data_A1EY5
# 
_chem_comp.id                                    A1EY5 
_chem_comp.name                                  "(3~{R})-~{N}-[2-oxidanylidene-2-[[(~{R})-(4-phenylphenyl)-thiophen-2-yl-methyl]amino]ethyl]pyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 N3 O2 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                        419.539 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EY5 
_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        9X54 
_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 
A1EY5 C4  C1  C 0 1 Y N N N N N -5.372 7.851  9.883  7.352  -2.389 1.428  C4  A1EY5 1  
A1EY5 C5  C2  C 0 1 Y N N N N N -5.612 10.232 10.144 7.771  -2.187 -0.925 C5  A1EY5 2  
A1EY5 C6  C3  C 0 1 Y N N N N N -5.788 9.078  9.389  8.183  -2.572 0.338  C6  A1EY5 3  
A1EY5 C7  C4  C 0 1 Y N N N N N -3.931 8.805  13.237 4.347  -0.814 -0.194 C7  A1EY5 4  
A1EY5 C8  C5  C 0 1 Y N N N N N -2.849 9.623  13.528 3.929  -0.420 -1.463 C8  A1EY5 5  
A1EY5 C10 C6  C 0 1 Y N N N N N -2.200 9.501  14.753 2.684  0.154  -1.629 C10 A1EY5 6  
A1EY5 C13 C7  C 0 1 N N R N N N -1.954 8.400  17.023 0.496  0.964  -0.726 C13 A1EY5 7  
A1EY5 C15 C8  C 0 1 Y N N N N N -2.214 9.563  17.983 0.556  2.419  -0.336 C15 A1EY5 8  
A1EY5 C17 C9  C 0 1 Y N N N N N -2.668 10.848 17.667 0.658  3.440  -1.189 C17 A1EY5 9  
A1EY5 C20 C10 C 0 1 N N N N N N 0.193  7.109  16.896 -1.788 0.283  -0.218 C20 A1EY5 10 
A1EY5 C22 C11 C 0 1 N N N N N N 1.712  7.196  16.765 -2.794 -0.428 0.650  C22 A1EY5 11 
A1EY5 C24 C12 C 0 1 N N N N N N 2.271  5.706  14.874 -5.197 -0.826 0.686  C24 A1EY5 12 
A1EY5 C26 C13 C 0 1 N N R N N N 2.956  4.370  14.275 -6.574 -0.663 0.095  C26 A1EY5 13 
A1EY5 C28 C14 C 0 1 N N N N N N 1.980  3.120  14.502 -6.631 -1.293 -1.309 C28 A1EY5 14 
A1EY5 C1  C15 C 0 1 Y N N N N N -4.610 8.929  11.885 5.687  -1.426 -0.008 C1  A1EY5 15 
A1EY5 C11 C16 C 0 1 Y N N N N N -3.726 7.735  15.366 2.264  -0.053 0.724  C11 A1EY5 16 
A1EY5 C12 C17 C 0 1 Y N N N N N -2.650 8.563  15.671 1.854  0.337  -0.538 C12 A1EY5 17 
A1EY5 C18 C18 C 0 1 Y N N N N N -2.450 11.135 20.027 0.626  4.686  0.734  C18 A1EY5 18 
A1EY5 C19 C19 C 0 1 Y N N N N N -2.809 11.724 18.791 0.696  4.691  -0.598 C19 A1EY5 19 
A1EY5 C2  C20 C 0 1 Y N N N N N -4.772 7.775  11.129 6.105  -1.820 1.261  C2  A1EY5 20 
A1EY5 C27 C21 C 0 1 N N N N N N 3.103  4.473  13.015 -7.613 -1.445 0.932  C27 A1EY5 21 
A1EY5 C29 C22 C 0 1 N N N N N N 3.062  2.910  12.475 -8.554 -2.036 -0.148 C29 A1EY5 22 
A1EY5 C3  C23 C 0 1 Y N N N N N -5.016 10.165 11.398 6.526  -1.617 -1.103 C3  A1EY5 23 
A1EY5 C9  C24 C 0 1 Y N N N N N -4.368 7.855  14.143 3.506  -0.627 0.901  C9  A1EY5 24 
A1EY5 N14 N1  N 0 1 N N N N N N -0.518 8.361  16.867 -0.482 0.273  0.117  N14 A1EY5 25 
A1EY5 N23 N2  N 0 1 N N N N N N 2.322  5.974  16.287 -4.132 -0.270 0.076  N23 A1EY5 26 
A1EY5 N30 N3  N 0 1 N N N N N N 2.277  2.222  13.305 -7.624 -2.388 -1.252 N30 A1EY5 27 
