data_WPN
# 
_chem_comp.id                                    WPN 
_chem_comp.name                                  "~{N}-[[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 Br Cl 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                        409.726 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WPN 
_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        8QS4 
_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 
WPN C1  C1  C  0 1 N N N N N N 32.873 18.490 12.896 5.212  0.795  -0.138 C1  WPN 1  
WPN C2  C2  C  0 1 N N N N N N 33.950 17.554 12.361 6.363  0.862  0.833  C2  WPN 2  
WPN C3  C3  C  0 1 N N N N N N 32.769 17.654 15.231 3.182  -0.257 -0.978 C3  WPN 3  
WPN C4  C4  C  0 1 N N N N N N 31.314 17.575 15.669 2.301  -1.463 -0.643 C4  WPN 4  
WPN C5  C5  C  0 1 N N N N N N 30.491 16.749 14.688 1.662  -1.261 0.732  C5  WPN 5  
WPN C6  C6  C  0 1 N N N N N N 29.507 15.847 15.404 0.809  -2.485 1.079  C6  WPN 6  
WPN C10 C7  C  0 1 Y N N N N N 28.485 11.862 18.472 -3.512 1.337  0.053  C10 WPN 7  
WPN C11 C8  C  0 1 Y N N N N N 28.746 12.964 19.261 -3.465 0.535  -1.073 C11 WPN 8  
WPN C14 C9  C  0 1 N N N N N N 31.116 17.125 17.097 1.205  -1.604 -1.702 C14 WPN 9  
WPN C12 C10 C  0 1 Y N N N N N 28.421 14.217 18.784 -2.934 -0.738 -0.993 C12 WPN 10 
WPN C13 C11 C  0 1 N N N N N N 29.657 17.205 17.490 0.347  -2.832 -1.382 C13 WPN 11 
WPN C7  C12 C  0 1 Y N N N N N 27.800 14.354 17.559 -2.450 -1.211 0.213  C7  WPN 12 
WPN C8  C13 C  0 1 Y N N N N N 27.557 13.248 16.769 -2.497 -0.411 1.339  C8  WPN 13 
WPN C9  C14 C  0 1 Y N N N N N 27.897 11.990 17.228 -3.023 0.865  1.258  C9  WPN 14 
WPN N1  N1  N  0 1 N N N N N N 32.553 18.624 14.181 4.300  -0.192 -0.035 N1  WPN 15 
WPN N2  N2  N  0 1 N N N N N N 28.794 16.607 16.450 -0.155 -2.713 -0.006 N2  WPN 16 
WPN O1  O1  O  0 1 N N N N N N 32.371 19.240 12.077 5.104  1.632  -1.008 O1  WPN 17 
WPN O2  O2  O  0 1 N N N N N N 26.977 16.751 18.096 -1.885 -3.232 1.675  O2  WPN 18 
WPN O3  O3  O  0 1 N N N N N N 26.538 15.832 15.843 -2.342 -3.574 -0.759 O3  WPN 19 
WPN S1  S1  S  0 1 N N N N N N 27.396 15.957 16.980 -1.775 -2.835 0.315  S1  WPN 20 
WPN BR1 BR1 BR 0 0 N N N N N N 28.951 10.138 19.126 -4.237 3.080  -0.056 BR1 WPN 21 
WPN H1  H1  H  0 1 N N N N N N 34.676 17.332 13.157 5.977  0.964  1.847  H1  WPN 22 
WPN H2  H2  H  0 1 N N N N N N 33.488 16.618 12.015 6.954  -0.051 0.760  H2  WPN 23 
WPN H4  H4  H  0 1 N N N N N N 33.152 16.695 14.852 3.567  -0.360 -1.993 H4  WPN 24 
WPN H5  H5  H  0 1 N N N N N N 33.433 18.027 16.025 2.591  0.656  -0.905 H5  WPN 25 
WPN H6  H6  H  0 1 N N N N N N 30.920 18.601 15.611 2.912  -2.366 -0.630 H6  WPN 26 
WPN H7  H7  H  0 1 N N N N N N 31.171 16.128 14.086 2.443  -1.137 1.482  H7  WPN 27 
WPN H8  H8  H  0 1 N N N N N N 29.935 17.430 14.027 1.031  -0.371 0.713  H8  WPN 28 
WPN H9  H9  H  0 1 N N N N N N 28.779 15.454 14.679 1.451  -3.359 1.188  H9  WPN 29 
WPN H10 H10 H  0 1 N N N N N N 30.050 15.011 15.868 0.273  -2.305 2.011  H10 WPN 30 
WPN H11 H11 H  0 1 N N N N N N 29.197 12.847 20.235 -3.843 0.904  -2.015 H11 WPN 31 
WPN H12 H12 H  0 1 N N N N N N 31.460 16.085 17.198 0.579  -0.711 -1.698 H12 WPN 32 
