data_A1EY6
# 
_chem_comp.id                                    A1EY6 
_chem_comp.name                                  "(3~{R})-~{N}-[2-[[(~{R})-[4-(2-fluorophenyl)phenyl]-thiophen-2-yl-methyl]amino]-2-oxidanylidene-ethyl]pyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 F 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                        437.530 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EY6 
_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        9X53 
_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 
A1EY6 C4  C1  C 0 1 Y N N N N N 3.688  -8.044  15.430 -2.488 -0.206 -1.547 C4  A1EY6 1  
A1EY6 C5  C2  C 0 1 Y N N N N N 2.470  -8.664  15.631 -1.640 -0.458 -0.483 C5  A1EY6 2  
A1EY6 C6  C3  C 0 1 Y N N N N N 1.852  -9.361  14.612 -2.054 -0.204 0.813  C6  A1EY6 3  
A1EY6 C7  C4  C 0 1 N N R N N N 1.787  -8.539  17.003 -0.262 -1.011 -0.736 C7  A1EY6 4  
A1EY6 C8  C5  C 0 1 Y N N N N N 2.131  -9.683  17.935 -0.262 -2.497 -0.483 C8  A1EY6 5  
A1EY6 C10 C6  C 0 1 Y N N N N N 4.660  -7.778  11.101 -5.980 2.217  -0.475 C10 A1EY6 6  
A1EY6 C13 C7  C 0 1 Y N N N N N 5.277  -10.233 10.017 -7.627 1.007  1.399  C13 A1EY6 7  
A1EY6 C17 C8  C 0 1 Y N N N N N 2.791  -11.823 18.705 -0.316 -4.739 -0.956 C17 A1EY6 8  
A1EY6 C20 C9  C 0 1 N N N N N N -0.500 -7.462  16.986 1.999  -0.292 -0.178 C20 A1EY6 9  
A1EY6 C22 C10 C 0 1 N N N N N N -2.005 -7.629  16.790 2.985  0.374  0.746  C22 A1EY6 10 
A1EY6 C24 C11 C 0 1 N N N N N N -2.238 -5.992  14.933 5.372  0.861  0.806  C24 A1EY6 11 
A1EY6 C28 C12 C 0 1 N N N N N N -1.508 -3.575  14.163 6.779  1.570  -1.153 C28 A1EY6 12 
A1EY6 C1  C13 C 0 1 Y N N N N N 2.468  -9.464  13.364 -3.316 0.302  1.050  C1  A1EY6 13 
A1EY6 C11 C14 C 0 1 Y N N N N N 5.268  -7.843  9.851  -7.249 2.714  -0.243 C11 A1EY6 14 
A1EY6 C12 C15 C 0 1 Y N N N N N 5.577  -9.077  9.307  -8.069 2.111  0.692  C12 A1EY6 15 
A1EY6 C14 C16 C 0 1 Y N N N N N 4.677  -10.169 11.264 -6.365 0.498  1.172  C14 A1EY6 16 
A1EY6 C16 C17 C 0 1 Y N N N N N 2.492  -11.229 19.956 -0.232 -4.855 0.370  C16 A1EY6 17 
A1EY6 C18 C18 C 0 1 Y N N N N N 2.587  -10.957 17.586 -0.332 -3.437 -1.427 C18 A1EY6 18 
A1EY6 C2  C19 C 0 1 Y N N N N N 3.694  -8.844  13.165 -4.174 0.557  -0.018 C2  A1EY6 19 
A1EY6 C25 C20 C 0 1 N N R N N N -2.785 -4.636  14.411 6.748  0.808  0.195  C25 A1EY6 20 
A1EY6 C3  C21 C 0 1 Y N N N N N 4.307  -8.134  14.181 -3.750 0.305  -1.321 C3  A1EY6 21 
A1EY6 C30 C22 C 0 1 N N N N N N -3.270 -3.257  12.680 8.669  2.322  0.052  C30 A1EY6 22 
A1EY6 C31 C23 C 0 1 N N N N N N -3.380 -4.741  13.249 7.761  1.593  1.059  C31 A1EY6 23 
A1EY6 C9  C24 C 0 1 Y N N N N N 4.373  -8.936  11.803 -5.532 1.100  0.231  C9  A1EY6 24 
A1EY6 F27 F1  F 0 1 N N N N N N 4.347  -6.565  11.627 -5.178 2.807  -1.389 F27 A1EY6 25 
A1EY6 N19 N1  N 0 1 N N N N N N 0.356  -8.620  16.818 0.697  -0.364 0.163  N19 A1EY6 26 
A1EY6 N23 N2  N 0 1 N N N N N N -2.527 -6.373  16.298 4.323  0.323  0.152  N23 A1EY6 27 
