data_WQN
# 
_chem_comp.id                                    WQN 
_chem_comp.name                                  "1-[8-(4-bromophenyl)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 H16 Br Cl 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                        423.710 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WQN 
_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        ? 
_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 
WQN C1  C1  C  0 1 N N N N N N ? ? ? 5.710  -0.923 -0.031 C1  WQN 1  
WQN C10 C2  C  0 1 Y N N N N N ? ? ? -4.834 -0.259 -0.132 C10 WQN 2  
WQN C11 C3  C  0 1 Y N N N N N ? ? ? -4.437 0.931  0.451  C11 WQN 3  
WQN C12 C4  C  0 1 Y N N N N N ? ? ? -3.152 1.402  0.254  C12 WQN 4  
WQN C13 C5  C  0 1 N N N N N N ? ? ? 0.486  1.382  1.710  C13 WQN 5  
WQN C14 C6  C  0 1 N N N N N N ? ? ? 1.984  1.517  2.004  C14 WQN 6  
WQN C2  C7  C  0 1 N N N N N N ? ? ? 6.493  0.187  -0.684 C2  WQN 7  
WQN C3  C8  C  0 1 N N N N N N ? ? ? 3.361  0.146  -0.389 C3  WQN 8  
WQN C4  C9  C  0 1 N N N N N N ? ? ? 2.467  -0.440 0.712  C4  WQN 9  
WQN C5  C10 C  0 1 N N N N N N ? ? ? 3.310  -1.717 0.597  C5  WQN 10 
WQN C6  C11 C  0 1 N N N N N N ? ? ? 1.006  -0.629 0.278  C6  WQN 11 
WQN C7  C12 C  0 1 Y N N N N N ? ? ? -2.264 0.683  -0.524 C7  WQN 12 
WQN C8  C13 C  0 1 Y N N N N N ? ? ? -2.660 -0.506 -1.106 C8  WQN 13 
WQN C9  C14 C  0 1 Y N N N N N ? ? ? -3.943 -0.980 -0.906 C9  WQN 14 
WQN N1  N1  N  0 1 N N N N N N ? ? ? 4.366  -0.845 0.045  N1  WQN 15 
WQN N2  N2  N  0 1 N N N N N N ? ? ? 0.314  0.663  0.439  N2  WQN 16 
WQN O1  O1  O  0 1 N N N N N N ? ? ? 6.288  -1.889 0.420  O1  WQN 17 
WQN O2  O2  O  0 1 N N N N N N ? ? ? -0.164 0.697  -1.982 O2  WQN 18 
WQN O3  O3  O  0 1 N N N N N N ? ? ? -0.678 2.688  -0.562 O3  WQN 19 
WQN O4  O4  O  0 1 N N N N N N ? ? ? 2.593  0.223  1.966  O4  WQN 20 
WQN S1  S1  S  0 1 N N N N N N ? ? ? -0.627 1.284  -0.774 S1  WQN 21 
WQN BR1 BR1 BR 0 0 N N N N N N ? ? ? -6.591 -0.903 0.136  BR1 WQN 22 
WQN H1  H1  H  0 1 N N N N N N ? ? ? -5.131 1.493  1.058  H1  WQN 23 
WQN H2  H2  H  0 1 N N N N N N ? ? ? -2.842 2.331  0.709  H2  WQN 24 
WQN H3  H3  H  0 1 N N N N N N ? ? ? 0.005  0.824  2.514  H3  WQN 25 
WQN H4  H4  H  0 1 N N N N N N ? ? ? 0.038  2.372  1.634  H4  WQN 26 
WQN H5  H5  H  0 1 N N N N N N ? ? ? 2.445  2.158  1.253  H5  WQN 27 
WQN H6  H6  H  0 1 N N N N N N ? ? ? 2.122  1.956  2.992  H6  WQN 28 
WQN H7  H7  H  0 1 N N N N N N ? ? ? 6.175  0.295  -1.721 H7  WQN 29 
WQN H8  H8  H  0 1 N N N N N N ? ? ? 6.313  1.120  -0.150 H8  WQN 30 
WQN H10 H10 H  0 1 N N N N N N ? ? ? 2.985  -0.022 -1.398 H10 WQN 31 
WQN H11 H11 H  0 1 N N N N N N ? ? ? 3.656  1.180  -0.211 H11 WQN 32 
WQN H12 H12 H  0 1 N N N N N N ? ? ? 3.565  -2.164 1.558  H12 WQN 33 
WQN H13 H13 H  0 1 N N N N N N ? ? ? 2.917  -2.441 -0.118 H13 WQN 34 
