data_WQ9
# 
_chem_comp.id                                    WQ9 
_chem_comp.name                                  "1-[(5~{R})-2-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,7-diazaspiro[4.4]nonan-7-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                    2025-04-11 
_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                     WQ9 
_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        8QSA 
_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_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 
WQ9 O1  O1  O  0 1 N N N N N N 32.168 19.388 12.902 -5.234 -2.080 1.066  O1  WQ9 1  
WQ9 C1  C1  C  0 1 N N N N N N 32.642 18.320 13.265 -5.389 -1.090 0.382  C1  WQ9 2  
WQ9 C2  C2  C  0 1 N N N N N N 33.589 17.536 12.372 -6.468 -1.063 -0.669 C2  WQ9 3  
WQ9 N1  N1  N  0 1 N N N N N N 32.378 17.829 14.489 -4.600 -0.013 0.566  N1  WQ9 4  
WQ9 C3  C3  C  0 1 N N N N N N 32.389 16.449 14.972 -4.680 1.247  -0.191 C3  WQ9 5  
WQ9 C4  C4  C  0 1 N N N N N N 32.097 16.732 16.439 -3.570 2.179  0.347  C4  WQ9 6  
WQ9 C5  C5  C  0 1 N N R N N N 31.022 17.858 16.471 -2.600 1.198  1.016  C5  WQ9 7  
WQ9 C6  C6  C  0 1 N N N N N N 30.822 18.167 17.963 -1.768 1.865  2.118  C6  WQ9 8  
WQ9 C7  C7  C  0 1 N N N N N N 29.635 17.324 18.344 -0.548 2.411  1.340  C7  WQ9 9  
WQ9 N2  N2  N  0 1 N N N N N N 28.909 17.137 17.069 -0.460 1.660  0.078  N2  WQ9 10 
WQ9 S1  S1  S  0 1 N N N N N N 27.542 16.267 17.128 0.674  1.893  -1.107 S1  WQ9 11 
WQ9 O2  O2  O  0 1 N N N N N N 27.056 16.189 15.783 0.102  1.404  -2.312 O2  WQ9 12 
WQ9 O3  O3  O  0 1 N N N N N N 26.729 16.861 18.140 1.143  3.226  -0.955 O3  WQ9 13 
WQ9 C8  C8  C  0 1 Y N N N N N 27.968 14.641 17.667 2.037  0.840  -0.739 C8  WQ9 14 
WQ9 C9  C9  C  0 1 Y N N N N N 28.318 14.414 18.990 2.073  -0.446 -1.245 C9  WQ9 15 
WQ9 C10 C10 C  0 1 Y N N N N N 28.653 13.140 19.420 3.142  -1.274 -0.957 C10 WQ9 16 
WQ9 C11 C11 C  0 1 Y N N N N N 28.635 12.079 18.535 4.177  -0.816 -0.162 C11 WQ9 17 
WQ9 BR1 BR1 BR 0 0 N N N N N N 29.085 10.321 19.110 5.639  -1.948 0.231  BR1 WQ9 18 
WQ9 C12 C12 C  0 1 Y N N N N N 28.286 12.332 17.221 4.142  0.473  0.345  C12 WQ9 19 
WQ9 F1  F1  F  0 1 N N N N N N 28.264 11.323 16.350 5.152  0.921  1.122  F1  WQ9 20 
WQ9 C13 C13 C  0 1 Y N N N N N 27.948 13.588 16.767 3.073  1.302  0.051  C13 WQ9 21 
WQ9 C14 C14 C  0 1 N N N N N N 29.948 16.836 16.060 -1.549 0.661  0.040  C14 WQ9 22 
WQ9 C15 C15 C  0 1 N N N N N N 32.049 18.665 15.648 -3.516 0.099  1.564  C15 WQ9 23 
WQ9 H1  H1  H  0 1 N N N N N N 33.181 16.521 12.259 -7.166 -0.254 -0.453 H1  WQ9 24 
WQ9 H2  H2  H  0 1 N N N N N N 33.614 18.033 11.391 -6.017 -0.901 -1.649 H2  WQ9 25 
WQ9 H4  H4  H  0 1 N N N N N N 31.605 15.837 14.502 -4.519 1.053  -1.251 H4  WQ9 26 
WQ9 H5  H5  H  0 1 N N N N N N 33.367 15.966 14.828 -5.656 1.708  -0.040 H5  WQ9 27 
WQ9 H6  H6  H  0 1 N N N N N N 31.712 15.826 16.931 -3.081 2.710  -0.470 H6  WQ9 28 
WQ9 H7  H7  H  0 1 N N N N N N 33.012 17.066 16.950 -3.974 2.881  1.077  H7  WQ9 29 
WQ9 H8  H8  H  0 1 N N N N N N 31.710 17.881 18.546 -2.325 2.679  2.583  H8  WQ9 30 
WQ9 H9  H9  H  0 1 N N N N N N 30.611 19.235 18.118 -1.456 1.133  2.863  H9  WQ9 31 
WQ9 H10 H10 H  0 1 N N N N N N 29.005 17.845 19.080 -0.685 3.471  1.131  H10 WQ9 32 
WQ9 H11 H11 H  0 1 N N N N N N 29.958 16.357 18.756 0.360  2.263  1.925  H11 WQ9 33 