A1EY5 O21 O1  O 0 1 N N N N N N -0.397 6.082  17.015 -2.152 0.865  -1.217 O21 A1EY5 28 
A1EY5 O25 O2  O 0 1 N N N N N N 1.725  6.475  14.156 -5.048 -1.457 1.711  O25 A1EY5 29 
A1EY5 S16 S1  S 0 1 Y N N N N N -1.972 9.553  19.667 0.496  3.030  1.312  S16 A1EY5 30 
A1EY5 H1  H1  H 0 1 N N N N N N -5.516 6.955  9.297  7.677  -2.695 2.411  H1  A1EY5 31 
A1EY5 H2  H2  H 0 1 N N N N N N -5.940 11.185 9.755  8.422  -2.335 -1.773 H2  A1EY5 32 
A1EY5 H3  H3  H 0 1 N N N N N N -6.250 9.137  8.415  9.157  -3.017 0.473  H3  A1EY5 33 
A1EY5 H4  H4  H 0 1 N N N N N N -2.511 10.352 12.806 4.577  -0.562 -2.315 H4  A1EY5 34 
A1EY5 H5  H5  H 0 1 N N N N N N -1.354 10.130 14.987 2.359  0.460  -2.612 H5  A1EY5 35 
A1EY5 H6  H6  H 0 1 N N N N N N -2.305 7.469  17.492 0.198  0.880  -1.771 H6  A1EY5 36 
A1EY5 H7  H7  H 0 1 N N N N N N -2.894 11.155 16.656 0.706  3.300  -2.259 H7  A1EY5 37 
A1EY5 H8  H8  H 0 1 N N N N N N 2.134  7.432  17.753 -2.544 -1.488 0.702  H8  A1EY5 38 
A1EY5 H9  H9  H 0 1 N N N N N N 1.955  8.005  16.060 -2.776 -0.001 1.653  H9  A1EY5 39 
A1EY5 H10 H10 H 0 1 N N N N N N 3.895  4.186  14.817 -6.842 0.393  0.047  H10 A1EY5 40 
A1EY5 H11 H11 H 0 1 N N N N N N 0.927  3.438  14.505 -6.943 -0.546 -2.039 H11 A1EY5 41 
A1EY5 H12 H12 H 0 1 N N N N N N 2.211  2.606  15.447 -5.652 -1.689 -1.578 H12 A1EY5 42 
A1EY5 H13 H13 H 0 1 N N N N N N -4.061 6.999  16.082 1.611  0.093  1.572  H13 A1EY5 43 
A1EY5 H14 H14 H 0 1 N N N N N N -2.476 11.601 21.001 0.642  5.565  1.361  H14 A1EY5 44 
A1EY5 H15 H15 H 0 1 N N N N N N -3.158 12.742 18.704 0.777  5.602  -1.172 H15 A1EY5 45 
A1EY5 H16 H16 H 0 1 N N N N N N -4.432 6.824  11.511 5.455  -1.682 2.113  H16 A1EY5 46 
A1EY5 H17 H17 H 0 1 N N N N N N 4.066  4.945  12.772 -7.130 -2.240 1.500  H17 A1EY5 47 
A1EY5 H18 H18 H 0 1 N N N N N N 2.285  5.060  12.573 -8.157 -0.774 1.596  H18 A1EY5 48 
A1EY5 H19 H19 H 0 1 N N N N N N 2.652  2.875  11.455 -9.060 -2.925 0.227  H19 A1EY5 49 
A1EY5 H20 H20 H 0 1 N N N N N N 4.076  2.485  12.478 -9.277 -1.290 -0.478 H20 A1EY5 50 
A1EY5 H21 H21 H 0 1 N N N N N N -4.871 11.060 11.985 6.203  -1.320 -2.090 H21 A1EY5 51 
A1EY5 H22 H22 H 0 1 N N N N N N -5.202 7.213  13.900 3.825  -0.932 1.887  H22 A1EY5 52 
A1EY5 H23 H23 H 0 1 N N N N N N -0.012 9.214  16.737 -0.190 -0.193 0.917  H23 A1EY5 53 
A1EY5 H24 H24 H 0 1 N N N N N N 2.764  5.337  16.918 -4.252 0.235  -0.744 H24 A1EY5 54 
A1EY5 H25 H25 H 0 1 N N N N N N 1.425  1.975  12.843 -7.175 -3.275 -1.078 H25 A1EY5 55 
# 
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 
A1EY5 C6  C4  DOUB Y N 1  
A1EY5 C6  C5  SING Y N 2  
A1EY5 C4  C2  SING Y N 3  
A1EY5 C5  C3  DOUB Y N 4  
A1EY5 C2  C1  DOUB Y N 5  
A1EY5 C3  C1  SING Y N 6  
A1EY5 C1  C7  SING N N 7  
A1EY5 C29 C27 SING N N 8  
A1EY5 C29 N30 SING N N 9  
A1EY5 C27 C26 SING N N 10 
A1EY5 C7  C8  DOUB Y N 11 
A1EY5 C7  C9  SING Y N 12 
A1EY5 N30 C28 SING N N 13 
