data_A1B4P
# 
_chem_comp.id                                    A1B4P 
_chem_comp.name                                  "(3R)-3-hydroxy-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 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                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        308.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4P 
_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        7I5Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1B4P N1  N1  N 0 1 N N N N N N 11.529 13.936 17.868 4.364  -1.162 -2.008 N1  A1B4P 1  
A1B4P C4  C1  C 0 1 Y N N N N N 7.059  9.986  26.211 -4.498 1.818  -0.950 C4  A1B4P 2  
A1B4P C5  C2  C 0 1 Y N N N N N 7.713  11.118 25.757 -3.284 2.005  -0.314 C5  A1B4P 3  
A1B4P C6  C3  C 0 1 Y N N N N N 8.731  11.035 24.808 -2.599 0.923  0.201  C6  A1B4P 4  
A1B4P C7  C4  C 0 1 N N N N N N 9.416  12.318 24.383 -1.277 1.127  0.894  C7  A1B4P 5  
A1B4P C8  C5  C 0 1 N N N N N N 9.324  12.580 22.889 -0.156 0.910  -0.090 C8  A1B4P 6  
A1B4P C10 C6  C 0 1 N N N N N N 12.279 14.815 22.615 2.419  0.353  2.260  C10 A1B4P 7  
A1B4P C13 C7  C 0 1 N N N N N N 11.175 14.702 18.891 4.399  -0.332 -0.947 C13 A1B4P 8  
A1B4P O2  O1  O 0 1 N N N N N N 10.604 15.780 18.727 5.400  0.311  -0.712 O2  A1B4P 9  
A1B4P C12 C8  C 0 1 N N R N N N 11.436 14.177 20.316 3.194  -0.203 -0.051 C12 A1B4P 10 
A1B4P O1  O2  O 0 1 N N N N N N 12.235 12.991 20.330 2.536  -1.468 0.049  O1  A1B4P 11 
A1B4P C11 C9  C 0 1 N N N N N N 12.129 15.251 21.163 3.638  0.253  1.340  C11 A1B4P 12 
A1B4P C9  C10 C 0 1 N N N N N N 10.920 14.476 23.203 1.445  1.393  1.698  C9  A1B4P 13 
A1B4P C14 C11 C 0 1 N N N N N N 10.076 13.851 20.944 2.229  0.831  -0.639 C14 A1B4P 14 
A1B4P N   N2  N 0 1 N N N N N N 10.143 13.531 22.376 1.125  1.040  0.308  N   A1B4P 15 
A1B4P O   O3  O 0 1 N N N N N N 8.496  11.999 22.202 -0.407 0.618  -1.240 O   A1B4P 16 
A1B4P C1  C12 C 0 1 Y N N N N N 9.081  9.761  24.328 -3.132 -0.356 0.082  C1  A1B4P 17 
A1B4P S   S1  S 0 1 N N N N N N 10.435 9.616  23.204 -2.258 -1.741 0.732  S   A1B4P 18 
A1B4P C   C13 C 0 1 N N N N N N 10.502 7.864  22.824 -3.342 -3.136 0.322  C   A1B4P 19 
A1B4P C3  C14 C 0 1 Y N N N N N 7.397  8.750  25.721 -5.034 0.549  -1.066 C3  A1B4P 20 
A1B4P C2  C15 C 0 1 Y N N N N N 8.405  8.626  24.782 -4.352 -0.539 -0.557 C2  A1B4P 21 
A1B4P H17 H1  H 0 1 N N N N N N 11.333 14.229 16.932 5.140  -1.245 -2.585 H17 A1B4P 22 
A1B4P H16 H2  H 0 1 N N N N N N 11.992 13.065 18.032 3.565  -1.679 -2.193 H16 A1B4P 23 
A1B4P H5  H3  H 0 1 N N N N N N 6.280  10.076 26.954 -5.032 2.667  -1.352 H5  A1B4P 24 
A1B4P H6  H4  H 0 1 N N N N N N 7.429  12.085 26.146 -2.871 2.999  -0.222 H6  A1B4P 25 
A1B4P H7  H5  H 0 1 N N N N N N 8.945  13.158 24.915 -1.224 2.143  1.285  H7  A1B4P 26 
A1B4P H8  H6  H 0 1 N N N N N N 10.478 12.256 24.662 -1.182 0.416  1.714  H8  A1B4P 27 
A1B4P H11 H7  H 0 1 N N N N N N 12.732 15.632 23.195 1.924  -0.616 2.314  H11 A1B4P 28 
A1B4P H12 H8  H 0 1 N N N N N N 12.927 13.928 22.663 2.739  0.655  3.257  H12 A1B4P 29 
A1B4P H15 H9  H 0 1 N N N N N N 11.814 12.319 19.807 2.226  -1.818 -0.798 H15 A1B4P 30 
A1B4P H14 H10 H 0 1 N N N N N N 11.531 16.173 21.128 4.118  1.229  1.266  H14 A1B4P 31 
A1B4P H13 H11 H 0 1 N N N N N N 13.127 15.446 20.744 4.344  -0.468 1.751  H13 A1B4P 32 
A1B4P H10 H12 H 0 1 N N N N N N 10.342 15.406 23.305 0.531  1.398  2.293  H10 A1B4P 33 
A1B4P H9  H13 H 0 1 N N N N N N 11.072 14.027 24.196 1.906  2.381  1.730  H9  A1B4P 34 
