data_A1B5B
# 
_chem_comp.id                                    A1B5B 
_chem_comp.name                                  "(3R,5S)-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3,5-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N3 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                        335.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5B 
_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        7I77 
_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 
A1B5B N1  N1  N 0 1 N N N N N N 21.555 14.955 8.507  -3.553 3.590  -0.368 N1  A1B5B 1  
A1B5B C4  C1  C 0 1 Y N N N N N 28.625 10.296 7.033  4.280  -0.014 -2.527 C4  A1B5B 2  
A1B5B C5  C2  C 0 1 Y N N N N N 27.938 11.389 7.529  3.016  -0.410 -2.130 C5  A1B5B 3  
A1B5B C6  C3  C 0 1 Y N N N N N 26.844 11.227 8.375  2.693  -0.450 -0.788 C6  A1B5B 4  
A1B5B C7  C4  C 0 1 N N N N N N 26.062 12.462 8.772  1.315  -0.882 -0.357 C7  A1B5B 5  
A1B5B C8  C5  C 0 1 N N N N N N 26.211 12.835 10.242 0.445  0.334  -0.161 C8  A1B5B 6  
A1B5B C10 C6  C 0 1 N N R N N N 23.089 14.610 10.338 -2.971 1.186  -0.410 C10 A1B5B 7  
A1B5B C13 C7  C 0 1 N N S N N N 23.979 14.210 12.655 -2.679 -1.296 -0.368 C13 A1B5B 8  
A1B5B C15 C8  C 0 1 N N N N N N 25.416 14.219 12.110 -1.402 -1.146 0.464  C15 A1B5B 9  
A1B5B O2  O1  O 0 1 N N N N N N 24.480 15.728 14.453 -4.470 -2.621 0.413  O2  A1B5B 10 
A1B5B C14 C9  C 0 1 N N N N N N 24.022 14.630 14.114 -3.344 -2.608 -0.037 C14 A1B5B 11 
A1B5B N2  N2  N 0 1 N N N N N N 23.645 13.712 14.998 -2.687 -3.767 -0.240 N2  A1B5B 12 
A1B5B C12 C10 C 0 1 N N N N N N 23.067 15.110 11.794 -3.633 -0.144 -0.043 C12 A1B5B 13 
A1B5B C11 C11 C 0 1 N N N N N N 22.311 15.541 9.423  -3.924 2.318  -0.121 C11 A1B5B 14 
A1B5B O1  O2  O 0 1 N N N N N N 22.405 16.772 9.534  -5.024 2.084  0.333  O1  A1B5B 15 
A1B5B C9  C12 C 0 1 N N N N N N 24.531 14.606 9.817  -1.697 1.365  0.421  C9  A1B5B 16 
A1B5B N   N3  N 0 1 N N N N N N 25.414 13.834 10.696 -0.837 0.189  0.227  N   A1B5B 17 
A1B5B O   O3  O 0 1 N N N N N N 27.026 12.295 10.966 0.900  1.441  -0.354 O   A1B5B 18 
A1B5B C1  C13 C 0 1 Y N N N N N 26.463 9.923  8.729  3.639  -0.091 0.164  C1  A1B5B 19 
A1B5B S   S1  S 0 1 N N N N N N 25.056 9.759  9.794  3.229  -0.133 1.877  S   A1B5B 20 
A1B5B C   C14 C 0 1 N N N N N N 24.829 7.992  9.944  4.761  0.416  2.678  C   A1B5B 21 
A1B5B C3  C15 C 0 1 Y N N N N N 28.244 9.024  7.386  5.227  0.339  -1.582 C3  A1B5B 22 
A1B5B C2  C16 C 0 1 Y N N N N N 27.158 8.823  8.231  4.909  0.307  -0.238 C2  A1B5B 23 
A1B5B H13 H1  H 0 1 N N N N N N 21.027 15.510 7.865  -2.674 3.777  -0.731 H13 A1B5B 24 
A1B5B H14 H2  H 0 1 N N N N N N 21.512 13.957 8.458  -4.168 4.318  -0.186 H14 A1B5B 25 
A1B5B H7  H3  H 0 1 N N N N N N 29.462 10.443 6.367  4.530  0.016  -3.577 H7  A1B5B 26 
A1B5B H8  H4  H 0 1 N N N N N N 28.255 12.385 7.256  2.281  -0.688 -2.870 H8  A1B5B 27 
A1B5B H9  H5  H 0 1 N N N N N N 26.414 13.307 8.162  0.878  -1.522 -1.123 H9  A1B5B 28 
A1B5B H10 H6  H 0 1 N N N N N N 24.997 12.280 8.566  1.384  -1.433 0.581  H10 A1B5B 29 
A1B5B H   H7  H 0 1 N N N N N N 22.670 13.594 10.287 -2.717 1.186  -1.470 H   A1B5B 30 
A1B5B H1  H8  H 0 1 N N N N N N 23.596 13.180 12.600 -2.428 -1.274 -1.428 H1  A1B5B 31 
A1B5B H19 H9  H 0 1 N N N N N N 25.839 15.229 12.213 -1.639 -1.260 1.522  H19 A1B5B 32 
A1B5B H20 H10 H 0 1 N N N N N N 26.028 13.506 12.682 -0.681 -1.908 0.168  H20 A1B5B 33 
A1B5B H17 H11 H 0 1 N N N N N N 23.727 13.897 15.977 -1.786 -3.757 -0.599 H17 A1B5B 34 
A1B5B H18 H12 H 0 1 N N N N N N 23.279 12.836 14.684 -3.114 -4.611 -0.027 H18 A1B5B 35 
A1B5B H15 H13 H 0 1 N N N N N N 23.432 16.147 11.832 -3.865 -0.154 1.022  H15 A1B5B 36 
A1B5B H16 H14 H 0 1 N N N N N N 22.038 15.069 12.181 -4.553 -0.262 -0.616 H16 A1B5B 37 
