data_A1B4H
# 
_chem_comp.id                                    A1B4H 
_chem_comp.name                                  "(3S)-1-[2-(methylsulfanyl)phenyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N2 O2 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                        264.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4H 
_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        7I66 
_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 
A1B4H N1  N1  N 0 1 N N N N N N 11.498 13.564 18.121 4.916  0.180  -0.730 N1  A1B4H 1  
A1B4H C4  C1  C 0 1 Y N N N N N 8.159  12.823 25.441 -2.791 -2.215 -1.179 C4  A1B4H 2  
A1B4H C5  C2  C 0 1 Y N N N N N 9.045  13.396 24.544 -1.508 -2.010 -0.706 C5  A1B4H 3  
A1B4H C6  C3  C 0 1 Y N N N N N 9.815  12.584 23.713 -1.136 -0.764 -0.226 C6  A1B4H 4  
A1B4H C7  C4  C 0 1 N N N N N N 10.357 13.468 21.437 1.178  -0.111 -0.695 C7  A1B4H 5  
A1B4H C8  C5  C 0 1 N N S N N N 11.531 13.843 20.519 2.579  -0.384 -0.146 C8  A1B4H 6  
A1B4H C10 C6  C 0 1 N N N N N N 12.389 14.879 21.249 2.669  0.184  1.276  C10 A1B4H 7  
A1B4H O1  O1  O 0 1 N N N N N N 12.300 13.247 24.520 -0.537 -1.104 2.250  O1  A1B4H 8  
A1B4H C12 C7  C 0 1 N N N N N N 12.005 13.523 23.370 0.395  -0.775 1.548  C12 A1B4H 9  
A1B4H C11 C8  C 0 1 N N N N N N 12.994 14.245 22.495 1.749  -0.637 2.183  C11 A1B4H 10 
A1B4H C9  C9  C 0 1 N N N N N N 11.143 14.338 19.136 3.605  0.287  -1.024 C9  A1B4H 11 
A1B4H O   O2  O 0 1 N N N N N N 10.548 15.409 18.984 3.250  0.921  -1.995 O   A1B4H 12 
A1B4H N   N2  N 0 1 N N N N N N 10.776 13.202 22.842 0.164  -0.555 0.253  N   A1B4H 13 
A1B4H C1  C10 C 0 1 Y N N N N N 9.695  11.193 23.808 -2.061 0.281  -0.221 C1  A1B4H 14 
A1B4H S   S1  S 0 1 N N N N N N 10.825 10.226 22.856 -1.599 1.866  0.394  S   A1B4H 15 
A1B4H C   C11 C 0 1 N N N N N N 10.342 8.543  23.180 -3.117 2.840  0.193  C   A1B4H 16 
A1B4H C3  C12 C 0 1 Y N N N N N 8.021  11.448 25.509 -3.706 -1.178 -1.181 C3  A1B4H 17 
A1B4H C2  C13 C 0 1 Y N N N N N 8.781  10.626 24.692 -3.346 0.067  -0.698 C2  A1B4H 18 
A1B4H H11 H1  H 0 1 N N N N N N 11.285 13.840 17.184 5.199  -0.327 0.047  H11 A1B4H 19 
A1B4H H10 H2  H 0 1 N N N N N N 11.979 12.704 18.292 5.576  0.608  -1.297 H10 A1B4H 20 
A1B4H H6  H3  H 0 1 N N N N N N 7.572  13.454 26.092 -3.079 -3.186 -1.553 H6  A1B4H 21 
A1B4H H7  H4  H 0 1 N N N N N N 9.139  14.470 24.488 -0.795 -2.822 -0.711 H7  A1B4H 22 
A1B4H H9  H5  H 0 1 N N N N N N 9.876  12.563 21.038 1.062  0.959  -0.871 H9  A1B4H 23 
A1B4H H8  H6  H 0 1 N N N N N N 9.635  14.298 21.438 1.048  -0.647 -1.634 H8  A1B4H 24 
A1B4H H   H7  H 0 1 N N N N N N 12.146 12.940 20.388 2.760  -1.458 -0.123 H   A1B4H 25 
A1B4H H13 H8  H 0 1 N N N N N N 13.195 15.223 20.584 3.696  0.114  1.634  H13 A1B4H 26 
A1B4H H12 H9  H 0 1 N N N N N N 11.763 15.735 21.540 2.350  1.226  1.276  H12 A1B4H 27 
A1B4H H15 H10 H 0 1 N N N N N N 13.761 13.524 22.176 2.180  -1.626 2.336  H15 A1B4H 28 
A1B4H H14 H11 H 0 1 N N N N N N 13.464 15.041 23.092 1.648  -0.135 3.145  H14 A1B4H 29 
