data_WQ5
# 
_chem_comp.id                                    WQ5 
_chem_comp.name                                  "2-chloranyl-~{N}-[[1-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 Cl F4 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-10 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        416.819 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WQ5 
_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        8QS5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
WQ5 O3  O1  O  0 1 N N N N N N 26.591 16.200 15.734 -2.363 -3.475 0.689  O3  WQ5 1  
WQ5 O2  O2  O  0 1 N N N N N N 27.089 17.229 17.937 -1.837 -3.201 -1.739 O2  WQ5 2  
WQ5 C7  C1  C  0 1 Y N N N N N 27.810 14.787 17.550 -2.400 -1.135 -0.341 C7  WQ5 3  
WQ5 C6  C2  C  0 1 N N N N N N 29.226 16.596 14.898 0.323  -2.769 1.365  C6  WQ5 4  
WQ5 C5  C3  C  0 1 N N N N N N 30.701 16.789 14.600 1.196  -1.549 1.677  C5  WQ5 5  
WQ5 C4  C4  C  0 1 N N N N N N 31.195 18.150 15.043 2.322  -1.455 0.644  C4  WQ5 6  
WQ5 C3  C5  C  0 1 N N N N N N 32.655 18.432 14.703 3.216  -0.258 0.973  C3  WQ5 7  
WQ5 C2  C6  C  0 1 N N N N N N 33.817 17.732 11.129 6.464  0.757  -0.781 C2  WQ5 8  
WQ5 O1  O3  O  0 1 N N N N N N 32.109 19.148 12.036 5.176  1.593  1.011  O1  WQ5 9  
WQ5 C1  C7  C  0 1 N N N N N N 32.976 18.294 12.264 5.288  0.735  0.161  C1  WQ5 10 
WQ5 C8  C8  C  0 1 Y N N N N N 28.304 14.721 18.838 -2.402 -0.361 -1.486 C8  WQ5 11 
WQ5 C9  C9  C  0 1 Y N N N N N 28.630 13.494 19.387 -2.914 0.923  -1.454 C9  WQ5 12 
WQ5 C14 C10 C  0 1 N N N N N N 29.562 17.985 16.947 0.854  -2.491 -1.091 C14 WQ5 13 
WQ5 C13 C11 C  0 1 Y N N N N N 27.715 13.659 16.754 -2.910 -0.626 0.839  C13 WQ5 14 
WQ5 C12 C12 C  0 1 Y N N N N N 28.056 12.448 17.319 -3.423 0.659  0.872  C12 WQ5 15 
WQ5 C11 C13 C  0 1 N N N N N N 28.888 11.013 19.184 -3.982 2.833  -0.240 C11 WQ5 16 
WQ5 C10 C14 C  0 1 Y N N N N N 28.507 12.334 18.629 -3.424 1.434  -0.276 C10 WQ5 17 
WQ5 C15 C15 C  0 1 N N N N N N 31.017 18.109 16.544 1.722  -1.275 -0.752 C15 WQ5 18 
WQ5 F1  F1  F  0 1 N N N N N N 29.077 11.040 20.490 -3.874 3.411  -1.510 F1  WQ5 19 
WQ5 F2  F2  F  0 1 N N N N N N 27.959 10.099 18.986 -5.328 2.789  0.139  F2  WQ5 20 
WQ5 F3  F3  F  0 1 N N N N N N 30.030 10.587 18.667 -3.262 3.599  0.683  F3  WQ5 21 
WQ5 F4  F4  F  0 1 N N N N N N 27.940 11.325 16.552 -3.922 1.158  2.025  F4  WQ5 22 
WQ5 N1  N1  N  0 1 N N N N N N 33.259 17.874 13.495 4.360  -0.237 0.058  N1  WQ5 23 
WQ5 N2  N2  N  0 1 N N N N N N 28.933 16.805 16.329 -0.141 -2.675 -0.026 N2  WQ5 24 
WQ5 S1  S1  S  0 1 N N N N N N 27.453 16.354 16.866 -1.754 -2.774 -0.386 S1  WQ5 25 
WQ5 H1  H1  H  0 1 N N N N N N 28.644 17.317 14.305 0.908  -3.679 1.495  H1  WQ5 26 
WQ5 H2  H2  H  0 1 N N N N N N 28.936 15.572 14.619 -0.536 -2.787 2.036  H2  WQ5 27 
WQ5 H3  H3  H  0 1 N N N N N N 31.275 16.013 15.129 0.588  -0.646 1.635  H3  WQ5 28 
WQ5 H4  H4  H  0 1 N N N N N N 30.861 16.689 13.516 1.625  -1.654 2.674  H4  WQ5 29 
WQ5 H5  H5  H  0 1 N N N N N N 30.557 18.936 14.613 2.915  -2.369 0.669  H5  WQ5 30 
WQ5 H6  H6  H  0 1 N N N N N N 33.252 18.066 15.551 2.645  0.664  0.862  H6  WQ5 31 
WQ5 H7  H7  H  0 1 N N N N N N 32.755 19.525 14.629 3.574  -0.343 1.999  H7  WQ5 32 
WQ5 H8  H8  H  0 1 N N N N N N 34.368 16.859 11.510 7.035  -0.165 -0.670 H8  WQ5 33 
WQ5 H9  H9  H  0 1 N N N N N N 33.138 17.414 10.324 6.107  0.841  -1.807 H9  WQ5 34 
WQ5 H11 H11 H  0 1 N N N N N N 28.435 15.625 19.415 -2.003 -0.760 -2.407 H11 WQ5 35 
