data_A1ELW
# 
_chem_comp.id                                    A1ELW 
_chem_comp.name                                  "1-[(2~{R})-2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 F3 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-09 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        355.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ELW 
_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        9LHF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1ELW C8  C1  C 0 1 N N N N N N -9.291  -6.176  -1.593 5.155  3.618  0.124  C8  A1ELW 1  
A1ELW C9  C2  C 0 1 N N N N N N -10.354 -7.110  -2.136 5.426  2.193  -0.363 C9  A1ELW 2  
A1ELW C10 C3  C 0 1 N N N N N N -10.968 -7.965  -1.050 4.442  1.248  0.277  C10 A1ELW 3  
A1ELW C13 C4  C 0 1 Y N N N N N -13.704 -9.326  0.091  2.174  -0.809 0.140  C13 A1ELW 4  
A1ELW C17 C5  C 0 1 Y N N N N N -17.175 -8.936  1.735  -1.688 -0.244 -0.142 C17 A1ELW 5  
A1ELW C20 C6  C 0 1 Y N N N N N -19.641 -9.005  3.071  -4.434 0.100  -0.067 C20 A1ELW 6  
A1ELW C21 C7  C 0 1 N N N N N N -20.945 -9.048  3.802  -5.929 0.288  -0.025 C21 A1ELW 7  
A1ELW C26 C8  C 0 1 Y N N N N N -17.859 -10.136 1.905  -2.378 0.135  -1.294 C26 A1ELW 8  
A1ELW C28 C9  C 0 1 N N N N N N -12.744 -11.081 -1.332 4.043  -2.454 -0.042 C28 A1ELW 9  
A1ELW C12 C10 C 0 1 N N R N N N -12.455 -9.852  -0.471 3.596  -1.098 0.544  C12 A1ELW 10 
A1ELW C16 C11 C 0 1 Y N N N N N -15.860 -8.914  1.074  -0.220 -0.423 -0.181 C16 A1ELW 11 
A1ELW C18 C12 C 0 1 Y N N N N N -17.743 -7.770  2.240  -2.387 -0.450 1.048  C18 A1ELW 12 
A1ELW C19 C13 C 0 1 Y N N N N N -18.959 -7.806  2.900  -3.756 -0.276 1.079  C19 A1ELW 13 
A1ELW C25 C14 C 0 1 Y N N N N N -19.073 -10.168 2.565  -3.747 0.305  -1.250 C25 A1ELW 14 
A1ELW C29 C15 C 0 1 N N N N N N -13.107 -10.473 -2.677 5.517  -2.189 -0.447 C29 A1ELW 15 
A1ELW C30 C16 C 0 1 N N N N N N -12.210 -9.243  -2.812 5.450  -0.716 -0.921 C30 A1ELW 16 
A1ELW F22 F1  F 0 1 N N N N N N -20.940 -9.916  4.811  -6.471 -0.012 -1.280 F22 A1ELW 17 
A1ELW F23 F2  F 0 1 N N N N N N -21.960 -9.405  3.020  -6.480 -0.566 0.936  F23 A1ELW 18 
A1ELW F24 F3  F 0 1 N N N N N N -21.274 -7.874  4.331  -6.223 1.615  0.305  F24 A1ELW 19 
A1ELW N11 N1  N 0 1 N N N N N N -11.819 -8.943  -1.425 4.491  -0.069 -0.007 N11 A1ELW 20 
A1ELW N14 N2  N 0 1 Y N N N N N -14.039 -8.084  0.045  1.783  -0.460 -1.043 N14 A1ELW 21 
A1ELW N15 N3  N 0 1 Y N N N N N -15.296 -7.836  0.616  0.550  -0.257 -1.223 N15 A1ELW 22 
A1ELW O31 O1  O 0 1 N N N N N N -10.705 -7.772  0.128  3.607  1.672  1.047  O31 A1ELW 23 
A1ELW S27 S1  S 0 1 Y N N N N N -14.907 -10.343 0.848  0.809  -0.896 1.172  S27 A1ELW 24 
A1ELW H1  H1  H 0 1 N N N N N N -8.874  -5.576  -2.416 5.265  3.658  1.208  H1  A1ELW 25 
A1ELW H2  H2  H 0 1 N N N N N N -9.739  -5.508  -0.843 5.866  4.302  -0.339 H2  A1ELW 26 
A1ELW H3  H3  H 0 1 N Y N N N N -8.488  -6.766  -1.126 4.140  3.909  -0.149 H3  A1ELW 27 
A1ELW H4  H4  H 0 1 N N N N N N -11.147 -6.510  -2.606 5.316  2.153  -1.447 H4  A1ELW 28 
A1ELW H5  H5  H 0 1 N N N N N N -9.897  -7.768  -2.890 6.440  1.903  -0.090 H5  A1ELW 29 
A1ELW H6  H6  H 0 1 N N N N N N -17.437 -11.051 1.517  -1.842 0.296  -2.218 H6  A1ELW 30 
A1ELW H7  H7  H 0 1 N N N N N N -13.582 -11.664 -0.922 3.985  -3.238 0.713  H7  A1ELW 31 
A1ELW H8  H8  H 0 1 N N N N N N -11.856 -11.724 -1.415 3.442  -2.715 -0.913 H8  A1ELW 32 
