data_WQE
# 
_chem_comp.id                                    WQE 
_chem_comp.name                                  "1-[8-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,8-diazaspiro[3.5]nonan-2-yl]-2-chloranyl-ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 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                        439.727 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WQE 
_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        8QS9 
_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 
WQE C8  C1  C  0 1 Y N N N N N 28.209 14.646 17.474 2.044  -0.635 -0.624 C8  WQE 1  
WQE C7  C2  C  0 1 N N N N N N 29.939 17.629 18.044 -0.689 -1.951 1.326  C7  WQE 2  
WQE C12 C3  C  0 1 Y N N N N N 28.500 12.329 17.135 3.760  1.034  -0.518 C12 WQE 3  
WQE C11 C4  C  0 1 Y N N N N N 28.811 12.137 18.467 4.643  0.092  -0.016 C11 WQE 4  
WQE C10 C5  C  0 1 Y N N N N N 28.854 13.237 19.303 4.225  -1.212 0.181  C10 WQE 5  
WQE C9  C6  C  0 1 Y N N N N N 28.598 14.497 18.791 2.926  -1.574 -0.124 C9  WQE 6  
WQE C14 C7  C  0 1 N N N N N N 30.350 16.482 15.741 -1.182 0.419  0.596  C14 WQE 7  
WQE C15 C8  C  0 1 N N N N N N 32.574 16.712 14.533 -3.479 1.432  1.128  C15 WQE 8  
WQE C6  C9  C  0 1 N N N N N N 31.257 18.351 17.843 -2.183 -2.210 1.538  C6  WQE 9  
WQE C4  C10 C  0 1 N N N N N N 31.625 17.284 15.602 -2.659 0.155  0.899  C4  WQE 10 
WQE C3  C11 C  0 1 N N N N N N 31.375 18.521 14.725 -3.514 -0.065 -0.357 C3  WQE 11 
WQE C2  C12 C  0 1 N N N N N N 33.830 17.647 11.876 -6.630 0.063  -0.768 C2  WQE 12 
WQE C1  C13 C  0 1 N N N N N N 32.727 18.407 12.590 -5.860 0.916  0.207  C1  WQE 13 
WQE C13 C14 C  0 1 Y N N N N N 28.211 13.565 16.616 2.460  0.669  -0.822 C13 WQE 14 
WQE C5  C15 C  0 1 N N N N N N 32.229 17.569 16.980 -2.867 -0.910 1.973  C5  WQE 15 
WQE F1  F1  F  0 1 N N N N N N 28.438 11.269 16.312 4.167  2.307  -0.711 F1  WQE 16 
WQE N1  N1  N  0 1 N N N N N N 32.304 17.933 13.748 -4.523 0.784  0.308  N1  WQE 17 
WQE N2  N2  N  0 1 N N N N N N 29.501 16.795 16.900 -0.521 -0.871 0.344  N2  WQE 18 
WQE O1  O1  O  0 1 N N N N N N 32.260 19.443 12.144 -6.444 1.720  0.902  O1  WQE 19 
WQE O2  O2  O  0 1 N N N N N N 27.625 16.133 15.431 -0.074 -0.160 -1.977 O2  WQE 20 
WQE O3  O3  O  0 1 N N N N N N 27.163 17.035 17.710 0.415  -2.503 -1.253 O3  WQE 21 
WQE S1  S1  S  0 1 N N N N N N 27.963 16.255 16.820 0.391  -1.101 -1.019 S1  WQE 22 
WQE BR1 BR1 BR 0 0 N N N N N N 29.182 10.397 19.133 6.420  0.588  0.400  BR1 WQE 23 
WQE H1  H1  H  0 1 N N N N N N 29.162 18.384 18.233 -0.231 -1.658 2.271  H1  WQE 24 
WQE H2  H2  H  0 1 N N N N N N 30.038 16.976 18.924 -0.211 -2.858 0.955  H2  WQE 25 
WQE H3  H3  H  0 1 N N N N N N 29.086 13.114 20.351 4.913  -1.946 0.572  H3  WQE 26 
WQE H4  H4  H  0 1 N N N N N N 28.703 15.366 19.423 2.600  -2.592 0.030  H4  WQE 27 
WQE H5  H5  H  0 1 N N N N N N 29.751 16.647 14.833 -1.095 1.054  -0.286 H5  WQE 28 
WQE H6  H6  H  0 1 N N N N N N 30.629 15.420 15.808 -0.713 0.911  1.448  H6  WQE 29 
WQE H7  H7  H  0 1 N N N N N N 32.230 15.778 14.064 -3.769 1.587  2.167  H7  WQE 30 
WQE H8  H8  H  0 1 N N N N N N 33.618 16.596 14.859 -3.045 2.320  0.669  H8  WQE 31 
WQE H9  H9  H  0 1 N N N N N N 31.719 18.521 18.827 -2.627 -2.560 0.607  H9  WQE 32 
