data_WQX
# 
_chem_comp.id                                    WQX 
_chem_comp.name                                  "1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 Br Cl F N2 O4 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                        441.700 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WQX 
_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        8QS7 
_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 
WQX C1  C1  C  0 1 N N N N N N 32.526 18.373 13.099 5.869  -0.924 0.174  C1  WQX 1  
WQX C2  C2  C  0 1 N N N N N N 33.558 17.534 12.366 6.661  -0.012 -0.727 C2  WQX 2  
WQX C3  C3  C  0 1 N N N N N N 32.585 16.875 15.199 3.464  -1.502 0.992  C3  WQX 3  
WQX C4  C4  C  0 1 N N N N N N 31.447 17.305 16.129 2.645  -0.216 0.816  C4  WQX 4  
WQX C5  C5  C  0 1 N N N N N N 31.296 18.602 15.320 3.534  0.080  -0.400 C5  WQX 5  
WQX C6  C6  C  0 1 N N N N N N 30.169 16.503 16.048 1.182  -0.469 0.453  C6  WQX 6  
WQX C7  C7  C  0 1 Y N N N N N 27.990 14.551 17.577 -2.075 0.682  -0.606 C7  WQX 7  
WQX C8  C8  C  0 1 Y N N N N N 28.346 14.380 18.908 -2.942 1.578  -0.009 C8  WQX 8  
WQX C10 C9  C  0 1 Y N N N N N 28.625 12.027 18.546 -4.661 -0.090 0.005  C10 WQX 9  
WQX C11 C10 C  0 1 Y N N N N N 28.328 12.241 17.212 -3.792 -0.989 -0.594 C11 WQX 10 
WQX C13 C11 C  0 1 N N N N N N 29.585 17.521 18.357 0.712  1.828  1.384  C13 WQX 11 
WQX C14 C12 C  0 1 N N N N N N 30.912 18.234 18.187 2.216  1.996  1.626  C14 WQX 12 
WQX C12 C13 C  0 1 Y N N N N N 28.032 13.483 16.702 -2.499 -0.601 -0.899 C12 WQX 13 
WQX C9  C14 C  0 1 Y N N N N N 28.639 13.116 19.397 -4.234 1.192  0.297  C9  WQX 14 
WQX F1  F1  F  0 1 N N N N N N 28.312 11.193 16.376 -4.207 -2.242 -0.879 F1  WQX 15 
WQX N1  N1  N  0 1 N N N N N N 32.179 17.997 14.322 4.528  -0.804 0.243  N1  WQX 16 
WQX N2  N2  N  0 1 N N N N N N 29.219 16.772 17.133 0.513  0.837  0.315  N2  WQX 17 
WQX O1  O1  O  0 1 N N N N N N 32.046 19.381 12.583 6.436  -1.770 0.832  O1  WQX 18 
WQX O2  O2  O  0 1 N N N N N N 27.397 16.124 15.564 0.007  0.318  -2.044 O2  WQX 19 
WQX O3  O3  O  0 1 N N N N N N 26.847 16.867 17.869 -0.457 2.594  -1.120 O3  WQX 20 
WQX O4  O4  O  0 1 N N N N N N 31.867 17.450 17.471 2.801  0.715  1.882  O4  WQX 21 
WQX S1  S1  S  0 1 N N N N N N 27.707 16.173 16.969 -0.431 1.178  -1.001 S1  WQX 22 
WQX BR1 BR1 BR 0 0 N N N N N N 29.041 10.276 19.181 -6.428 -0.618 0.422  BR1 WQX 23 
WQX H1  H1  H  0 1 N N N N N N 33.170 16.505 12.334 6.332  -0.143 -1.758 H1  WQX 24 
WQX H2  H2  H  0 1 N N N N N N 33.627 17.932 11.343 6.505  1.023  -0.424 H2  WQX 25 
WQX H4  H4  H  0 1 N N N N N N 32.466 15.876 14.755 3.725  -1.719 2.028  H4  WQX 26 
WQX H5  H5  H  0 1 N N N N N N 33.593 16.967 15.630 3.048  -2.363 0.469  H5  WQX 27 
WQX H6  H6  H  0 1 N N N N N N 31.702 19.499 15.810 3.141  -0.310 -1.338 H6  WQX 28 
WQX H7  H7  H  0 1 N N N N N N 30.275 18.807 14.966 3.850  1.121  -0.470 H7  WQX 29 
WQX H8  H8  H  0 1 N N N N N N 29.676 16.736 15.093 1.124  -1.013 -0.489 H8  WQX 30 
WQX H9  H9  H  0 1 N N N N N N 30.430 15.435 16.075 0.701  -1.047 1.243  H9  WQX 31 
