data_W5T
# 
_chem_comp.id                                    W5T 
_chem_comp.name                                  "~{N}-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 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                     2023-09-25 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        330.830 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W5T 
_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        8Q5C 
_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 
W5T C4  C1  C  0 1 N N N N N N 30.975 17.580 15.754 2.522  0.755  0.534  C4  W5T 1  
W5T C14 C2  C  0 1 N N N N N N 30.241 16.558 14.902 1.828  0.606  -0.821 C14 W5T 2  
W5T C5  C3  C  0 1 N N N N N N 30.643 17.440 17.225 1.469  0.868  1.639  C5  W5T 3  
W5T C6  C4  C  0 1 N N N N N N 29.148 17.468 17.458 0.610  2.113  1.396  C6  W5T 4  
W5T C11 C5  C  0 1 Y N N N N N 27.658 11.920 17.203 -2.885 -1.468 -1.235 C11 W5T 5  
W5T C7  C6  C  0 1 Y N N N N N 27.462 14.268 17.617 -2.260 0.570  -0.143 C7  W5T 6  
W5T C8  C7  C  0 1 Y N N N N N 28.075 14.117 18.846 -2.701 0.059  1.064  C8  W5T 7  
W5T C9  C8  C  0 1 Y N N N N N 28.426 12.851 19.281 -3.238 -1.213 1.122  C9  W5T 8  
W5T C10 C9  C  0 1 Y N N N N N 28.216 11.769 18.454 -3.326 -1.979 -0.027 C10 W5T 9  
W5T C12 C10 C  0 1 Y N N N N N 27.285 13.183 16.780 -2.352 -0.194 -1.292 C12 W5T 10 
W5T C13 C11 C  0 1 N N N N N N 28.752 16.589 15.164 0.973  1.848  -1.092 C13 W5T 11 
W5T N1  N1  N  0 1 N N N N N N 32.359 18.489 14.373 4.484  -0.509 -0.196 N1  W5T 12 
W5T N2  N2  N  0 1 N N N N N N 28.511 16.446 16.610 0.055  2.046  0.038  N2  W5T 13 
W5T C3  C12 C  0 1 N N N N N N 32.466 17.534 15.452 3.404  -0.468 0.793  C3  W5T 14 
W5T C1  C13 C  0 1 N N N N N N 32.673 18.283 13.095 5.390  -1.506 -0.163 C1  W5T 15 
W5T C2  C14 C  0 1 N N N N N N 33.759 17.324 12.625 6.502  -1.548 -1.179 C2  W5T 16 
W5T O1  O1  O  0 1 N N N N N N 32.174 19.001 12.232 5.311  -2.370 0.685  O1  W5T 17 
W5T O2  O2  O  0 1 N N N N N N 26.255 15.787 15.878 -1.735 2.635  -1.556 O2  W5T 18 
W5T O3  O3  O  0 1 N N N N N N 26.597 16.663 18.169 -2.094 2.897  0.904  O3  W5T 19 
W5T S1  S1  S  0 1 N N N N N N 27.051 15.880 17.063 -1.575 2.191  -0.215 S1  W5T 20 
W5T CL2 CL1 CL 0 0 N N N N N N 28.687 10.182 19.009 -3.990 -3.582 0.047  CL2 W5T 21 
W5T H1  H1  H  0 1 N N N N N N 30.618 18.572 15.439 3.140  1.653  0.529  H1  W5T 22 
W5T H2  H2  H  0 1 N N N N N N 30.625 15.554 15.137 2.578  0.503  -1.605 H2  W5T 23 
W5T H3  H3  H  0 1 N N N N N N 30.422 16.781 13.840 1.191  -0.278 -0.808 H3  W5T 24 
W5T H4  H4  H  0 1 N N N N N N 31.045 16.485 17.593 0.835  -0.019 1.629  H4  W5T 25 
W5T H5  H5  H  0 1 N N N N N N 31.107 18.270 17.777 1.964  0.950  2.607  H5  W5T 26 
W5T H6  H6  H  0 1 N N N N N N 28.753 18.461 17.198 -0.202 2.144  2.122  H6  W5T 27 
W5T H7  H7  H  0 1 N N N N N N 28.936 17.254 18.516 1.226  3.007  1.498  H7  W5T 28 
W5T H8  H8  H  0 1 N N N N N N 27.514 11.063 16.561 -2.953 -2.066 -2.131 H8  W5T 29 
W5T H9  H9  H  0 1 N N N N N N 28.279 14.980 19.462 -2.629 0.656  1.961  H9  W5T 30 
W5T H10 H10 H  0 1 N N N N N N 28.861 12.712 20.260 -3.582 -1.612 2.065  H10 W5T 31 
