data_WQI
# 
_chem_comp.id                                    WQI 
_chem_comp.name                                  "2-chloranyl-~{N}-[[1-(4-iodophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 Cl I 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                    2025-07-21 
_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                        456.727 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WQI 
_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        8QSH 
_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 
WQI C4  C1  C  0 1 N N N N N N -33.365 24.402 16.500 -3.558 -0.229 -0.757 C4  WQI 1  
WQI C14 C2  C  0 1 N N N N N N -33.863 25.331 15.404 -2.850 -1.335 -1.544 C14 WQI 2  
WQI C5  C3  C  0 1 N N N N N N -32.179 23.619 15.959 -3.141 -0.302 0.714  C5  WQI 3  
WQI C6  C4  C  0 1 N N N N N N -31.084 24.535 15.444 -1.629 -0.082 0.823  C6  WQI 4  
WQI C11 C5  C  0 1 Y N N N N N -29.935 29.613 15.791 3.434  0.310  1.224  C11 WQI 5  
WQI C7  C6  C  0 1 Y N N N N N -29.853 27.462 14.693 1.771  -1.185 0.367  C7  WQI 6  
WQI C8  C7  C  0 1 Y N N N N N -28.854 27.073 15.564 2.511  -1.346 -0.789 C8  WQI 7  
WQI C9  C8  C  0 1 Y N N N N N -28.368 27.955 16.524 3.710  -0.675 -0.942 C9  WQI 8  
WQI C10 C9  C  0 1 Y N N N N N -28.897 29.229 16.647 4.174  0.149  0.067  C10 WQI 9  
WQI C12 C10 C  0 1 Y N N N N N -30.409 28.730 14.822 2.233  -0.357 1.373  C12 WQI 10 
WQI C13 C11 C  0 1 N N N N N N -32.754 26.235 14.893 -1.335 -1.127 -1.460 C13 WQI 11 
WQI N1  N1  N  0 1 N N N N N N -35.587 24.207 17.582 -5.751 0.709  -0.217 N1  WQI 12 
WQI N2  N2  N  0 1 N N N N N N -31.616 25.441 14.403 -0.946 -1.050 -0.045 N2  WQI 13 
WQI C3  C12 C  0 1 N N N N N N -34.476 23.475 16.979 -5.073 -0.414 -0.868 C3  WQI 14 
WQI C1  C13 C  0 1 N N N N N N -36.801 24.270 17.044 -7.097 0.760  -0.190 C1  WQI 15 
WQI O1  O1  O  0 1 N N N N N N -37.061 23.782 15.931 -7.747 -0.125 -0.705 O1  WQI 16 
WQI S1  S1  S  0 1 N N N N N N -30.500 26.284 13.532 0.240  -2.035 0.558  S1  WQI 17 
WQI C2  C14 C  0 1 N N N N N N -37.894 24.950 17.852 -7.794 1.916  0.480  C2  WQI 18 
WQI O2  O2  O  0 1 N N N N N N -31.241 26.967 12.521 0.299  -3.166 -0.301 O2  WQI 19 
WQI O3  O3  O  0 1 N N N N N N -29.478 25.369 13.154 0.007  -2.133 1.957  O3  WQI 20 
WQI I1  I1  I  0 1 N N N N N N -28.152 30.532 18.193 5.999  1.154  -0.157 I1  WQI 21 
WQI H1  H1  H  0 1 N N N N N N -33.026 25.012 17.350 -3.280 0.742  -1.166 H1  WQI 22 
WQI H2  H2  H  0 1 N N N N N N -34.675 25.954 15.806 -3.108 -2.306 -1.120 H2  WQI 23 
WQI H3  H3  H  0 1 N N N N N N -34.244 24.726 14.568 -3.166 -1.298 -2.587 H3  WQI 24 
WQI H4  H4  H  0 1 N N N N N N -32.523 22.977 15.135 -3.663 0.471  1.278  H4  WQI 25 
WQI H5  H5  H  0 1 N N N N N N -31.769 22.993 16.765 -3.397 -1.282 1.116  H5  WQI 26 
WQI H6  H6  H  0 1 N N N N N N -30.274 23.926 15.015 -1.383 0.931  0.506  H6  WQI 27 
WQI H7  H7  H  0 1 N N N N N N -30.690 25.134 16.279 -1.313 -0.228 1.856  H7  WQI 28 
WQI H8  H8  H  0 1 N N N N N N -30.371 30.597 15.881 3.796  0.953  2.012  H8  WQI 29 
WQI H9  H9  H  0 1 N N N N N N -28.446 26.075 15.499 2.151  -1.993 -1.576 H9  WQI 30 
WQI H10 H10 H  0 1 N N N N N N -27.569 27.643 17.181 4.288  -0.800 -1.846 H10 WQI 31 
WQI H11 H11 H  0 1 N N N N N N -31.213 29.033 14.167 1.654  -0.232 2.277  H11 WQI 32 
