data_WQ0
# 
_chem_comp.id                                    WQ0 
_chem_comp.name                                  "~{N}-[[1-(4-bromanyl-3-fluoranyl-phenyl)sulfonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 Br Cl F 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                        427.717 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WQ0 
_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        8QS6 
_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 
WQ0 C13 C1  C  0 1 N N N N N N 29.386 16.032 15.294 -0.568 2.943  1.363  C13 WQ0 1  
WQ0 C12 C2  C  0 1 Y N N N N N 27.827 13.366 16.791 2.381  0.487  -1.209 C12 WQ0 2  
WQ0 C14 C3  C  0 1 N N N N N N 30.749 16.581 14.899 -1.407 1.708  1.710  C14 WQ0 3  
WQ0 O1  O1  O  0 1 N N N N N N 32.153 19.206 12.405 -5.222 -1.633 1.060  O1  WQ0 4  
WQ0 C1  C4  C  0 1 N N N N N N 32.985 18.334 12.710 -5.328 -0.834 0.154  C1  WQ0 5  
WQ0 C2  C5  C  0 1 N N N N N N 33.873 17.747 11.625 -6.456 -0.961 -0.836 C2  WQ0 6  
WQ0 N1  N1  N  0 1 N N N N N N 33.152 17.903 13.962 -4.435 0.169  0.034  N1  WQ0 7  
WQ0 C3  C6  C  0 1 N N N N N N 32.443 18.466 15.113 -3.338 0.293  0.997  C3  WQ0 8  
WQ0 C4  C7  C  0 1 N N N N N N 31.029 17.976 15.425 -2.477 1.505  0.636  C4  WQ0 9  
WQ0 C5  C8  C  0 1 N N N N N N 30.773 18.118 16.916 -1.805 1.268  -0.718 C5  WQ0 10 
WQ0 C6  C9  C  0 1 N N N N N N 29.855 17.054 17.482 -0.971 2.497  -1.093 C6  WQ0 11 
WQ0 N2  N2  N  0 1 N N N N N N 28.826 16.695 16.490 -0.036 2.786  0.003  N2  WQ0 12 
WQ0 S1  S1  S  0 1 N N N N N N 27.437 16.046 17.063 1.588  2.931  -0.289 S1  WQ0 13 
WQ0 O2  O2  O  0 1 N N N N N N 26.556 15.876 15.942 1.719  3.280  -1.661 O2  WQ0 14 
WQ0 O3  O3  O  0 1 N N N N N N 26.993 16.816 18.183 2.117  3.720  0.767  O3  WQ0 15 
WQ0 C7  C10 C  0 1 Y N N N N N 27.890 14.451 17.649 2.295  1.327  -0.114 C7  WQ0 16 
WQ0 C8  C11 C  0 1 Y N N N N N 28.350 14.303 18.942 2.762  0.909  1.117  C8  WQ0 17 
WQ0 C9  C12 C  0 1 Y N N N N N 28.734 13.060 19.404 3.318  -0.350 1.257  C9  WQ0 18 
WQ0 C10 C13 C  0 1 Y N N N N N 28.662 11.964 18.562 3.406  -1.191 0.163  C10 WQ0 19 
WQ0 BR1 BR1 BR 0 0 N N N N N N 29.151 10.235 19.177 4.166  -2.913 0.354  BR1 WQ0 20 
WQ0 C11 C14 C  0 1 Y N N N N N 28.222 12.142 17.267 2.937  -0.773 -1.072 C11 WQ0 21 
WQ0 F1  F1  F  0 1 N N N N N N 28.158 11.080 16.447 3.022  -1.595 -2.141 F1  WQ0 22 
WQ0 H1  H1  H  0 1 N N N N N N 28.691 16.178 14.454 -1.194 3.834  1.410  H1  WQ0 23 
WQ0 H2  H2  H  0 1 N N N N N N 29.487 14.957 15.503 0.256  3.038  2.070  H2  WQ0 24 
WQ0 H3  H3  H  0 1 N N N N N N 27.477 13.480 15.776 2.012  0.813  -2.170 H3  WQ0 25 
WQ0 H4  H4  H  0 1 N N N N N N 31.522 15.903 15.290 -0.762 0.831  1.752  H4  WQ0 26 
WQ0 H5  H5  H  0 1 N N N N N N 30.806 16.608 13.801 -1.886 1.854  2.678  H5  WQ0 27 
WQ0 H6  H6  H  0 1 N N N N N N 34.377 16.890 12.096 -7.068 -0.059 -0.808 H6  WQ0 28 
WQ0 H7  H7  H  0 1 N N N N N N 33.182 17.385 10.850 -6.047 -1.092 -1.838 H7  WQ0 29 
WQ0 H9  H9  H  0 1 N N N N N N 33.796 17.155 14.123 -4.519 0.809  -0.691 H9  WQ0 30 
WQ0 H10 H10 H  0 1 N N N N N N 33.058 18.262 16.002 -3.747 0.424  1.999  H10 WQ0 31 
WQ0 H11 H11 H  0 1 N N N N N N 32.380 19.552 14.953 -2.727 -0.609 0.969  H11 WQ0 32 