W5T H11 H11 H  0 1 N N N N N N 26.857 13.321 15.798 -2.008 0.206  -2.234 H11 W5T 32 
W5T H12 H12 H  0 1 N N N N N N 28.337 17.546 14.815 1.619  2.721  -1.196 H12 W5T 33 
W5T H13 H13 H  0 1 N N N N N N 28.267 15.761 14.627 0.400  1.705  -2.008 H13 W5T 34 
W5T H14 H14 H  0 1 N N N N N N 32.014 19.397 14.610 4.548  0.182  -0.874 H14 W5T 35 
W5T H15 H15 H  0 1 N N N N N N 32.815 16.543 15.125 3.829  -0.405 1.794  H15 W5T 36 
W5T H16 H16 H  0 1 N N N N N N 33.091 17.886 16.286 2.802  -1.373 0.711  H16 W5T 37 
W5T H17 H17 H  0 1 N N N N N N 33.915 17.447 11.543 7.104  -0.643 -1.097 H17 W5T 38 
W5T H18 H18 H  0 1 N N N N N N 34.696 17.542 13.157 7.130  -2.420 -0.995 H18 W5T 39 
W5T H19 H19 H  0 1 N N N N N N 33.450 16.289 12.835 6.076  -1.612 -2.181 H19 W5T 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 
W5T O1  C1  DOUB N N 1  
W5T C2  C1  SING N N 2  
W5T C1  N1  SING N N 3  
W5T N1  C3  SING N N 4  
W5T C14 C13 SING N N 5  
W5T C14 C4  SING N N 6  
W5T C13 N2  SING N N 7  
W5T C3  C4  SING N N 8  
W5T C4  C5  SING N N 9  
W5T O2  S1  DOUB N N 10 
W5T N2  S1  SING N N 11 
W5T N2  C6  SING N N 12 
W5T C12 C11 DOUB Y N 13 
W5T C12 C7  SING Y N 14 
W5T S1  C7  SING N N 15 
W5T S1  O3  DOUB N N 16 
W5T C11 C10 SING Y N 17 
W5T C5  C6  SING N N 18 
W5T C7  C8  DOUB Y N 19 
W5T C10 CL2 SING N N 20 
W5T C10 C9  DOUB Y N 21 
W5T C8  C9  SING Y N 22 
W5T C4  H1  SING N N 23 
W5T C14 H2  SING N N 24 
W5T C14 H3  SING N N 25 
W5T C5  H4  SING N N 26 
W5T C5  H5  SING N N 27 
W5T C6  H6  SING N N 28 
W5T C6  H7  SING N N 29 
W5T C11 H8  SING N N 30 
W5T C8  H9  SING N N 31 
W5T C9  H10 SING N N 32 
W5T C12 H11 SING N N 33 
W5T C13 H12 SING N N 34 
W5T C13 H13 SING N N 35 
W5T N1  H14 SING N N 36 
W5T C3  H15 SING N N 37 
W5T C3  H16 SING N N 38 
W5T C2  H17 SING N N 39 
W5T C2  H18 SING N N 40 
W5T C2  H19 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 
W5T InChI            InChI                1.06  "InChI=1S/C14H19ClN2O3S/c1-11(18)16-10-12-6-8-17(9-7-12)21(19,20)14-4-2-13(15)3-5-14/h2-5,12H,6-10H2,1H3,(H,16,18)" 
W5T InChIKey         InChI                1.06  TUFYUMNYEVIILH-UHFFFAOYSA-N                                                                                         
W5T SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2"                                                                         
W5T SMILES           CACTVS               3.385 "CC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2"                                                                         
W5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl"                                                                           
W5T SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           W5T 
_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-chlorophenyl)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 
W5T "Create component" 2023-09-25 PDBE 
W5T "Modify PCM"       2024-09-27 PDBE 
W5T "Initial release"  2025-02-19 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            W5T 
_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      ? 
# 
