data_A1B3T
# 
_chem_comp.id                                    A1B3T 
_chem_comp.name                                  "2-(methylsulfanyl)phenyl (3S)-3-carbamoylpiperidine-1-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 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                     2025-03-21 
_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                        294.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3T 
_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        7I5C 
_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 
A1B3T N1  N1  N 0 1 N N N N N N 23.681 13.740 14.985 4.377  -0.615 -2.251 N1  A1B3T 1  
A1B3T C4  C1  C 0 1 Y N N N N N 28.548 10.506 7.058  -4.372 1.808  -0.637 C4  A1B3T 2  
A1B3T C5  C2  C 0 1 Y N N N N N 27.864 11.565 7.638  -3.103 1.967  -0.111 C5  A1B3T 3  
A1B3T C6  C3  C 0 1 Y N N N N N 26.800 11.290 8.487  -2.350 0.857  0.231  C6  A1B3T 4  
A1B3T C7  C4  C 0 1 N N N N N N 26.255 12.744 10.240 -0.067 0.896  -0.106 C7  A1B3T 5  
A1B3T C8  C5  C 0 1 N N N N N N 24.358 14.298 9.723  1.463  1.084  1.796  C8  A1B3T 6  
A1B3T C10 C6  C 0 1 N N N N N N 23.012 14.793 11.785 3.633  -0.084 1.385  C10 A1B3T 7  
A1B3T C13 C7  C 0 1 N N N N N N 25.445 14.252 11.966 2.337  0.798  -0.560 C13 A1B3T 8  
A1B3T O2  O1  O 0 1 N N N N N N 24.550 15.710 14.320 5.573  -0.250 -0.418 O2  A1B3T 9  
A1B3T C12 C8  C 0 1 N N N N N N 24.118 14.585 14.058 4.481  -0.398 -0.925 C12 A1B3T 10 
A1B3T C11 C9  C 0 1 N N S N N N 24.075 14.075 12.628 3.240  -0.339 -0.072 C11 A1B3T 11 
A1B3T C9  C10 C 0 1 N N N N N N 22.986 14.206 10.370 2.376  -0.057 2.257  C9  A1B3T 12 
A1B3T N   N2  N 0 1 N N N N N N 25.404 13.731 10.597 1.198  0.925  0.359  N   A1B3T 13 
A1B3T O1  O2  O 0 1 N N N N N N 27.139 12.313 10.935 -0.273 0.764  -1.296 O1  A1B3T 14 
A1B3T O   O3  O 0 1 N N N N N N 26.008 12.328 8.975  -1.101 1.013  0.748  O   A1B3T 15 
A1B3T C1  C11 C 0 1 Y N N N N N 26.419 9.980  8.780  -2.874 -0.421 0.044  C1  A1B3T 16 
A1B3T S   S1  S 0 1 N N N N N N 25.001 9.773  9.818  -1.919 -1.839 0.470  S   A1B3T 17 
A1B3T C   C12 C 0 1 N N N N N N 24.830 7.972  9.920  -3.018 -3.216 0.039  C   A1B3T 18 
A1B3T C3  C13 C 0 1 Y N N N N N 28.196 9.197  7.358  -4.896 0.541  -0.817 C3  A1B3T 19 
A1B3T C2  C14 C 0 1 Y N N N N N 27.128 8.929  8.212  -4.148 -0.573 -0.484 C2  A1B3T 20 
A1B3T H14 H1  H 0 1 N N N N N N 23.693 14.006 15.949 5.176  -0.652 -2.800 H14 A1B3T 21 
A1B3T H15 H2  H 0 1 N N N N N N 23.340 12.838 14.719 3.504  -0.737 -2.656 H15 A1B3T 22 
A1B3T H6  H3  H 0 1 N N N N N N 29.358 10.701 6.370  -4.958 2.675  -0.903 H6  A1B3T 23 
A1B3T H7  H4  H 0 1 N N N N N N 28.154 12.585 7.433  -2.699 2.959  0.032  H7  A1B3T 24 
A1B3T H8  H5  H 0 1 N N N N N N 24.591 15.355 9.526  0.524  1.046  2.348  H8  A1B3T 25 
A1B3T H9  H6  H 0 1 N N N N N N 24.344 13.742 8.774  1.954  2.040  1.975  H9  A1B3T 26 
A1B3T H12 H7  H 0 1 N N N N N N 23.252 15.865 11.731 4.296  -0.879 1.727  H12 A1B3T 27 
A1B3T H13 H8  H 0 1 N N N N N N 22.025 14.661 12.253 4.147  0.874  1.459  H13 A1B3T 28 
A1B3T H16 H9  H 0 1 N N N N N N 25.704 15.321 11.943 2.900  1.731  -0.575 H16 A1B3T 29 
A1B3T H17 H10 H 0 1 N N N N N N 26.204 13.703 12.543 1.976  0.573  -1.563 H17 A1B3T 30 
A1B3T H   H11 H 0 1 N N N N N N 23.835 13.002 12.647 2.704  -1.286 -0.143 H   A1B3T 31 