WQN H14 H14 H  0 1 N N N N N N ? ? ? 0.969  -0.940 -0.766 H14 WQN 35 
WQN H15 H15 H  0 1 N N N N N N ? ? ? 0.530  -1.383 0.905  H15 WQN 36 
WQN H16 H16 H  0 1 N N N N N N ? ? ? -1.966 -1.067 -1.714 H16 WQN 37 
WQN H17 H17 H  0 1 N N N N N N ? ? ? -4.251 -1.912 -1.357 H17 WQN 38 
WQN CL1 CL1 CL 0 0 N Y N N N N ? ? ? 8.251  -0.206 -0.631 CL1 WQN 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 
WQN C2  C1  SING N N 1  
WQN O1  C1  DOUB N N 2  
WQN C1  N1  SING N N 3  
WQN N1  C5  SING N N 4  
WQN N1  C3  SING N N 5  
WQN C5  C4  SING N N 6  
WQN C3  C4  SING N N 7  
WQN O3  S1  DOUB N N 8  
WQN C4  C6  SING N N 9  
WQN C4  O4  SING N N 10 
WQN C6  N2  SING N N 11 
WQN C12 C11 DOUB Y N 12 
WQN C12 C7  SING Y N 13 
WQN S1  N2  SING N N 14 
WQN S1  C7  SING N N 15 
WQN S1  O2  DOUB N N 16 
WQN N2  C13 SING N N 17 
WQN C11 C10 SING Y N 18 
WQN O4  C14 SING N N 19 
WQN C7  C8  DOUB Y N 20 
WQN C14 C13 SING N N 21 
WQN C10 BR1 SING N N 22 
WQN C10 C9  DOUB Y N 23 
WQN C8  C9  SING Y N 24 
WQN C11 H1  SING N N 25 
WQN C12 H2  SING N N 26 
WQN C13 H3  SING N N 27 
WQN C13 H4  SING N N 28 
WQN C14 H5  SING N N 29 
WQN C14 H6  SING N N 30 
WQN C2  H7  SING N N 31 
WQN C2  H8  SING N N 32 
WQN C3  H10 SING N N 33 
WQN C3  H11 SING N N 34 
WQN C5  H12 SING N N 35 
WQN C5  H13 SING N N 36 
WQN C6  H14 SING N N 37 
WQN C6  H15 SING N N 38 
WQN C8  H16 SING N N 39 
WQN C9  H17 SING N N 40 
WQN 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 
WQN InChI            InChI                1.06  "InChI=1S/C14H16BrClN2O4S/c15-11-1-3-12(4-2-11)23(20,21)18-5-6-22-14(10-18)8-17(9-14)13(19)7-16/h1-4H,5-10H2" 
WQN InChIKey         InChI                1.06  JYJPDISSKQJQGN-UHFFFAOYSA-N                                                                                   
WQN SMILES_CANONICAL CACTVS               3.385 "ClCC(=O)N1CC2(C1)CN(CCO2)[S](=O)(=O)c3ccc(Br)cc3"                                                            
WQN SMILES           CACTVS               3.385 "ClCC(=O)N1CC2(C1)CN(CCO2)[S](=O)(=O)c3ccc(Br)cc3"                                                            
WQN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)CCl)Br"                                                              
WQN SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)N2CCOC3(C2)CN(C3)C(=O)CCl)Br"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           WQN 
_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-bromophenyl)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 
WQN "Create component"   2023-10-10 PDBE 
WQN "Modify PCM"         2024-09-27 PDBE 
WQN "Modify coordinates" 2025-03-11 RCSB 
WQN "Initial release"    2025-03-19 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WQN 
_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      ? 
# 