WQ5 H12 H12 H  0 1 N N N N N N 28.981 13.436 20.407 -2.914 1.527  -2.349 H12 WQ5 36 
WQ5 H13 H13 H  0 1 N N N N N N 29.023 18.888 16.625 0.346  -2.324 -2.041 H13 WQ5 37 
WQ5 H14 H14 H  0 1 N N N N N N 29.500 17.892 18.041 1.483  -3.379 -1.164 H14 WQ5 38 
WQ5 H15 H15 H  0 1 N N N N N N 27.386 13.725 15.728 -2.909 -1.231 1.733  H15 WQ5 39 
WQ5 H16 H16 H  0 1 N N N N N N 31.569 17.245 16.942 1.108  -0.374 -0.771 H16 WQ5 40 
WQ5 H17 H17 H  0 1 N N N N N N 31.426 19.035 16.974 2.524  -1.184 -1.484 H17 WQ5 41 
WQ5 H18 H18 H  0 1 N N N N N N 33.923 17.134 13.599 4.450  -0.923 -0.622 H18 WQ5 42 
WQ5 CL1 CL1 CL 0 0 N Y N N N N 34.988 18.869 10.447 7.518  2.167  -0.394 CL1 WQ5 43 
# 
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 
WQ5 C2  C1  SING N N 1  
WQ5 O1  C1  DOUB N N 2  
WQ5 C1  N1  SING N N 3  
WQ5 N1  C3  SING N N 4  
WQ5 C5  C6  SING N N 5  
WQ5 C5  C4  SING N N 6  
WQ5 C3  C4  SING N N 7  
WQ5 C6  N2  SING N N 8  
WQ5 C4  C15 SING N N 9  
WQ5 O3  S1  DOUB N N 10 
WQ5 N2  S1  SING N N 11 
WQ5 N2  C14 SING N N 12 
WQ5 C15 C14 SING N N 13 
WQ5 F4  C12 SING N N 14 
WQ5 C13 C12 DOUB Y N 15 
WQ5 C13 C7  SING Y N 16 
WQ5 S1  C7  SING N N 17 
WQ5 S1  O2  DOUB N N 18 
WQ5 C12 C10 SING Y N 19 
WQ5 C7  C8  DOUB Y N 20 
WQ5 C10 C11 SING N N 21 
WQ5 C10 C9  DOUB Y N 22 
WQ5 F3  C11 SING N N 23 
WQ5 C8  C9  SING Y N 24 
WQ5 F2  C11 SING N N 25 
WQ5 C11 F1  SING N N 26 
WQ5 C6  H1  SING N N 27 
WQ5 C6  H2  SING N N 28 
WQ5 C5  H3  SING N N 29 
WQ5 C5  H4  SING N N 30 
WQ5 C4  H5  SING N N 31 
WQ5 C3  H6  SING N N 32 
WQ5 C3  H7  SING N N 33 
WQ5 C2  H8  SING N N 34 
WQ5 C2  H9  SING N N 35 
WQ5 C8  H11 SING N N 36 
WQ5 C9  H12 SING N N 37 
WQ5 C14 H13 SING N N 38 
WQ5 C14 H14 SING N N 39 
WQ5 C13 H15 SING N N 40 
WQ5 C15 H16 SING N N 41 
WQ5 C15 H17 SING N N 42 
WQ5 N1  H18 SING N N 43 
WQ5 C2  CL1 SING N N 44 
# 
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 
WQ5 InChI            InChI                1.06  "InChI=1S/C15H17ClF4N2O3S/c16-8-14(23)21-9-10-3-5-22(6-4-10)26(24,25)11-1-2-12(13(17)7-11)15(18,19)20/h1-2,7,10H,3-6,8-9H2,(H,21,23)" 
WQ5 InChIKey         InChI                1.06  SZVYGKWJPKHBSP-UHFFFAOYSA-N                                                                                                           
WQ5 SMILES_CANONICAL CACTVS               3.385 "Fc1cc(ccc1C(F)(F)F)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl"                                                                                  
WQ5 SMILES           CACTVS               3.385 "Fc1cc(ccc1C(F)(F)F)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl"                                                                                  
WQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl)F)C(F)(F)F"                                                                                  
WQ5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl)F)C(F)(F)F"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           WQ5 
_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        "2-chloranyl-~{N}-[[1-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WQ5 "Create component" 2023-10-10 PDBE 
WQ5 "Modify PCM"       2024-09-27 PDBE 
WQ5 "Initial release"  2025-04-23 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WQ5 
_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               C2 
_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      ? 
# 