A1EY5 C8  C10 SING Y N 14 
A1EY5 C9  C11 DOUB Y N 15 
A1EY5 O25 C24 DOUB N N 16 
A1EY5 C26 C28 SING N N 17 
A1EY5 C26 C24 SING N N 18 
A1EY5 C10 C12 DOUB Y N 19 
A1EY5 C24 N23 SING N N 20 
A1EY5 C11 C12 SING Y N 21 
A1EY5 C12 C13 SING N N 22 
A1EY5 N23 C22 SING N N 23 
A1EY5 C22 C20 SING N N 24 
A1EY5 N14 C20 SING N N 25 
A1EY5 N14 C13 SING N N 26 
A1EY5 C20 O21 DOUB N N 27 
A1EY5 C13 C15 SING N N 28 
A1EY5 C17 C15 DOUB Y N 29 
A1EY5 C17 C19 SING Y N 30 
A1EY5 C15 S16 SING Y N 31 
A1EY5 C19 C18 DOUB Y N 32 
A1EY5 S16 C18 SING Y N 33 
A1EY5 C4  H1  SING N N 34 
A1EY5 C5  H2  SING N N 35 
A1EY5 C6  H3  SING N N 36 
A1EY5 C8  H4  SING N N 37 
A1EY5 C10 H5  SING N N 38 
A1EY5 C13 H6  SING N N 39 
A1EY5 C17 H7  SING N N 40 
A1EY5 C22 H8  SING N N 41 
A1EY5 C22 H9  SING N N 42 
A1EY5 C26 H10 SING N N 43 
A1EY5 C28 H11 SING N N 44 
A1EY5 C28 H12 SING N N 45 
A1EY5 C11 H13 SING N N 46 
A1EY5 C18 H14 SING N N 47 
A1EY5 C19 H15 SING N N 48 
A1EY5 C2  H16 SING N N 49 
A1EY5 C27 H17 SING N N 50 
A1EY5 C27 H18 SING N N 51 
A1EY5 C29 H19 SING N N 52 
A1EY5 C29 H20 SING N N 53 
A1EY5 C3  H21 SING N N 54 
A1EY5 C9  H22 SING N N 55 
A1EY5 N14 H23 SING N N 56 
A1EY5 N23 H24 SING N N 57 
A1EY5 N30 H25 SING N N 58 
# 
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 
A1EY5 InChI            InChI                1.06  "InChI=1S/C24H25N3O2S/c28-22(16-26-24(29)20-12-13-25-15-20)27-23(21-7-4-14-30-21)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-11,14,20,23,25H,12-13,15-16H2,(H,26,29)(H,27,28)/t20-,23-/m1/s1" 
A1EY5 InChIKey         InChI                1.06  GCXGKCMCRJHICH-NFBKMPQASA-N                                                                                                                                                             
A1EY5 SMILES_CANONICAL CACTVS               3.385 "O=C(CNC(=O)[C@@H]1CCNC1)N[C@@H](c2sccc2)c3ccc(cc3)c4ccccc4"                                                                                                                            
A1EY5 SMILES           CACTVS               3.385 "O=C(CNC(=O)[CH]1CCNC1)N[CH](c2sccc2)c3ccc(cc3)c4ccccc4"                                                                                                                                
A1EY5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)[C@H](c3cccs3)NC(=O)CNC(=O)[C@@H]4CCNC4"                                                                                                                           
A1EY5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)C(c3cccs3)NC(=O)CNC(=O)C4CCNC4"                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1EY5 
_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~{R})-~{N}-[2-oxidanylidene-2-[[(~{R})-(4-phenylphenyl)-thiophen-2-yl-methyl]amino]ethyl]pyrrolidine-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 
A1EY5 "Create component" 2025-10-16 PDBC 
A1EY5 "Initial release"  2025-10-29 RCSB 
# 