A1EY6 N29 N3  N 0 1 N N N N N N -1.979 -2.636  13.355 8.210  1.941  -1.301 N29 A1EY6 28 
A1EY6 O21 O1  O 0 1 N N N N N N -0.047 -6.398  17.262 2.377  -0.763 -1.230 O21 A1EY6 29 
A1EY6 O26 O2  O 0 1 N N N N N N -1.589 -6.701  14.240 5.207  1.388  1.886  O26 A1EY6 30 
A1EY6 S15 S1  S 0 1 Y N N N N N 1.972  -9.651  19.641 -0.164 -3.256 1.100  S15 A1EY6 31 
A1EY6 H1  H1  H 0 1 N N N N N N 4.158  -7.494  16.232 -2.160 -0.406 -2.556 H1  A1EY6 32 
A1EY6 H2  H2  H 0 1 N N N N N N 0.892  -9.826  14.781 -1.388 -0.403 1.640  H2  A1EY6 33 
A1EY6 H3  H3  H 0 1 N N N N N N 2.068  -7.582  17.467 0.023  -0.819 -1.770 H3  A1EY6 34 
A1EY6 H4  H4  H 0 1 N N N N N N 5.515  -11.196 9.590  -8.273 0.540  2.128  H4  A1EY6 35 
A1EY6 H5  H5  H 0 1 N N N N N N 3.142  -12.840 18.606 -0.370 -5.595 -1.612 H5  A1EY6 36 
A1EY6 H6  H6  H 0 1 N N N N N N -2.482 -7.883  17.748 2.695  1.414  0.899  H6  A1EY6 37 
A1EY6 H7  H7  H 0 1 N N N N N N -2.201 -8.428  16.060 2.992  -0.145 1.704  H7  A1EY6 38 
A1EY6 H8  H8  H 0 1 N N N N N N -0.661 -4.096  13.694 6.464  0.920  -1.970 H8  A1EY6 39 
A1EY6 H9  H9  H 0 1 N N N N N N -1.184 -3.134  15.117 6.151  2.460  -1.107 H9  A1EY6 40 
A1EY6 H10 H10 H 0 1 N N N N N N 1.998  -10.018 12.565 -3.638 0.499  2.062  H10 A1EY6 41 
A1EY6 H11 H11 H 0 1 N N N N N N 5.497  -6.937  9.310  -7.600 3.576  -0.791 H11 A1EY6 42 
A1EY6 H12 H12 H 0 1 N N N N N N 6.048  -9.141  8.337  -9.060 2.502  0.871  H12 A1EY6 43 
A1EY6 H13 H13 H 0 1 N N N N N N 4.450  -11.074 11.808 -6.023 -0.366 1.722  H13 A1EY6 44 
A1EY6 H14 H14 H 0 1 N N N N N N 2.580  -11.695 20.926 -0.208 -5.789 0.913  H14 A1EY6 45 
A1EY6 H15 H15 H 0 1 N N N N N N 2.769  -11.259 16.565 -0.397 -3.201 -2.479 H15 A1EY6 46 
A1EY6 H16 H16 H 0 1 N N N N N N -3.436 -4.194  15.180 7.070  -0.225 0.062  H16 A1EY6 47 
A1EY6 H17 H17 H 0 1 N N N N N N 5.258  -7.652  14.010 -4.410 0.502  -2.153 H17 A1EY6 48 
A1EY6 H18 H18 H 0 1 N N N N N N -3.161 -3.273  11.586 8.580  3.401  0.185  H18 A1EY6 49 
A1EY6 H19 H19 H 0 1 N N N N N N -4.163 -2.675  12.951 9.705  2.013  0.194  H19 A1EY6 50 
A1EY6 H20 H20 H 0 1 N N N N N N -4.430 -5.047  13.365 7.241  2.314  1.691  H20 A1EY6 51 
A1EY6 H21 H21 H 0 1 N N N N N N -2.859 -5.458  12.597 8.348  0.908  1.671  H21 A1EY6 52 
A1EY6 H22 H22 H 0 1 N N N N N N -0.054 -9.497  16.568 0.395  0.014  1.004  H22 A1EY6 53 
A1EY6 H23 H23 H 0 1 N N N N N N -3.076 -5.781  16.889 4.454  -0.099 -0.711 H23 A1EY6 54 
A1EY6 H24 H24 H 0 1 N N N N N N -1.300 -2.403  12.659 8.320  2.707  -1.949 H24 A1EY6 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 
A1EY6 C12 C11 DOUB Y N 1  
A1EY6 C12 C13 SING Y N 2  
A1EY6 C11 C10 SING Y N 3  
A1EY6 C13 C14 DOUB Y N 4  
A1EY6 C10 F27 SING N N 5  
A1EY6 C10 C9  DOUB Y N 6  
A1EY6 C14 C9  SING Y N 7  
A1EY6 C9  C2  SING N N 8  
A1EY6 C30 C31 SING N N 9  
A1EY6 C30 N29 SING N N 10 
A1EY6 C2  C1  DOUB Y N 11 
A1EY6 C2  C3  SING Y N 12 
