data_WQT
# 
_chem_comp.id                                    WQT 
_chem_comp.name                                  "2-chloranyl-1-[8-(4-iodophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 Cl I 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                    2025-03-14 
_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                        470.710 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WQT 
_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        8QSD 
_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 
WQT C4  C1  C  0 1 N N N N N N -11.751 -31.115 -15.743 3.192  -0.887 0.019  C4  WQT 1  
WQT C14 C2  C  0 1 N N N N N N -13.052 -31.751 -13.898 2.517  -1.638 -2.153 C14 WQT 2  
WQT C5  C3  C  0 1 N N N N N N -11.085 -29.932 -16.469 2.210  0.269  0.252  C5  WQT 3  
WQT C6  C4  C  0 1 N N N N N N -10.984 -32.424 -15.645 2.776  -2.189 0.702  C6  WQT 4  
WQT C11 C5  C  0 1 Y N N N N N -7.331  -34.269 -13.894 -1.915 -0.265 1.228  C11 WQT 5  
WQT C7  C6  C  0 1 Y N N N N N -9.671  -34.806 -14.074 -0.815 -2.177 0.299  C7  WQT 6  
WQT C8  C7  C  0 1 Y N N N N N -9.755  -34.883 -12.696 -1.584 -2.065 -0.845 C8  WQT 7  
WQT C9  C8  C  0 1 Y N N N N N -8.628  -34.664 -11.914 -2.522 -1.056 -0.950 C9  WQT 8  
WQT C10 C9  C  0 1 Y N N N N N -7.411  -34.365 -12.509 -2.685 -0.152 0.084  C10 WQT 9  
WQT C12 C10 C  0 1 Y N N N N N -8.465  -34.482 -14.670 -0.981 -1.277 1.335  C12 WQT 10 
WQT C13 C11 C  0 1 N N N N N N -12.361 -33.090 -13.758 2.144  -3.016 -1.596 C13 WQT 11 
WQT N1  N1  N  0 1 N N N N N N -11.989 -30.216 -17.587 3.407  1.111  0.445  N1  WQT 12 
WQT N2  N2  N  0 1 N N N N N N -11.808 -33.502 -15.064 1.806  -2.874 -0.171 N2  WQT 13 
WQT C3  C12 C  0 1 N N N N N N -12.883 -31.065 -16.780 4.210  -0.069 0.825  C3  WQT 14 
WQT C1  C13 C  0 1 N N N N N N -11.997 -29.829 -18.852 3.665  2.428  0.323  C1  WQT 15 
WQT C2  C14 C  0 1 N N N N N N -10.948 -28.825 -19.279 2.571  3.374  -0.100 C2  WQT 16 
WQT I1  I1  I  0 1 N N N N N N -5.693  -34.022 -11.310 -4.096 1.388  -0.082 I1  WQT 17 
WQT O1  O1  O  0 1 N N N N N N -12.813 -30.268 -19.646 4.778  2.852  0.553  O1  WQT 18 
WQT O2  O2  O  0 1 N N N N N N -12.065 -35.858 -14.414 0.591  -3.674 1.822  O2  WQT 19 
WQT O3  O3  O  0 1 N N N N N N -10.748 -35.242 -16.421 -0.035 -4.493 -0.455 O3  WQT 20 
WQT O4  O4  O  0 1 N N N N N N -12.177 -30.763 -14.439 3.553  -1.066 -1.348 O4  WQT 21 
WQT S1  S1  S  0 1 N N N N N N -11.136 -34.992 -15.068 0.382  -3.464 0.433  S1  WQT 22 
WQT H1  H1  H  0 1 N N N N N N -13.394 -31.420 -12.906 2.870  -1.744 -3.178 H1  WQT 23 
WQT H2  H2  H  0 1 N N N N N N -13.919 -31.865 -14.566 1.641  -0.989 -2.134 H2  WQT 24 
WQT H3  H3  H  0 1 N N N N N N -10.017 -30.070 -16.693 1.624  0.533  -0.628 H3  WQT 25 
WQT H4  H4  H  0 1 N N N N N N -11.236 -28.953 -15.991 1.601  0.154  1.150  H4  WQT 26 
WQT H5  H5  H  0 1 N N N N N N -10.664 -32.725 -16.653 3.650  -2.823 0.850  H5  WQT 27 
WQT H6  H6  H  0 1 N N N N N N -10.099 -32.271 -15.010 2.313  -1.969 1.664  H6  WQT 28 
WQT H7  H7  H  0 1 N N N N N N -6.390  -34.029 -14.366 -2.042 0.441  2.036  H7  WQT 29 
WQT H8  H8  H  0 1 N N N N N N -10.700 -35.114 -12.226 -1.454 -2.768 -1.654 H8  WQT 30 