WPN H13 H13 H  0 1 N N N N N N 31.705 17.772 17.764 1.661  -1.724 -2.684 H13 WPN 33 
WPN H14 H14 H  0 1 N N N N N N 28.653 15.093 19.371 -2.898 -1.365 -1.872 H14 WPN 34 
WPN H15 H15 H  0 1 N N N N N N 29.378 18.261 17.625 -0.494 -2.880 -2.075 H15 WPN 35 
WPN H16 H16 H  0 1 N N N N N N 29.509 16.663 18.436 0.951  -3.734 -1.477 H16 WPN 36 
WPN H17 H17 H  0 1 N N N N N N 27.103 13.366 15.796 -2.115 -0.779 2.280  H17 WPN 37 
WPN H18 H18 H  0 1 N N N N N N 27.705 11.117 16.622 -3.059 1.491  2.138  H18 WPN 38 
WPN H19 H19 H  0 1 N N N N N N 32.118 19.484 14.448 4.385  -0.860 0.664  H19 WPN 39 
WPN CL1 CL1 CL 0 0 N Y N N N N 34.774 18.348 11.007 7.400  2.283  0.438  CL1 WPN 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 
WPN O1  C1  DOUB N N 1  
WPN C2  C1  SING N N 2  
WPN C1  N1  SING N N 3  
WPN N1  C3  SING N N 4  
WPN C5  C6  SING N N 5  
WPN C5  C4  SING N N 6  
WPN C3  C4  SING N N 7  
WPN C6  N2  SING N N 8  
WPN C4  C14 SING N N 9  
WPN O3  S1  DOUB N N 10 
WPN N2  S1  SING N N 11 
WPN N2  C13 SING N N 12 
WPN C8  C9  DOUB Y N 13 
WPN C8  C7  SING Y N 14 
WPN S1  C7  SING N N 15 
WPN S1  O2  DOUB N N 16 
WPN C14 C13 SING N N 17 
WPN C9  C10 SING Y N 18 
WPN C7  C12 DOUB Y N 19 
WPN C10 BR1 SING N N 20 
WPN C10 C11 DOUB Y N 21 
WPN C12 C11 SING Y N 22 
WPN C2  H1  SING N N 23 
WPN C2  H2  SING N N 24 
WPN C3  H4  SING N N 25 
WPN C3  H5  SING N N 26 
WPN C4  H6  SING N N 27 
WPN C5  H7  SING N N 28 
WPN C5  H8  SING N N 29 
WPN C6  H9  SING N N 30 
WPN C6  H10 SING N N 31 
WPN C11 H11 SING N N 32 
WPN C14 H12 SING N N 33 
WPN C14 H13 SING N N 34 
WPN C12 H14 SING N N 35 
WPN C13 H15 SING N N 36 
WPN C13 H16 SING N N 37 
WPN C8  H17 SING N N 38 
WPN C9  H18 SING N N 39 
WPN N1  H19 SING N N 40 
WPN 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 
WPN InChI            InChI                1.06  "InChI=1S/C14H18BrClN2O3S/c15-12-1-3-13(4-2-12)22(20,21)18-7-5-11(6-8-18)10-17-14(19)9-16/h1-4,11H,5-10H2,(H,17,19)" 
WPN InChIKey         InChI                1.06  QWMBYQMPRPJMCY-UHFFFAOYSA-N                                                                                          
WPN SMILES_CANONICAL CACTVS               3.385 "ClCC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Br)cc2"                                                                        
WPN SMILES           CACTVS               3.385 "ClCC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Br)cc2"                                                                        
WPN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl)Br"                                                                          
WPN SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl)Br"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           WPN 
_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        "~{N}-[[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methyl]-2-chloranyl-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 
WPN "Create component" 2023-10-10 PDBE 
WPN "Modify PCM"       2024-09-27 PDBE 
WPN "Initial release"  2025-04-23 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            WPN 
_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      ? 
# 
