data_A1BS0
# 
_chem_comp.id                                    A1BS0 
_chem_comp.name                                  "(3S)-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 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                     2025-01-15 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        292.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BS0 
_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        7HYL 
_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 
A1BS0 N1  N1  N 0 1 N N N N N N 11.446 13.731 17.876 4.361  -0.771 -2.287 N1  A1BS0 1  
A1BS0 C4  C1  C 0 1 Y N N N N N 6.975  10.131 26.310 -4.319 1.893  -0.823 C4  A1BS0 2  
A1BS0 C5  C2  C 0 1 Y N N N N N 7.665  11.224 25.820 -3.099 2.010  -0.181 C5  A1BS0 3  
A1BS0 C6  C3  C 0 1 Y N N N N N 8.671  11.075 24.868 -2.440 0.881  0.263  C6  A1BS0 4  
A1BS0 C7  C4  C 0 1 N N N N N N 9.427  12.304 24.411 -1.112 1.009  0.963  C7  A1BS0 5  
A1BS0 C8  C5  C 0 1 N N N N N N 9.167  12.672 22.959 0.002  0.828  -0.036 C8  A1BS0 6  
A1BS0 C10 C6  C 0 1 N N N N N N 12.359 14.228 22.441 2.566  0.062  2.266  C10 A1BS0 7  
A1BS0 C13 C7  C 0 1 N N N N N N 10.994 14.531 18.824 4.524  -0.467 -0.984 C13 A1BS0 8  
A1BS0 O1  O1  O 0 1 N N N N N N 10.618 15.684 18.594 5.636  -0.274 -0.541 O1  A1BS0 9  
A1BS0 C12 C8  C 0 1 N N S N N N 11.085 14.001 20.246 3.324  -0.365 -0.078 C12 A1BS0 10 
A1BS0 C11 C9  C 0 1 N N N N N N 12.199 14.739 21.011 3.781  -0.009 1.338  C11 A1BS0 11 
A1BS0 C9  C10 C 0 1 N N N N N N 11.040 14.308 23.177 1.617  1.159  1.774  C9  A1BS0 12 
A1BS0 C14 C11 C 0 1 N N N N N N 9.784  14.118 21.051 2.383  0.727  -0.597 C14 A1BS0 13 
A1BS0 N   N2  N 0 1 N N N N N N 9.966  13.629 22.428 1.286  0.902  0.366  N   A1BS0 14 
A1BS0 O   O2  O 0 1 N N N N N N 8.259  12.151 22.320 -0.257 0.615  -1.202 O   A1BS0 15 
A1BS0 C1  C12 C 0 1 Y N N N N N 8.967  9.777  24.422 -3.003 -0.374 0.064  C1  A1BS0 16 
A1BS0 S   S1  S 0 1 N N N N N N 10.225 9.583  23.200 -2.163 -1.818 0.623  S   A1BS0 17 
A1BS0 C   C13 C 0 1 N N N N N N 10.427 7.806  23.082 -3.281 -3.158 0.129  C   A1BS0 18 
A1BS0 C3  C14 C 0 1 Y N N N N N 7.280  8.868  25.870 -4.885 0.647  -1.018 C3  A1BS0 19 
A1BS0 C2  C15 C 0 1 Y N N N N N 8.282  8.679  24.940 -4.229 -0.487 -0.581 C2  A1BS0 20 
A1BS0 H17 H1  H 0 1 N N N N N N 11.493 14.053 16.930 5.134  -0.836 -2.870 H17 A1BS0 21 
A1BS0 H16 H2  H 0 1 N N N N N N 11.741 12.803 18.104 3.472  -0.929 -2.641 H16 A1BS0 22 
A1BS0 H6  H3  H 0 1 N N N N N N 6.193  10.272 27.042 -4.832 2.778  -1.169 H6  A1BS0 23 
A1BS0 H7  H4  H 0 1 N N N N N N 7.420  12.212 26.182 -2.662 2.985  -0.027 H7  A1BS0 24 
A1BS0 H8  H5  H 0 1 N N N N N N 9.127  13.152 25.044 -1.034 1.997  1.418  H8  A1BS0 25 
A1BS0 H9  H6  H 0 1 N N N N N N 10.504 12.116 24.535 -1.033 0.246  1.737  H9  A1BS0 26 
A1BS0 H12 H7  H 0 1 N N N N N N 13.105 14.843 22.965 2.048  -0.897 2.260  H12 A1BS0 27 
A1BS0 H13 H8  H 0 1 N N N N N N 12.698 13.182 22.417 2.895  0.292  3.279  H13 A1BS0 28 
A1BS0 H   H9  H 0 1 N N N N N N 11.358 12.937 20.197 2.799  -1.321 -0.062 H   A1BS0 29 
A1BS0 H14 H10 H 0 1 N N N N N N 11.955 15.811 21.044 4.285  0.958  1.325  H14 A1BS0 30 
A1BS0 H15 H11 H 0 1 N N N N N N 13.150 14.596 20.476 4.470  -0.772 1.700  H15 A1BS0 31 