A1B5B H11 H15 H 0 1 N N N N N N 24.895 15.643 9.764  -1.170 2.261  0.095  H11 A1B5B 38 
A1B5B H12 H16 H 0 1 N N N N N N 24.547 14.160 8.812  -1.959 1.458  1.475  H12 A1B5B 39 
A1B5B H3  H17 H 0 1 N N N N N N 23.967 7.787  10.595 4.622  0.429  3.759  H3  A1B5B 40 
A1B5B H4  H18 H 0 1 N N N N N N 24.648 7.560  8.949  5.570  -0.269 2.423  H4  A1B5B 41 
A1B5B H2  H19 H 0 1 N N N N N N 25.733 7.542  10.380 5.012  1.419  2.332  H2  A1B5B 42 
A1B5B H6  H20 H 0 1 N N N N N N 28.792 8.175  7.005  6.213  0.647  -1.895 H6  A1B5B 43 
A1B5B H5  H21 H 0 1 N N N N N N 26.856 7.822  8.499  5.647  0.586  0.499  H5  A1B5B 44 
# 
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 
A1B5B C   S   SING N N 1  
A1B5B S   C1  SING N N 2  
A1B5B C1  C2  DOUB Y N 3  
A1B5B C2  C3  SING Y N 4  
A1B5B C3  C4  DOUB Y N 5  
A1B5B C4  C5  SING Y N 6  
A1B5B C5  C6  DOUB Y N 7  
A1B5B C1  C6  SING Y N 8  
A1B5B C6  C7  SING N N 9  
A1B5B C7  C8  SING N N 10 
A1B5B O   C8  DOUB N N 11 
A1B5B C8  N   SING N N 12 
A1B5B N   C9  SING N N 13 
A1B5B C9  C10 SING N N 14 
A1B5B C11 C10 SING N N 15 
A1B5B N1  C11 SING N N 16 
A1B5B O1  C11 DOUB N N 17 
A1B5B C10 C12 SING N N 18 
A1B5B C12 C13 SING N N 19 
A1B5B C13 C14 SING N N 20 
A1B5B N2  C14 SING N N 21 
A1B5B C14 O2  DOUB N N 22 
A1B5B C15 C13 SING N N 23 
A1B5B N   C15 SING N N 24 
A1B5B N1  H13 SING N N 25 
A1B5B N1  H14 SING N N 26 
A1B5B C4  H7  SING N N 27 
A1B5B C5  H8  SING N N 28 
A1B5B C7  H9  SING N N 29 
A1B5B C7  H10 SING N N 30 
A1B5B C10 H   SING N N 31 
A1B5B C13 H1  SING N N 32 
A1B5B C15 H19 SING N N 33 
A1B5B C15 H20 SING N N 34 
A1B5B N2  H17 SING N N 35 
A1B5B N2  H18 SING N N 36 
A1B5B C12 H15 SING N N 37 
A1B5B C12 H16 SING N N 38 
A1B5B C9  H11 SING N N 39 
A1B5B C9  H12 SING N N 40 
A1B5B C   H3  SING N N 41 
A1B5B C   H4  SING N N 42 
A1B5B C   H2  SING N N 43 
A1B5B C3  H6  SING N N 44 
A1B5B C2  H5  SING N N 45 
# 
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 
A1B5B SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1SC)N1CC(CC(C1)C(N)=O)C(N)=O"                                                                                                    
A1B5B InChI            InChI                1.06    "InChI=1S/C16H21N3O3S/c1-23-13-5-3-2-4-10(13)7-14(20)19-8-11(15(17)21)6-12(9-19)16(18)22/h2-5,11-12H,6-9H2,1H3,(H2,17,21)(H2,18,22)/t11-,12+" 
A1B5B InChIKey         InChI                1.06    QGOOPSUEGGPXHT-TXEJJXNPSA-N                                                                                                                   
A1B5B SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2C[C@@H](C[C@@H](C2)C(N)=O)C(N)=O"                                                                                          
A1B5B SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2C[CH](C[CH](C2)C(N)=O)C(N)=O"                                                                                              
A1B5B SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2C[C@@H](C[C@@H](C2)C(=O)N)C(=O)N"                                                                                          
A1B5B SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CC(CC(C2)C(=O)N)C(=O)N"                                                                                                    
# 
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 
A1B5B "SYSTEMATIC NAME" ACDLabs              14.52   "(3R,5S)-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3,5-dicarboxamide"         
A1B5B "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S},5~{R})-1-[2-(2-methylsulfanylphenyl)ethanoyl]piperidine-3,5-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B5B "Create component" 2025-03-24 RCSB 
A1B5B "Initial release"  2025-04-02 RCSB 
# 