A1B4P H18 H14 H 0 1 N N N N N N 9.417  14.722 20.814 2.755  1.772  -0.801 H18 A1B4P 35 
A1B4P H19 H15 H 0 1 N N N N N N 9.649  12.986 20.415 1.834  0.465  -1.587 H19 A1B4P 36 
A1B4P H1  H16 H 0 1 N N N N N N 11.326 7.672  22.121 -3.470 -3.191 -0.759 H1  A1B4P 37 
A1B4P H   H17 H 0 1 N N N N N N 10.670 7.294  23.750 -2.895 -4.062 0.683  H   A1B4P 38 
A1B4P H2  H18 H 0 1 N N N N N N 9.551  7.551  22.368 -4.314 -2.993 0.795  H2  A1B4P 39 
A1B4P H4  H19 H 0 1 N N N N N N 6.875  7.871  26.069 -5.982 0.407  -1.563 H4  A1B4P 40 
A1B4P H3  H20 H 0 1 N N N N N N 8.670  7.651  24.400 -4.769 -1.531 -0.652 H3  A1B4P 41 
# 
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 
A1B4P C   S   SING N N 1  
A1B4P S   C1  SING N N 2  
A1B4P C1  C2  DOUB Y N 3  
A1B4P C2  C3  SING Y N 4  
A1B4P C3  C4  DOUB Y N 5  
A1B4P C4  C5  SING Y N 6  
A1B4P C5  C6  DOUB Y N 7  
A1B4P C1  C6  SING Y N 8  
A1B4P C6  C7  SING N N 9  
A1B4P C7  C8  SING N N 10 
A1B4P O   C8  DOUB N N 11 
A1B4P C8  N   SING N N 12 
A1B4P N   C9  SING N N 13 
A1B4P C9  C10 SING N N 14 
A1B4P C10 C11 SING N N 15 
A1B4P C11 C12 SING N N 16 
A1B4P O1  C12 SING N N 17 
A1B4P C12 C13 SING N N 18 
A1B4P N1  C13 SING N N 19 
A1B4P C13 O2  DOUB N N 20 
A1B4P C14 C12 SING N N 21 
A1B4P N   C14 SING N N 22 
A1B4P N1  H17 SING N N 23 
A1B4P N1  H16 SING N N 24 
A1B4P C4  H5  SING N N 25 
A1B4P C5  H6  SING N N 26 
A1B4P C7  H7  SING N N 27 
A1B4P C7  H8  SING N N 28 
A1B4P C10 H11 SING N N 29 
A1B4P C10 H12 SING N N 30 
A1B4P O1  H15 SING N N 31 
A1B4P C11 H14 SING N N 32 
A1B4P C11 H13 SING N N 33 
A1B4P C9  H10 SING N N 34 
A1B4P C9  H9  SING N N 35 
A1B4P C14 H18 SING N N 36 
A1B4P C14 H19 SING N N 37 
A1B4P C   H1  SING N N 38 
A1B4P C   H   SING N N 39 
A1B4P C   H2  SING N N 40 
A1B4P C3  H4  SING N N 41 
A1B4P C2  H3  SING N N 42 
# 
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 
A1B4P SMILES           ACDLabs              14.52   "OC1(CCCN(C1)C(=O)Cc1ccccc1SC)C(N)=O"                                                                                               
A1B4P InChI            InChI                1.06    "InChI=1S/C15H20N2O3S/c1-21-12-6-3-2-5-11(12)9-13(18)17-8-4-7-15(20,10-17)14(16)19/h2-3,5-6,20H,4,7-10H2,1H3,(H2,16,19)/t15-/m1/s1" 
A1B4P InChIKey         InChI                1.06    MATXBLKTWRNYBE-OAHLLOKOSA-N                                                                                                         
A1B4P SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[C@@](O)(C2)C(N)=O"                                                                                           
A1B4P SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[C](O)(C2)C(N)=O"                                                                                             
A1B4P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC[C@@](C2)(C(=O)N)O"                                                                                           
A1B4P SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCCC(C2)(C(=O)N)O"                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B4P "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-hydroxy-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide"        
A1B4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-1-[2-(2-methylsulfanylphenyl)ethanoyl]-3-oxidanyl-piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B4P "Create component" 2025-03-24 RCSB 
A1B4P "Initial release"  2025-04-02 RCSB 
# 