A1BS0 H11 H12 H 0 1 N N N N N N 10.769 15.365 23.313 0.705  1.147  2.371  H11 A1BS0 32 
A1BS0 H10 H13 H 0 1 N N N N N N 11.149 13.828 24.161 2.102  2.130  1.867  H10 A1BS0 33 
A1BS0 H18 H14 H 0 1 N N N N N N 9.475  15.173 21.083 2.932  1.663  -0.700 H18 A1BS0 34 
A1BS0 H19 H15 H 0 1 N N N N N N 9.002  13.521 20.558 1.979  0.431  -1.565 H19 A1BS0 35 
A1BS0 H2  H16 H 0 1 N N N N N N 11.201 7.573  22.336 -4.248 -3.022 0.614  H2  A1BS0 36 
A1BS0 H1  H17 H 0 1 N N N N N N 10.730 7.406  24.061 -3.411 -3.142 -0.953 H1  A1BS0 37 
A1BS0 H3  H18 H 0 1 N N N N N N 9.474  7.348  22.777 -2.855 -4.116 0.429  H3  A1BS0 38 
A1BS0 H5  H19 H 0 1 N N N N N N 6.734  8.018  26.253 -5.837 0.559  -1.519 H5  A1BS0 39 
A1BS0 H4  H20 H 0 1 N N N N N N 8.535  7.681  24.614 -4.669 -1.461 -0.738 H4  A1BS0 40 
# 
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 
A1BS0 C   S   SING N N 1  
A1BS0 S   C1  SING N N 2  
A1BS0 C1  C2  DOUB Y N 3  
A1BS0 C2  C3  SING Y N 4  
A1BS0 C3  C4  DOUB Y N 5  
A1BS0 C4  C5  SING Y N 6  
A1BS0 C5  C6  DOUB Y N 7  
A1BS0 C1  C6  SING Y N 8  
A1BS0 C6  C7  SING N N 9  
A1BS0 C7  C8  SING N N 10 
A1BS0 O   C8  DOUB N N 11 
A1BS0 C8  N   SING N N 12 
A1BS0 N   C9  SING N N 13 
A1BS0 C9  C10 SING N N 14 
A1BS0 C10 C11 SING N N 15 
A1BS0 C11 C12 SING N N 16 
A1BS0 C12 C13 SING N N 17 
A1BS0 N1  C13 SING N N 18 
A1BS0 C13 O1  DOUB N N 19 
A1BS0 C14 C12 SING N N 20 
A1BS0 N   C14 SING N N 21 
A1BS0 N1  H17 SING N N 22 
A1BS0 N1  H16 SING N N 23 
A1BS0 C4  H6  SING N N 24 
A1BS0 C5  H7  SING N N 25 
A1BS0 C7  H8  SING N N 26 
A1BS0 C7  H9  SING N N 27 
A1BS0 C10 H12 SING N N 28 
A1BS0 C10 H13 SING N N 29 
A1BS0 C12 H   SING N N 30 
A1BS0 C11 H14 SING N N 31 
A1BS0 C11 H15 SING N N 32 
A1BS0 C9  H11 SING N N 33 
A1BS0 C9  H10 SING N N 34 
A1BS0 C14 H18 SING N N 35 
A1BS0 C14 H19 SING N N 36 
A1BS0 C   H2  SING N N 37 
A1BS0 C   H1  SING N N 38 
A1BS0 C   H3  SING N N 39 
A1BS0 C3  H5  SING N N 40 
A1BS0 C2  H4  SING N N 41 
# 
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 
A1BS0 SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1SC)N1CCCC(C1)C(N)=O"                                                                                                 
A1BS0 InChI            InChI                1.06    "InChI=1S/C15H20N2O2S/c1-20-13-7-3-2-5-11(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" 
A1BS0 InChIKey         InChI                1.06    OEVXZKJZIWUQNR-LBPRGKRZSA-N                                                                                                        
A1BS0 SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                            
A1BS0 SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                              
A1BS0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                            
A1BS0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=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 
A1BS0 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide"      
A1BS0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methylsulfanylphenyl)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 
A1BS0 "Create component" 2025-01-15 RCSB 
A1BS0 "Initial release"  2025-02-26 RCSB 
# 