WQ0 H12 H12 H  0 1 N N N N N N 30.334 18.658 14.913 -3.106 2.393  0.577  H12 WQ0 33 
WQ0 H13 H13 H  0 1 N N N N N N 31.738 18.059 17.441 -1.156 0.394  -0.654 H13 WQ0 34 
WQ0 H14 H14 H  0 1 N N N N N N 30.317 19.102 17.097 -2.567 1.100  -1.479 H14 WQ0 35 
WQ0 H15 H15 H  0 1 N N N N N N 29.367 17.439 18.390 -0.412 2.295  -2.006 H15 WQ0 36 
WQ0 H16 H16 H  0 1 N N N N N N 30.445 16.161 17.734 -1.630 3.351  -1.249 H16 WQ0 37 
WQ0 H17 H17 H  0 1 N N N N N N 28.410 15.162 19.594 2.694  1.566  1.972  H17 WQ0 38 
WQ0 H18 H18 H  0 1 N N N N N N 29.089 12.943 20.417 3.683  -0.675 2.219  H18 WQ0 39 
WQ0 CL1 CL1 CL 0 0 N Y N N N N 35.192 18.642 10.715 -7.471 -2.389 -0.411 CL1 WQ0 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 
WQ0 C2  C1  SING N N 1  
WQ0 O1  C1  DOUB N N 2  
WQ0 C1  N1  SING N N 3  
WQ0 N1  C3  SING N N 4  
WQ0 C14 C13 SING N N 5  
WQ0 C14 C4  SING N N 6  
WQ0 C3  C4  SING N N 7  
WQ0 C13 N2  SING N N 8  
WQ0 C4  C5  SING N N 9  
WQ0 O2  S1  DOUB N N 10 
WQ0 F1  C11 SING N N 11 
WQ0 N2  S1  SING N N 12 
WQ0 N2  C6  SING N N 13 
WQ0 C12 C11 DOUB Y N 14 
WQ0 C12 C7  SING Y N 15 
WQ0 C5  C6  SING N N 16 
WQ0 S1  C7  SING N N 17 
WQ0 S1  O3  DOUB N N 18 
WQ0 C11 C10 SING Y N 19 
WQ0 C7  C8  DOUB Y N 20 
WQ0 C10 BR1 SING N N 21 
WQ0 C10 C9  DOUB Y N 22 
WQ0 C8  C9  SING Y N 23 
WQ0 C13 H1  SING N N 24 
WQ0 C13 H2  SING N N 25 
WQ0 C12 H3  SING N N 26 
WQ0 C14 H4  SING N N 27 
WQ0 C14 H5  SING N N 28 
WQ0 C2  H6  SING N N 29 
WQ0 C2  H7  SING N N 30 
WQ0 N1  H9  SING N N 31 
WQ0 C3  H10 SING N N 32 
WQ0 C3  H11 SING N N 33 
WQ0 C4  H12 SING N N 34 
WQ0 C5  H13 SING N N 35 
WQ0 C5  H14 SING N N 36 
WQ0 C6  H15 SING N N 37 
WQ0 C6  H16 SING N N 38 
WQ0 C8  H17 SING N N 39 
WQ0 C9  H18 SING N N 40 
WQ0 C2  CL1 SING N N 41 
# 
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 
WQ0 InChI            InChI                1.06  "InChI=1S/C14H17BrClFN2O3S/c15-12-2-1-11(7-13(12)17)23(21,22)19-5-3-10(4-6-19)9-18-14(20)8-16/h1-2,7,10H,3-6,8-9H2,(H,18,20)" 
WQ0 InChIKey         InChI                1.06  SCQFBPIJVIGIAH-UHFFFAOYSA-N                                                                                                   
WQ0 SMILES_CANONICAL CACTVS               3.385 "Fc1cc(ccc1Br)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl"                                                                                
WQ0 SMILES           CACTVS               3.385 "Fc1cc(ccc1Br)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl"                                                                                
WQ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl)F)Br"                                                                                
WQ0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl)F)Br"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           WQ0 
_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        "~{N}-[[1-(4-bromanyl-3-fluoranyl-phenyl)sulfonylpiperidin-4-yl]methyl]-2-chloranyl-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 
WQ0 "Create component" 2023-10-10 PDBE 
WQ0 "Modify PCM"       2024-09-27 PDBE 
WQ0 "Initial release"  2025-04-23 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WQ0 
_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      ? 
# 