WQT H9  H9  H  0 1 N N N N N N -8.700  -34.727 -10.838 -3.123 -0.968 -1.843 H9  WQT 31 
WQT H10 H10 H  0 1 N N N N N N -8.404  -34.394 -15.745 -0.380 -1.365 2.228  H10 WQT 32 
WQT H11 H11 H  0 1 N N N N N N -13.086 -33.842 -13.414 1.283  -3.409 -2.138 H11 WQT 33 
WQT H12 H12 H  0 1 N N N N N N -11.545 -33.006 -13.025 2.988  -3.697 -1.707 H12 WQT 34 
WQT H13 H13 H  0 1 N N N N N N -13.803 -30.571 -16.436 4.198  -0.283 1.894  H13 WQT 35 
WQT H14 H14 H  0 1 N N N N N N -13.136 -32.034 -17.235 5.214  -0.074 0.400  H14 WQT 36 
WQT H15 H15 H  0 1 N N N N N N -9.961  -29.219 -18.995 2.201  3.085  -1.084 H15 WQT 37 
WQT H16 H16 H  0 1 N N N N N N -11.000 -28.719 -20.373 1.755  3.331  0.622  H16 WQT 38 
WQT CL1 CL1 CL 0 0 N Y N N N N -11.127 -27.222 -18.562 3.222  5.053  -0.172 CL1 WQT 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 
WQT O1  C1  DOUB N N 1  
WQT C2  C1  SING N N 2  
WQT C1  N1  SING N N 3  
WQT N1  C3  SING N N 4  
WQT N1  C5  SING N N 5  
WQT C3  C4  SING N N 6  
WQT C5  C4  SING N N 7  
WQT O3  S1  DOUB N N 8  
WQT C4  C6  SING N N 9  
WQT C4  O4  SING N N 10 
WQT C6  N2  SING N N 11 
WQT S1  N2  SING N N 12 
WQT S1  O2  DOUB N N 13 
WQT S1  C7  SING N N 14 
WQT N2  C13 SING N N 15 
WQT C12 C7  DOUB Y N 16 
WQT C12 C11 SING Y N 17 
WQT O4  C14 SING N N 18 
WQT C7  C8  SING Y N 19 
WQT C14 C13 SING N N 20 
WQT C11 C10 DOUB Y N 21 
WQT C8  C9  DOUB Y N 22 
WQT C10 C9  SING Y N 23 
WQT C10 I1  SING N N 24 
WQT C14 H1  SING N N 25 
WQT C14 H2  SING N N 26 
WQT C5  H3  SING N N 27 
WQT C5  H4  SING N N 28 
WQT C6  H5  SING N N 29 
WQT C6  H6  SING N N 30 
WQT C11 H7  SING N N 31 
WQT C8  H8  SING N N 32 
WQT C9  H9  SING N N 33 
WQT C12 H10 SING N N 34 
WQT C13 H11 SING N N 35 
WQT C13 H12 SING N N 36 
WQT C3  H13 SING N N 37 
WQT C3  H14 SING N N 38 
WQT C2  H15 SING N N 39 
WQT C2  H16 SING N N 40 
WQT 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 
WQT InChI            InChI                1.06  "InChI=1S/C14H16ClIN2O4S/c15-7-13(19)17-8-14(9-17)10-18(5-6-22-14)23(20,21)12-3-1-11(16)2-4-12/h1-4H,5-10H2" 
WQT InChIKey         InChI                1.06  GCSBMYJFFNJXJZ-UHFFFAOYSA-N                                                                                  
WQT SMILES_CANONICAL CACTVS               3.385 "ClCC(=O)N1CC2(C1)CN(CCO2)[S](=O)(=O)c3ccc(I)cc3"                                                            
WQT SMILES           CACTVS               3.385 "ClCC(=O)N1CC2(C1)CN(CCO2)[S](=O)(=O)c3ccc(I)cc3"                                                            
WQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)CCl)I"                                                              
WQT SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)CCl)I"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           WQT 
_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-1-[8-(4-iodophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]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 
WQT "Create component" 2023-10-10 PDBE 
WQT "Modify PCM"       2024-09-27 PDBE 
WQT "Initial release"  2025-03-19 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WQT 
_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      ? 
# 