WQX H10 H10 H  0 1 N N N N N N 28.395 15.235 19.566 -2.610 2.580  0.220  H10 WQX 32 
WQX H11 H11 H  0 1 N N N N N N 28.803 18.265 18.570 0.232  1.481  2.299  H11 WQX 33 
WQX H12 H12 H  0 1 N N N N N N 29.661 16.817 19.199 0.281  2.783  1.085  H12 WQX 34 
WQX H13 H13 H  0 1 N N N N N N 31.319 18.463 19.183 2.679  2.437  0.743  H13 WQX 35 
WQX H14 H14 H  0 1 N N N N N N 30.741 19.171 17.636 2.376  2.648  2.484  H14 WQX 36 
WQX H15 H15 H  0 1 N N N N N N 27.838 13.620 15.648 -1.821 -1.300 -1.366 H15 WQX 37 
WQX H16 H16 H  0 1 N N N N N N 28.878 12.983 20.442 -4.911 1.893  0.764  H16 WQX 38 
WQX CL1 CL1 CL 0 0 N Y N N N N 35.209 17.444 12.997 8.414  -0.418 -0.600 CL1 WQX 39 
# 
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 
WQX C2  C1  SING N N 1  
WQX O1  C1  DOUB N N 2  
WQX C1  N1  SING N N 3  
WQX N1  C3  SING N N 4  
WQX N1  C5  SING N N 5  
WQX C3  C4  SING N N 6  
WQX C5  C4  SING N N 7  
WQX O2  S1  DOUB N N 8  
WQX C6  C4  SING N N 9  
WQX C6  N2  SING N N 10 
WQX C4  O4  SING N N 11 
WQX F1  C11 SING N N 12 
WQX C12 C11 DOUB Y N 13 
WQX C12 C7  SING Y N 14 
WQX S1  N2  SING N N 15 
WQX S1  C7  SING N N 16 
WQX S1  O3  DOUB N N 17 
WQX N2  C13 SING N N 18 
WQX C11 C10 SING Y N 19 
WQX O4  C14 SING N N 20 
WQX C7  C8  DOUB Y N 21 
WQX C14 C13 SING N N 22 
WQX C10 BR1 SING N N 23 
WQX C10 C9  DOUB Y N 24 
WQX C8  C9  SING Y N 25 
WQX C2  H1  SING N N 26 
WQX C2  H2  SING N N 27 
WQX C3  H4  SING N N 28 
WQX C3  H5  SING N N 29 
WQX C5  H6  SING N N 30 
WQX C5  H7  SING N N 31 
WQX C6  H8  SING N N 32 
WQX C6  H9  SING N N 33 
WQX C8  H10 SING N N 34 
WQX C13 H11 SING N N 35 
WQX C13 H12 SING N N 36 
WQX C14 H13 SING N N 37 
WQX C14 H14 SING N N 38 
WQX C12 H15 SING N N 39 
WQX C9  H16 SING N N 40 
WQX 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 
WQX InChI            InChI                1.06  "InChI=1S/C14H15BrClFN2O4S/c15-11-2-1-10(5-12(11)17)24(21,22)19-3-4-23-14(9-19)7-18(8-14)13(20)6-16/h1-2,5H,3-4,6-9H2" 
WQX InChIKey         InChI                1.06  NJOPCZWCJOLIMN-UHFFFAOYSA-N                                                                                            
WQX SMILES_CANONICAL CACTVS               3.385 "Fc1cc(ccc1Br)[S](=O)(=O)N2CCOC3(CN(C3)C(=O)CCl)C2"                                                                    
WQX SMILES           CACTVS               3.385 "Fc1cc(ccc1Br)[S](=O)(=O)N2CCOC3(CN(C3)C(=O)CCl)C2"                                                                    
WQX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)CCl)F)Br"                                                                    
WQX SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)CCl)F)Br"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           WQX 
_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-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WQX "Create component" 2023-10-10 PDBE 
WQX "Modify PCM"       2024-09-27 PDBE 
WQX "Initial release"  2025-04-23 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WQX 
_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      ? 
# 