A1B3T H10 H12 H 0 1 N N N N N N 22.261 14.766 9.760  2.659  0.102  3.298  H10 A1B3T 32 
A1B3T H11 H13 H 0 1 N N N N N N 22.682 13.150 10.423 1.848  -1.006 2.164  H11 A1B3T 33 
A1B3T H1  H14 H 0 1 N N N N N N 23.965 7.720  10.551 -3.938 -3.141 0.619  H1  A1B3T 34 
A1B3T H3  H15 H 0 1 N N N N N N 24.679 7.560  8.911  -3.254 -3.174 -1.024 H3  A1B3T 35 
A1B3T H2  H16 H 0 1 N N N N N N 25.742 7.542  10.359 -2.523 -4.161 0.264  H2  A1B3T 36 
A1B3T H5  H17 H 0 1 N N N N N N 28.754 8.380  6.926  -5.887 0.421  -1.228 H5  A1B3T 37 
A1B3T H4  H18 H 0 1 N N N N N N 26.852 7.908  8.431  -4.558 -1.562 -0.630 H4  A1B3T 38 
# 
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 
A1B3T C   S   SING N N 1  
A1B3T S   C1  SING N N 2  
A1B3T C1  C2  DOUB Y N 3  
A1B3T C2  C3  SING Y N 4  
A1B3T C3  C4  DOUB Y N 5  
A1B3T C4  C5  SING Y N 6  
A1B3T C5  C6  DOUB Y N 7  
A1B3T C1  C6  SING Y N 8  
A1B3T C6  O   SING N N 9  
A1B3T O   C7  SING N N 10 
A1B3T O1  C7  DOUB N N 11 
A1B3T C7  N   SING N N 12 
A1B3T N   C8  SING N N 13 
A1B3T C8  C9  SING N N 14 
A1B3T C9  C10 SING N N 15 
A1B3T C10 C11 SING N N 16 
A1B3T C11 C12 SING N N 17 
A1B3T N1  C12 SING N N 18 
A1B3T C12 O2  DOUB N N 19 
A1B3T C13 C11 SING N N 20 
A1B3T N   C13 SING N N 21 
A1B3T N1  H14 SING N N 22 
A1B3T N1  H15 SING N N 23 
A1B3T C4  H6  SING N N 24 
A1B3T C5  H7  SING N N 25 
A1B3T C8  H8  SING N N 26 
A1B3T C8  H9  SING N N 27 
A1B3T C10 H12 SING N N 28 
A1B3T C10 H13 SING N N 29 
A1B3T C13 H16 SING N N 30 
A1B3T C13 H17 SING N N 31 
A1B3T C11 H   SING N N 32 
A1B3T C9  H10 SING N N 33 
A1B3T C9  H11 SING N N 34 
A1B3T C   H1  SING N N 35 
A1B3T C   H3  SING N N 36 
A1B3T C   H2  SING N N 37 
A1B3T C3  H5  SING N N 38 
A1B3T C2  H4  SING N N 39 
# 
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 
A1B3T SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Oc1ccccc1SC"                                                                                                
A1B3T InChI            InChI                1.06    "InChI=1S/C14H18N2O3S/c1-20-12-7-3-2-6-11(12)19-14(18)16-8-4-5-10(9-16)13(15)17/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,15,17)/t10-/m0/s1" 
A1B3T InChIKey         InChI                1.06    JNANTPWUFNHSLU-JTQLQIEISA-N                                                                                                       
A1B3T SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1OC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                           
A1B3T SMILES           CACTVS               3.385   "CSc1ccccc1OC(=O)N2CCC[CH](C2)C(N)=O"                                                                                             
A1B3T SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1OC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                           
A1B3T SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1OC(=O)N2CCCC(C2)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 
A1B3T "SYSTEMATIC NAME" ACDLabs              14.52   "2-(methylsulfanyl)phenyl (3S)-3-carbamoylpiperidine-1-carboxylate"        
A1B3T "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2-methylsulfanylphenyl) (3~{S})-3-aminocarbonylpiperidine-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B3T "Create component" 2025-03-21 RCSB 
A1B3T "Initial release"  2025-04-02 RCSB 
# 