WQI H12 H12 H  0 1 N N N N N N -32.414 26.886 15.712 -0.824 -1.965 -1.934 H12 WQI 33 
WQI H13 H13 H  0 1 N N N N N N -33.143 26.853 14.071 -1.065 -0.200 -1.966 H13 WQI 34 
WQI H14 H14 H  0 1 N N N N N N -35.426 24.686 18.445 -5.230 1.417  0.195  H14 WQI 35 
WQI H15 H15 H  0 1 N N N N N N -34.855 22.903 16.119 -5.358 -0.451 -1.919 H15 WQI 36 
WQI H16 H16 H  0 1 N N N N N N -34.061 22.783 17.726 -5.361 -1.345 -0.380 H16 WQI 37 
WQI H17 H17 H  0 1 N N N N N N -37.430 25.549 18.649 -7.509 1.952  1.531  H17 WQI 38 
WQI H18 H18 H  0 1 N N N N N N -38.473 25.609 17.188 -7.505 2.846  -0.008 H18 WQI 39 
WQI CL1 CL1 CL 0 0 N Y N N N N -39.022 23.725 18.607 -9.580 1.698  0.349  CL1 WQI 40 
# 
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 
WQI O2  S1  DOUB N N 1  
WQI O3  S1  DOUB N N 2  
WQI S1  N2  SING N N 3  
WQI S1  C7  SING N N 4  
WQI N2  C13 SING N N 5  
WQI N2  C6  SING N N 6  
WQI C7  C12 DOUB Y N 7  
WQI C7  C8  SING Y N 8  
WQI C12 C11 SING Y N 9  
WQI C13 C14 SING N N 10 
WQI C14 C4  SING N N 11 
WQI C6  C5  SING N N 12 
WQI C8  C9  DOUB Y N 13 
WQI C11 C10 DOUB Y N 14 
WQI O1  C1  DOUB N N 15 
WQI C5  C4  SING N N 16 
WQI C4  C3  SING N N 17 
WQI C9  C10 SING Y N 18 
WQI C10 I1  SING N N 19 
WQI C3  N1  SING N N 20 
WQI C1  N1  SING N N 21 
WQI C1  C2  SING N N 22 
WQI C4  H1  SING N N 23 
WQI C14 H2  SING N N 24 
WQI C14 H3  SING N N 25 
WQI C5  H4  SING N N 26 
WQI C5  H5  SING N N 27 
WQI C6  H6  SING N N 28 
WQI C6  H7  SING N N 29 
WQI C11 H8  SING N N 30 
WQI C8  H9  SING N N 31 
WQI C9  H10 SING N N 32 
WQI C12 H11 SING N N 33 
WQI C13 H12 SING N N 34 
WQI C13 H13 SING N N 35 
WQI N1  H14 SING N N 36 
WQI C3  H15 SING N N 37 
WQI C3  H16 SING N N 38 
WQI C2  H17 SING N N 39 
WQI C2  H18 SING N N 40 
WQI 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 
WQI InChI            InChI                1.06  "InChI=1S/C14H18ClIN2O3S/c15-9-14(19)17-10-11-5-7-18(8-6-11)22(20,21)13-3-1-12(16)2-4-13/h1-4,11H,5-10H2,(H,17,19)" 
WQI InChIKey         InChI                1.06  ZYFCDGWTEBSCPD-UHFFFAOYSA-N                                                                                         
WQI SMILES_CANONICAL CACTVS               3.385 "ClCC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(I)cc2"                                                                        
WQI SMILES           CACTVS               3.385 "ClCC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(I)cc2"                                                                        
WQI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl)I"                                                                          
WQI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl)I"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           WQI 
_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-~{N}-[[1-(4-iodophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WQI "Create component" 2023-10-10 PDBE 
WQI "Modify PCM"       2024-09-27 PDBE 
WQI "Initial release"  2025-04-16 RCSB 
WQI "Modify PCM"       2025-07-21 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 WQI CYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C2 SG ? ? 
2 WQI CSO None "Covalent chemical modification" "Amino-acid side chain" "Any position" C2 SG ? ? 
# 
