data_A1B2N
# 
_chem_comp.id                                    A1B2N 
_chem_comp.name                                  "(3S)-1-{[2-(methanesulfonyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N2 O4 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                        324.395 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2N 
_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        7I49 
_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 
A1B2N N1  N1  N 0 1 N N N N N N 11.404 13.744 17.911 4.585  0.832  -2.224 N1  A1B2N 1  
A1B2N C4  C1  C 0 1 Y N N N N N 10.542 8.639  23.672 -4.075 2.400  0.160  C4  A1B2N 2  
A1B2N C5  C2  C 0 1 Y N N N N N 10.696 10.005 23.781 -2.890 2.107  0.808  C5  A1B2N 3  
A1B2N C6  C3  C 0 1 Y N N N N N 9.692  10.806 24.322 -2.280 0.882  0.613  C6  A1B2N 4  
A1B2N C7  C4  C 0 1 N N N N N N 9.867  12.307 24.302 -0.987 0.563  1.320  C7  A1B2N 5  
A1B2N C8  C5  C 0 1 N N N N N N 9.444  12.888 22.966 0.175  0.970  0.451  C8  A1B2N 6  
A1B2N C10 C6  C 0 1 N N N N N N 12.606 14.400 22.422 2.561  -1.255 1.800  C10 A1B2N 7  
A1B2N C13 C7  C 0 1 N N N N N N 11.092 14.622 18.847 4.683  0.237  -1.018 C13 A1B2N 8  
A1B2N O3  O1  O 0 1 N N N N N N 10.686 15.758 18.590 5.775  0.028  -0.532 O3  A1B2N 9  
A1B2N C12 C8  C 0 1 N N S N N N 11.260 14.153 20.283 3.437  -0.167 -0.274 C12 A1B2N 10 
A1B2N C11 C9  C 0 1 N N N N N N 12.430 14.870 20.975 3.825  -0.814 1.058  C11 A1B2N 11 
A1B2N C9  C10 C 0 1 N N N N N N 11.308 14.539 23.197 1.692  -0.028 2.093  C9  A1B2N 12 
A1B2N C14 C11 C 0 1 N N N N N N 9.995  14.390 21.114 2.578  1.072  -0.004 C14 A1B2N 13 
A1B2N N   N2  N 0 1 N N N N N N 10.201 13.891 22.477 1.435  0.682  0.833  N   A1B2N 14 
A1B2N O2  O2  O 0 1 N N N N N N 8.475  12.451 22.361 -0.024 1.556  -0.592 O2  A1B2N 15 
A1B2N C1  C12 C 0 1 Y N N N N N 8.529  10.165 24.768 -2.855 -0.050 -0.230 C1  A1B2N 16 
A1B2N S   S1  S 0 1 N N N N N N 7.079  11.043 25.307 -2.073 -1.609 -0.484 S   A1B2N 17 
A1B2N O   O3  O 0 1 N N N N N N 6.177  10.088 25.887 -2.873 -2.245 -1.472 O   A1B2N 18 
A1B2N O1  O4  O 0 1 N N N N N N 6.606  11.827 24.200 -0.715 -1.282 -0.742 O1  A1B2N 19 
A1B2N C   C13 C 0 1 N N N N N N 7.601  12.136 26.576 -2.232 -2.460 1.110  C   A1B2N 20 
A1B2N C3  C14 C 0 1 Y N N N N N 9.400  8.034  24.123 -4.653 1.466  -0.679 C3  A1B2N 21 
A1B2N C2  C15 C 0 1 Y N N N N N 8.388  8.787  24.691 -4.040 0.243  -0.879 C2  A1B2N 22 
A1B2N H17 H1  H 0 1 N N N N N N 11.315 13.989 16.946 5.387  1.092  -2.703 H17 A1B2N 23 
A1B2N H16 H2  H 0 1 N N N N N N 11.729 12.834 18.168 3.713  0.996  -2.614 H16 A1B2N 24 
A1B2N H6  H3  H 0 1 N N N N N N 11.326 8.044  23.229 -4.552 3.357  0.312  H6  A1B2N 25 
A1B2N H7  H4  H 0 1 N N N N N N 11.613 10.463 23.440 -2.440 2.835  1.467  H7  A1B2N 26 
A1B2N H9  H5  H 0 1 N N N N N N 9.251  12.751 25.098 -0.945 1.108  2.263  H9  A1B2N 27 
A1B2N H8  H6  H 0 1 N N N N N N 10.926 12.548 24.480 -0.936 -0.508 1.517  H8  A1B2N 28 
A1B2N H12 H7  H 0 1 N N N N N N 13.382 15.010 22.907 2.002  -1.957 1.181  H12 A1B2N 29 
A1B2N H13 H8  H 0 1 N N N N N N 12.915 13.344 22.423 2.839  -1.737 2.737  H13 A1B2N 30 
A1B2N H   H9  H 0 1 N N N N N N 11.472 13.074 20.275 2.870  -0.879 -0.873 H   A1B2N 31 
A1B2N H14 H10 H 0 1 N N N N N N 12.236 15.953 20.973 4.370  -0.093 1.667  H14 A1B2N 32 
A1B2N H15 H11 H 0 1 N N N N N N 13.355 14.662 20.418 4.456  -1.682 0.870  H15 A1B2N 33 
A1B2N H11 H12 H 0 1 N N N N N N 11.078 15.607 23.328 0.746  -0.346 2.533  H11 A1B2N 34 