A1B4H H2  H12 H 0 1 N N N N N N 10.998 7.859  22.622 -3.396 2.865  -0.860 H2  A1B4H 30 
A1B4H H1  H13 H 0 1 N N N N N N 10.429 8.338  24.257 -3.920 2.384  0.771  H1  A1B4H 31 
A1B4H H3  H14 H 0 1 N N N N N N 9.300  8.393  22.861 -2.946 3.856  0.548  H3  A1B4H 32 
A1B4H H5  H15 H 0 1 N N N N N N 7.317  11.013 26.203 -4.707 -1.343 -1.551 H5  A1B4H 33 
A1B4H H4  H16 H 0 1 N N N N N N 8.665  9.553  24.741 -4.064 0.874  -0.696 H4  A1B4H 34 
# 
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 
A1B4H C   S   SING N N 1  
A1B4H S   C1  SING N N 2  
A1B4H C1  C2  DOUB Y N 3  
A1B4H C2  C3  SING Y N 4  
A1B4H C3  C4  DOUB Y N 5  
A1B4H C4  C5  SING Y N 6  
A1B4H C5  C6  DOUB Y N 7  
A1B4H C1  C6  SING Y N 8  
A1B4H C6  N   SING N N 9  
A1B4H N   C7  SING N N 10 
A1B4H C7  C8  SING N N 11 
A1B4H C9  C8  SING N N 12 
A1B4H N1  C9  SING N N 13 
A1B4H O   C9  DOUB N N 14 
A1B4H C8  C10 SING N N 15 
A1B4H C10 C11 SING N N 16 
A1B4H C11 C12 SING N N 17 
A1B4H N   C12 SING N N 18 
A1B4H C12 O1  DOUB N N 19 
A1B4H N1  H11 SING N N 20 
A1B4H N1  H10 SING N N 21 
A1B4H C4  H6  SING N N 22 
A1B4H C5  H7  SING N N 23 
A1B4H C7  H9  SING N N 24 
A1B4H C7  H8  SING N N 25 
A1B4H C8  H   SING N N 26 
A1B4H C10 H13 SING N N 27 
A1B4H C10 H12 SING N N 28 
A1B4H C11 H15 SING N N 29 
A1B4H C11 H14 SING N N 30 
A1B4H C   H2  SING N N 31 
A1B4H C   H1  SING N N 32 
A1B4H C   H3  SING N N 33 
A1B4H C3  H5  SING N N 34 
A1B4H C2  H4  SING N N 35 
# 
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 
A1B4H SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)c1ccccc1SC"                                                                                  
A1B4H InChI            InChI                1.06    "InChI=1S/C13H16N2O2S/c1-18-11-5-3-2-4-10(11)15-8-9(13(14)17)6-7-12(15)16/h2-5,9H,6-8H2,1H3,(H2,14,17)/t9-/m0/s1" 
A1B4H InChIKey         InChI                1.06    XFDPKKNIFJSWGV-VIFPVBQESA-N                                                                                       
A1B4H SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1N2C[C@H](CCC2=O)C(N)=O"                                                                                
A1B4H SMILES           CACTVS               3.385   "CSc1ccccc1N2C[CH](CCC2=O)C(N)=O"                                                                                 
A1B4H SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1N2C[C@H](CCC2=O)C(=O)N"                                                                                
A1B4H SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1N2CC(CCC2=O)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 
A1B4H "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[2-(methylsulfanyl)phenyl]-6-oxopiperidine-3-carboxamide"             
A1B4H "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(2-methylsulfanylphenyl)-6-oxidanylidene-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 
A1B4H "Create component" 2025-03-24 RCSB 
A1B4H "Initial release"  2025-04-02 RCSB 
# 
