 0 1 N N N N N N -5.103 10.603 12.306 5.284  -0.351 -2.029 H21 A1EY4 48 
A1EY4 H22 H22 H 0 1 N N N N N N -5.262 6.969  13.952 2.684  -0.845 1.796  H22 A1EY4 49 
A1EY4 H23 H23 H 0 1 N N N N N N 0.240  8.413  16.401 -1.345 -0.569 0.655  H23 A1EY4 50 
A1EY4 H24 H24 H 0 1 N N N N N N 3.107  5.126  13.911 -4.301 -3.281 1.740  H24 A1EY4 51 
# 
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 
A1EY4 C6  C4  DOUB Y N 1  
A1EY4 C6  C5  SING Y N 2  
A1EY4 C4  C2  SING Y N 3  
A1EY4 C5  C3  DOUB Y N 4  
A1EY4 C2  C1  DOUB Y N 5  
A1EY4 C3  C1  SING Y N 6  
A1EY4 C1  C7  SING N N 7  
A1EY4 C7  C8  DOUB Y N 8  
A1EY4 C7  C9  SING Y N 9  
A1EY4 C8  C10 SING Y N 10 
A1EY4 N25 C27 SING N N 11 
A1EY4 N25 C23 SING N N 12 
A1EY4 C9  C11 DOUB Y N 13 
A1EY4 C27 C26 SING N N 14 
A1EY4 C10 C12 DOUB Y N 15 
A1EY4 C23 C22 SING N N 16 
A1EY4 C11 C12 SING Y N 17 
A1EY4 C12 C13 SING N N 18 
A1EY4 C26 C24 SING N N 19 
A1EY4 C22 C20 SING N N 20 
A1EY4 C22 C24 SING N N 21 
A1EY4 N19 C20 SING N N 22 
A1EY4 N19 C13 SING N N 23 
A1EY4 C20 O21 DOUB N N 24 
A1EY4 C13 C14 SING N N 25 
A1EY4 C15 C14 DOUB Y N 26 
A1EY4 C15 C17 SING Y N 27 
A1EY4 C14 S16 SING Y N 28 
A1EY4 C17 C18 DOUB Y N 29 
A1EY4 S16 C18 SING Y N 30 
A1EY4 C4  H1  SING N N 31 
A1EY4 C5  H2  SING N N 32 
A1EY4 C6  H3  SING N N 33 
A1EY4 C8  H4  SING N N 34 
A1EY4 C10 H5  SING N N 35 
A1EY4 C13 H6  SING N N 36 
A1EY4 C15 H7  SING N N 37 
A1EY4 C17 H8  SING N N 38 
A1EY4 C22 H9  SING N N 39 
A1EY4 C24 H10 SING N N 40 
A1EY4 C24 H11 SING N N 41 
A1EY4 C26 H12 SING N N 42 
A1EY4 C26 H13 SING N N 43 
A1EY4 C11 H14 SING N N 44 
A1EY4 C18 H15 SING N N 45 
A1EY4 C2  H16 SING N N 46 
A1EY4 C23 H17 SING N N 47 
A1EY4 C23 H18 SING N N 48 
A1EY4 C27 H19 SING N N 49 
A1EY4 C27 H20 SING N N 50 
A1EY4 C3  H21 SING N N 51 
A1EY4 C9  H22 SING N N 52 
A1EY4 N19 H23 SING N N 53 
A1EY4 N25 H24 SING N N 54 
# 
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 
A1EY4 InChI            InChI                1.06  "InChI=1S/C23H24N2OS/c26-23(20-8-4-14-24-16-20)25-22(21-9-5-15-27-21)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-3,5-7,9-13,15,20,22,24H,4,8,14,16H2,(H,25,26)/t20-,22+/m0/s1" 
A1EY4 InChIKey         InChI                1.06  ZEHKTRSFTWNPFP-RBBKRZOGSA-N                                                                                                                                                
A1EY4 SMILES_CANONICAL CACTVS               3.385 "O=C(N[C@@H](c1sccc1)c2ccc(cc2)c3ccccc3)[C@H]4CCCNC4"                                                                                                                      
A1EY4 SMILES           CACTVS               3.385 "O=C(N[CH](c1sccc1)c2ccc(cc2)c3ccccc3)[CH]4CCCNC4"                                                                                                                         
A1EY4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)[C@H](c3cccs3)NC(=O)[C@H]4CCCNC4"                                                                                                                     
A1EY4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)C(c3cccs3)NC(=O)C4CCCNC4"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1EY4 
_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~{S})-~{N}-[(~{R})-(4-phenylphenyl)-thiophen-2-yl-methyl]piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EY4 "Create component" 2025-10-16 PDBC 
A1EY4 "Initial release"  2025-10-29 RCSB 
# 