A1ELW H9  H9  H 0 1 N N N N N N -11.754 -10.120 0.333  3.676  -1.119 1.630  H9  A1ELW 33 
A1ELW H10 H10 H 0 1 N N N N N N -17.230 -6.828  2.116  -1.858 -0.744 1.942  H10 A1ELW 34 
A1ELW H11 H11 H 0 1 N N N N N N -19.383 -6.891  3.287  -4.298 -0.435 1.999  H11 A1ELW 35 
A1ELW H12 H12 H 0 1 N N N N N N -19.587 -11.110 2.689  -4.282 0.599  -2.140 H12 A1ELW 36 
A1ELW H13 H13 H 0 1 N N N N N N -14.168 -10.182 -2.696 6.182  -2.294 0.410  H13 A1ELW 37 
A1ELW H14 H14 H 0 1 N N N N N N -12.909 -11.187 -3.490 5.823  -2.848 -1.260 H14 A1ELW 38 
A1ELW H15 H15 H 0 1 N N N N N N -11.327 -9.467  -3.429 6.430  -0.246 -0.838 H15 A1ELW 39 
A1ELW H16 H16 H 0 1 N N N N N N -12.763 -8.401  -3.255 5.089  -0.664 -1.948 H16 A1ELW 40 
# 
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 
A1ELW C30 C29 SING N N 1  
A1ELW C30 N11 SING N N 2  
A1ELW C29 C28 SING N N 3  
A1ELW C9  C8  SING N N 4  
A1ELW C9  C10 SING N N 5  
A1ELW N11 C10 SING N N 6  
A1ELW N11 C12 SING N N 7  
A1ELW C28 C12 SING N N 8  
A1ELW C10 O31 DOUB N N 9  
A1ELW C12 C13 SING N N 10 
A1ELW N14 C13 DOUB Y N 11 
A1ELW N14 N15 SING Y N 12 
A1ELW C13 S27 SING Y N 13 
A1ELW N15 C16 DOUB Y N 14 
A1ELW S27 C16 SING Y N 15 
A1ELW C16 C17 SING N N 16 
A1ELW C17 C26 DOUB Y N 17 
A1ELW C17 C18 SING Y N 18 
A1ELW C26 C25 SING Y N 19 
A1ELW C18 C19 DOUB Y N 20 
A1ELW C25 C20 DOUB Y N 21 
A1ELW C19 C20 SING Y N 22 
A1ELW F23 C21 SING N N 23 
A1ELW C20 C21 SING N N 24 
A1ELW C21 F24 SING N N 25 
A1ELW C21 F22 SING N N 26 
A1ELW C8  H1  SING N N 27 
A1ELW C8  H2  SING N N 28 
A1ELW C8  H3  SING N N 29 
A1ELW C9  H4  SING N N 30 
A1ELW C9  H5  SING N N 31 
A1ELW C26 H6  SING N N 32 
A1ELW C28 H7  SING N N 33 
A1ELW C28 H8  SING N N 34 
A1ELW C12 H9  SING N N 35 
A1ELW C18 H10 SING N N 36 
A1ELW C19 H11 SING N N 37 
A1ELW C25 H12 SING N N 38 
A1ELW C29 H13 SING N N 39 
A1ELW C29 H14 SING N N 40 
A1ELW C30 H15 SING N N 41 
A1ELW C30 H16 SING N N 42 
# 
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 
A1ELW InChI            InChI                1.06  "InChI=1S/C16H16F3N3OS/c1-2-13(23)22-9-3-4-12(22)15-21-20-14(24-15)10-5-7-11(8-6-10)16(17,18)19/h5-8,12H,2-4,9H2,1H3/t12-/m1/s1" 
A1ELW InChIKey         InChI                1.06  LLGURZQPWOPEMU-GFCCVEGCSA-N                                                                                                      
A1ELW SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCC[C@@H]1c2sc(nn2)c3ccc(cc3)C(F)(F)F"                                                                                 
A1ELW SMILES           CACTVS               3.385 "CCC(=O)N1CCC[CH]1c2sc(nn2)c3ccc(cc3)C(F)(F)F"                                                                                   
A1ELW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCC[C@@H]1c2nnc(s2)c3ccc(cc3)C(F)(F)F"                                                                                 
A1ELW SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCCC1c2nnc(s2)c3ccc(cc3)C(F)(F)F"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1ELW 
_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        "1-[(2~{R})-2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ELW "Create component" 2025-02-09 PDBC 
A1ELW "Initial release"  2025-11-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ELW 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C8 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