WQE H10 H10 H  0 1 N N N N N N 31.058 19.319 17.360 -2.315 -2.966 2.312  H10 WQE 33 
WQE H11 H11 H  0 1 N N N N N N 31.712 19.471 15.165 -3.092 0.379  -1.259 H11 WQE 34 
WQE H12 H12 H  0 1 N N N N N N 30.340 18.629 14.367 -3.830 -1.098 -0.499 H12 WQE 35 
WQE H13 H13 H  0 1 N N N N N N 33.474 16.627 11.670 -6.270 0.253  -1.780 H13 WQE 36 
WQE H14 H14 H  0 1 N N N N N N 34.048 18.158 10.927 -6.486 -0.989 -0.523 H14 WQE 37 
WQE H16 H16 H  0 1 N N N N N N 27.991 13.689 15.566 1.770  1.402  -1.213 H16 WQE 38 
WQE H17 H17 H  0 1 N N N N N N 32.464 16.615 17.475 -3.934 -1.087 2.108  H17 WQE 39 
WQE H18 H18 H  0 1 N N N N N N 33.152 18.154 16.855 -2.433 -0.567 2.913  H18 WQE 40 
WQE CL1 CL1 CL 0 0 N Y N N N N 35.331 17.539 12.814 -8.384 0.470  -0.669 CL1 WQE 41 
# 
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 
WQE C2  C1  SING N N 1  
WQE O1  C1  DOUB N N 2  
WQE C1  N1  SING N N 3  
WQE N1  C15 SING N N 4  
WQE N1  C3  SING N N 5  
WQE C15 C4  SING N N 6  
WQE C3  C4  SING N N 7  
WQE O2  S1  DOUB N N 8  
WQE C4  C14 SING N N 9  
WQE C4  C5  SING N N 10 
WQE C14 N2  SING N N 11 
WQE F1  C12 SING N N 12 
WQE C13 C12 DOUB Y N 13 
WQE C13 C8  SING Y N 14 
WQE S1  N2  SING N N 15 
WQE S1  C8  SING N N 16 
WQE S1  O3  DOUB N N 17 
WQE N2  C7  SING N N 18 
WQE C5  C6  SING N N 19 
WQE C12 C11 SING Y N 20 
WQE C8  C9  DOUB Y N 21 
WQE C6  C7  SING N N 22 
WQE C11 BR1 SING N N 23 
WQE C11 C10 DOUB Y N 24 
WQE C9  C10 SING Y N 25 
WQE C7  H1  SING N N 26 
WQE C7  H2  SING N N 27 
WQE C10 H3  SING N N 28 
WQE C9  H4  SING N N 29 
WQE C14 H5  SING N N 30 
WQE C14 H6  SING N N 31 
WQE C15 H7  SING N N 32 
WQE C15 H8  SING N N 33 
WQE C6  H9  SING N N 34 
WQE C6  H10 SING N N 35 
WQE C3  H11 SING N N 36 
WQE C3  H12 SING N N 37 
WQE C2  H13 SING N N 38 
WQE C2  H14 SING N N 39 
WQE C13 H16 SING N N 40 
WQE C5  H17 SING N N 41 
WQE C5  H18 SING N N 42 
WQE C2  CL1 SING N N 43 
# 
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 
WQE InChI            InChI                1.06  "InChI=1S/C15H17BrClFN2O3S/c16-12-3-2-11(6-13(12)18)24(22,23)20-5-1-4-15(10-20)8-19(9-15)14(21)7-17/h2-3,6H,1,4-5,7-10H2" 
WQE InChIKey         InChI                1.06  UASFTGYOOMVYPB-UHFFFAOYSA-N                                                                                               
WQE SMILES_CANONICAL CACTVS               3.385 "Fc1cc(ccc1Br)[S](=O)(=O)N2CCCC3(CN(C3)C(=O)CCl)C2"                                                                       
WQE SMILES           CACTVS               3.385 "Fc1cc(ccc1Br)[S](=O)(=O)N2CCCC3(CN(C3)C(=O)CCl)C2"                                                                       
WQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCCC3(C2)CN(C3)C(=O)CCl)F)Br"                                                                       
WQE SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCCC3(C2)CN(C3)C(=O)CCl)F)Br"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           WQE 
_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-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 
WQE "Create component" 2023-10-10 PDBE 
WQE "Modify PCM"       2024-09-27 PDBE 
WQE "Initial release"  2025-04-23 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WQE 
_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      ? 
# 