A1EY6 C31 C25 SING N N 13 
A1EY6 N29 C28 SING N N 14 
A1EY6 C1  C6  SING Y N 15 
A1EY6 C28 C25 SING N N 16 
A1EY6 C3  C4  DOUB Y N 17 
A1EY6 O26 C24 DOUB N N 18 
A1EY6 C25 C24 SING N N 19 
A1EY6 C6  C5  DOUB Y N 20 
A1EY6 C24 N23 SING N N 21 
A1EY6 C4  C5  SING Y N 22 
A1EY6 C5  C7  SING N N 23 
A1EY6 N23 C22 SING N N 24 
A1EY6 C22 C20 SING N N 25 
A1EY6 N19 C20 SING N N 26 
A1EY6 N19 C7  SING N N 27 
A1EY6 C20 O21 DOUB N N 28 
A1EY6 C7  C8  SING N N 29 
A1EY6 C18 C8  DOUB Y N 30 
A1EY6 C18 C17 SING Y N 31 
A1EY6 C8  S15 SING Y N 32 
A1EY6 C17 C16 DOUB Y N 33 
A1EY6 S15 C16 SING Y N 34 
A1EY6 C4  H1  SING N N 35 
A1EY6 C6  H2  SING N N 36 
A1EY6 C7  H3  SING N N 37 
A1EY6 C13 H4  SING N N 38 
A1EY6 C17 H5  SING N N 39 
A1EY6 C22 H6  SING N N 40 
A1EY6 C22 H7  SING N N 41 
A1EY6 C28 H8  SING N N 42 
A1EY6 C28 H9  SING N N 43 
A1EY6 C1  H10 SING N N 44 
A1EY6 C11 H11 SING N N 45 
A1EY6 C12 H12 SING N N 46 
A1EY6 C14 H13 SING N N 47 
A1EY6 C16 H14 SING N N 48 
A1EY6 C18 H15 SING N N 49 
A1EY6 C25 H16 SING N N 50 
A1EY6 C3  H17 SING N N 51 
A1EY6 C30 H18 SING N N 52 
A1EY6 C30 H19 SING N N 53 
A1EY6 C31 H20 SING N N 54 
A1EY6 C31 H21 SING N N 55 
A1EY6 N19 H22 SING N N 56 
A1EY6 N23 H23 SING N N 57 
A1EY6 N29 H24 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 
A1EY6 InChI            InChI                1.06  "InChI=1S/C24H24FN3O2S/c25-20-5-2-1-4-19(20)16-7-9-17(10-8-16)23(21-6-3-13-31-21)28-22(29)15-27-24(30)18-11-12-26-14-18/h1-10,13,18,23,26H,11-12,14-15H2,(H,27,30)(H,28,29)/t18-,23-/m1/s1" 
A1EY6 InChIKey         InChI                1.06  ZBHGBRUXINJSFI-WZONZLPQSA-N                                                                                                                                                                 
A1EY6 SMILES_CANONICAL CACTVS               3.385 "Fc1ccccc1c2ccc(cc2)[C@@H](NC(=O)CNC(=O)[C@@H]3CCNC3)c4sccc4"                                                                                                                               
A1EY6 SMILES           CACTVS               3.385 "Fc1ccccc1c2ccc(cc2)[CH](NC(=O)CNC(=O)[CH]3CCNC3)c4sccc4"                                                                                                                                   
A1EY6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2ccc(cc2)[C@H](c3cccs3)NC(=O)CNC(=O)[C@@H]4CCNC4)F"                                                                                                                            
A1EY6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2ccc(cc2)C(c3cccs3)NC(=O)CNC(=O)C4CCNC4)F"                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1EY6 
_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-[[(~{R})-[4-(2-fluorophenyl)phenyl]-thiophen-2-yl-methyl]amino]-2-oxidanylidene-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 
A1EY6 "Create component" 2025-10-16 PDBC 
A1EY6 "Initial release"  2025-10-29 RCSB 
# 