WQ9 H12 H12 H  0 1 N N N N N N 28.329 15.236 19.690 1.265  -0.804 -1.865 H12 WQ9 34 
WQ9 H13 H13 H  0 1 N N N N N N 28.929 12.976 20.451 3.169  -2.278 -1.353 H13 WQ9 35 
WQ9 H14 H14 H  0 1 N N N N N N 27.674 13.748 15.735 3.045  2.307  0.446  H14 WQ9 36 
WQ9 H15 H15 H  0 1 N N N N N N 29.586 17.013 15.036 -1.185 -0.311 0.371  H15 WQ9 37 
WQ9 H16 H16 H  0 1 N N N N N N 30.314 15.802 16.146 -1.966 0.590  -0.965 H16 WQ9 38 
WQ9 H17 H17 H  0 1 N N N N N N 32.951 18.861 16.247 -3.921 0.387  2.534  H17 WQ9 39 
WQ9 H18 H18 H  0 1 N N N N N N 31.612 19.620 15.320 -2.973 -0.843 1.643  H18 WQ9 40 
WQ9 CL1 CL1 CL 0 0 N Y N N N N 35.254 17.388 12.945 -7.350 -2.635 -0.666 CL1 WQ9 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 
WQ9 C2  C1  SING N N 1  
WQ9 O1  C1  DOUB N N 2  
WQ9 C1  N1  SING N N 3  
WQ9 N1  C3  SING N N 4  
WQ9 N1  C15 SING N N 5  
WQ9 C3  C4  SING N N 6  
WQ9 C15 C5  SING N N 7  
WQ9 O2  S1  DOUB N N 8  
WQ9 C14 C5  SING N N 9  
WQ9 C14 N2  SING N N 10 
WQ9 F1  C12 SING N N 11 
WQ9 C4  C5  SING N N 12 
WQ9 C5  C6  SING N N 13 
WQ9 C13 C12 DOUB Y N 14 
WQ9 C13 C8  SING Y N 15 
WQ9 N2  S1  SING N N 16 
WQ9 N2  C7  SING N N 17 
WQ9 S1  C8  SING N N 18 
WQ9 S1  O3  DOUB N N 19 
WQ9 C12 C11 SING Y N 20 
WQ9 C8  C9  DOUB Y N 21 
WQ9 C6  C7  SING N N 22 
WQ9 C11 BR1 SING N N 23 
WQ9 C11 C10 DOUB Y N 24 
WQ9 C9  C10 SING Y N 25 
WQ9 C2  H1  SING N N 26 
WQ9 C2  H2  SING N N 27 
WQ9 C3  H4  SING N N 28 
WQ9 C3  H5  SING N N 29 
WQ9 C4  H6  SING N N 30 
WQ9 C4  H7  SING N N 31 
WQ9 C6  H8  SING N N 32 
WQ9 C6  H9  SING N N 33 
WQ9 C7  H10 SING N N 34 
WQ9 C7  H11 SING N N 35 
WQ9 C9  H12 SING N N 36 
WQ9 C10 H13 SING N N 37 
WQ9 C13 H14 SING N N 38 
WQ9 C14 H15 SING N N 39 
WQ9 C14 H16 SING N N 40 
WQ9 C15 H17 SING N N 41 
WQ9 C15 H18 SING N N 42 
WQ9 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 
WQ9 InChI            InChI                1.06  "InChI=1S/C15H17BrClFN2O3S/c16-12-2-1-11(7-13(12)18)24(22,23)20-6-4-15(10-20)3-5-19(9-15)14(21)8-17/h1-2,7H,3-6,8-10H2/t15-/m1/s1" 
WQ9 InChIKey         InChI                1.06  RVTGGWFEHOZRDJ-OAHLLOKOSA-N                                                                                                        
WQ9 SMILES_CANONICAL CACTVS               3.385 "Fc1cc(ccc1Br)[S](=O)(=O)N2CC[C@@]3(CCN(C3)C(=O)CCl)C2"                                                                            
WQ9 SMILES           CACTVS               3.385 "Fc1cc(ccc1Br)[S](=O)(=O)N2CC[C]3(CCN(C3)C(=O)CCl)C2"                                                                              
WQ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CC[C@]3(C2)CCN(C3)C(=O)CCl)F)Br"                                                                             
WQ9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCC3(C2)CCN(C3)C(=O)CCl)F)Br"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           WQ9 
_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-[(5~{R})-2-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,7-diazaspiro[4.4]nonan-7-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 
WQ9 "Create component"   2023-10-10 PDBE 
WQ9 "Modify coordinates" 2024-04-03 PDBE 
WQ9 "Modify PCM"         2024-09-27 PDBE 
WQ9 "Initial release"    2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WQ9 
_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      ? 
# 