A1B2N H10 H13 H 0 1 N N N N N N 11.424 14.066 24.183 2.213  0.632  2.787  H10 A1B2N 35 
A1B2N H18 H14 H 0 1 N N N N N N 9.776  15.467 21.148 3.172  1.823  0.517  H18 A1B2N 36 
A1B2N H19 H15 H 0 1 N N N N N N 9.149  13.858 20.653 2.219  1.481  -0.948 H19 A1B2N 37 
A1B2N H2  H16 H 0 1 N N N N N N 8.295  12.880 26.157 -3.280 -2.479 1.408  H2  A1B2N 38 
A1B2N H1  H17 H 0 1 N N N N N N 6.726  12.649 27.001 -1.863 -3.481 1.015  H1  A1B2N 39 
A1B2N H3  H18 H 0 1 N N N N N N 8.110  11.564 27.366 -1.649 -1.932 1.863  H3  A1B2N 40 
A1B2N H5  H19 H 0 1 N N N N N N 9.288  6.963  24.035 -5.578 1.695  -1.186 H5  A1B2N 41 
A1B2N H4  H20 H 0 1 N N N N N N 7.498  8.307  25.070 -4.489 -0.486 -1.538 H4  A1B2N 42 
# 
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 
A1B2N C   S   SING N N 1  
A1B2N O   S   DOUB N N 2  
A1B2N O1  S   DOUB N N 3  
A1B2N S   C1  SING N N 4  
A1B2N C1  C2  DOUB Y N 5  
A1B2N C2  C3  SING Y N 6  
A1B2N C3  C4  DOUB Y N 7  
A1B2N C4  C5  SING Y N 8  
A1B2N C5  C6  DOUB Y N 9  
A1B2N C1  C6  SING Y N 10 
A1B2N C6  C7  SING N N 11 
A1B2N C7  C8  SING N N 12 
A1B2N O2  C8  DOUB N N 13 
A1B2N C8  N   SING N N 14 
A1B2N N   C9  SING N N 15 
A1B2N C9  C10 SING N N 16 
A1B2N C10 C11 SING N N 17 
A1B2N C11 C12 SING N N 18 
A1B2N C12 C13 SING N N 19 
A1B2N N1  C13 SING N N 20 
A1B2N C13 O3  DOUB N N 21 
A1B2N C14 C12 SING N N 22 
A1B2N N   C14 SING N N 23 
A1B2N N1  H17 SING N N 24 
A1B2N N1  H16 SING N N 25 
A1B2N C4  H6  SING N N 26 
A1B2N C5  H7  SING N N 27 
A1B2N C7  H9  SING N N 28 
A1B2N C7  H8  SING N N 29 
A1B2N C10 H12 SING N N 30 
A1B2N C10 H13 SING N N 31 
A1B2N C12 H   SING N N 32 
A1B2N C11 H14 SING N N 33 
A1B2N C11 H15 SING N N 34 
A1B2N C9  H11 SING N N 35 
A1B2N C9  H10 SING N N 36 
A1B2N C14 H18 SING N N 37 
A1B2N C14 H19 SING N N 38 
A1B2N C   H2  SING N N 39 
A1B2N C   H1  SING N N 40 
A1B2N C   H3  SING N N 41 
A1B2N C3  H5  SING N N 42 
A1B2N C2  H4  SING N N 43 
# 
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 
A1B2N SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1S(C)(=O)=O)N1CCCC(C1)C(N)=O"                                                                                               
A1B2N InChI            InChI                1.06    "InChI=1S/C15H20N2O4S/c1-22(20,21)13-7-3-2-5-11(13)9-14(18)17-8-4-6-12(10-17)15(16)19/h2-3,5,7,12H,4,6,8-10H2,1H3,(H2,16,19)/t12-/m0/s1" 
A1B2N InChIKey         InChI                1.06    PSAGHVQLKXCCTK-LBPRGKRZSA-N                                                                                                              
A1B2N SMILES_CANONICAL CACTVS               3.385   "C[S](=O)(=O)c1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                        
A1B2N SMILES           CACTVS               3.385   "C[S](=O)(=O)c1ccccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                          
A1B2N SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)c1ccccc1CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                          
A1B2N SMILES           "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)c1ccccc1CC(=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 
A1B2N "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-(methanesulfonyl)phenyl]acetyl}piperidine-3-carboxamide"     
A1B2N "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methylsulfonylphenyl)ethanoyl]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 
A1B2N "Create component" 2025-03-21 RCSB 
A1B2N "Initial release"  2025-04-02 RCSB 
# 
