data_A1B5F
# 
_chem_comp.id                                    A1B5F 
_chem_comp.name                                  "(3S,5R)-5-methyl-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 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                        306.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5F 
_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        7I73 
_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 
A1B5F N1  N1  N 0 1 N N N N N N 10.962 15.509 17.418 -3.551 3.036  0.026  N1  A1B5F 1  
A1B5F C4  C1  C 0 1 Y N N N N N 5.330  12.443 25.360 3.866  0.457  2.514  C4  A1B5F 2  
A1B5F C5  C2  C 0 1 Y N N N N N 5.995  13.498 24.761 2.560  0.645  2.099  C5  A1B5F 3  
A1B5F C6  C3  C 0 1 Y N N N N N 7.137  13.289 23.992 2.238  0.548  0.761  C6  A1B5F 4  
A1B5F C7  C4  C 0 1 N N N N N N 7.935  14.491 23.546 0.814  0.753  0.310  C7  A1B5F 5  
A1B5F C8  C5  C 0 1 N N N N N N 7.838  14.806 22.060 0.124  -0.583 0.204  C8  A1B5F 6  
A1B5F C10 C6  C 0 1 N N R N N N 11.049 16.184 21.942 -3.141 -1.885 0.534  C10 A1B5F 7  
A1B5F C13 C7  C 0 1 N N S N N N 10.127 16.006 19.622 -3.199 0.605  0.321  C13 A1B5F 8  
A1B5F C15 C8  C 0 1 N N N N N N 8.712  16.174 20.185 -1.911 0.579  -0.508 C15 A1B5F 9  
A1B5F O1  O1  O 0 1 N N N N N N 9.813  17.423 17.708 -5.155 1.610  -0.535 O1  A1B5F 10 
A1B5F C14 C9  C 0 1 N N N N N N 10.278 16.369 18.155 -4.039 1.785  -0.094 C14 A1B5F 11 
A1B5F C12 C10 C 0 1 N N N N N N 11.144 16.732 20.519 -3.981 -0.688 0.082  C12 A1B5F 12 
A1B5F C11 C11 C 0 1 N N N N N N 12.045 16.862 22.862 -3.937 -3.175 0.326  C11 A1B5F 13 
A1B5F C9  C12 C 0 1 N N N N N N 9.645  16.413 22.460 -1.852 -1.940 -0.292 C9  A1B5F 14 
A1B5F N   N2  N 0 1 N N N N N N 8.683  15.740 21.585 -1.165 -0.646 -0.184 N   A1B5F 15 
A1B5F O   O2  O 0 1 N N N N N N 6.989  14.304 21.357 0.728  -1.601 0.468  O   A1B5F 16 
A1B5F C1  C13 C 0 1 Y N N N N N 7.582  11.974 23.806 3.228  0.260  -0.172 C1  A1B5F 17 
A1B5F S   S1  S 0 1 N N N N N N 8.962  11.722 22.728 2.820  0.128  -1.881 S   A1B5F 18 
A1B5F C   C14 C 0 1 N N N N N N 9.230  9.954  22.762 4.416  -0.255 -2.652 C   A1B5F 19 
A1B5F C3  C15 C 0 1 Y N N N N N 5.787  11.159 25.190 4.855  0.177  1.589  C3  A1B5F 20 
A1B5F C2  C16 C 0 1 Y N N N N N 6.908  10.915 24.412 4.539  0.072  0.248  C2  A1B5F 21 
A1B5F H19 H1  H 0 1 N N N N N N 11.124 15.698 16.450 -2.658 3.176  0.379  H19 A1B5F 22 
A1B5F H18 H2  H 0 1 N N N N N N 11.317 14.670 17.829 -4.090 3.795  -0.245 H18 A1B5F 23 
A1B5F H7  H3  H 0 1 N N N N N N 4.452  12.629 25.961 4.115  0.534  3.562  H7  A1B5F 24 
A1B5F H8  H4  H 0 1 N N N N N N 5.621  14.503 24.892 1.791  0.868  2.825  H8  A1B5F 25 
A1B5F H9  H5  H 0 1 N N N N N N 7.576  15.367 24.106 0.290  1.376  1.035  H9  A1B5F 26 
A1B5F H10 H6  H 0 1 N N N N N N 8.992  14.309 23.789 0.808  1.243  -0.663 H10 A1B5F 27 
A1B5F H   H7  H 0 1 N N N N N N 11.254 15.104 21.923 -2.892 -1.777 1.589  H   A1B5F 28 
A1B5F H1  H8  H 0 1 N N N N N N 10.362 14.934 19.700 -2.949 0.690  1.379  H1  A1B5F 29 
A1B5F H20 H9  H 0 1 N N N N N N 8.417  17.232 20.124 -2.158 0.586  -1.569 H20 A1B5F 30 
A1B5F H21 H10 H 0 1 N N N N N N 8.010  15.563 19.598 -1.304 1.452  -0.269 H21 A1B5F 31 
A1B5F H16 H11 H 0 1 N N N N N N 10.924 17.810 20.525 -4.209 -0.784 -0.979 H16 A1B5F 32 
A1B5F H17 H12 H 0 1 N N N N N N 12.160 16.568 20.130 -4.910 -0.661 0.652  H17 A1B5F 33 
A1B5F H15 H13 H 0 1 N N N N N N 13.065 16.695 22.485 -4.185 -3.283 -0.730 H15 A1B5F 34 
A1B5F H13 H14 H 0 1 N N N N N N 11.838 17.942 22.894 -3.338 -4.027 0.648  H13 A1B5F 35 
A1B5F H14 H15 H 0 1 N N N N N N 11.955 16.441 23.874 -4.855 -3.134 0.912  H14 A1B5F 36 
A1B5F H12 H16 H 0 1 N N N N N N 9.432  17.492 22.477 -1.206 -2.730 0.091  H12 A1B5F 37 
A1B5F H11 H17 H 0 1 N N N N N N 9.560  16.007 23.479 -2.095 -2.141 -1.336 H11 A1B5F 38 
A1B5F H3  H18 H 0 1 N N N N N N 10.080 9.699  22.112 4.283  -0.361 -3.729 H3  A1B5F 39 
A1B5F H2  H19 H 0 1 N N N N N N 9.448  9.636  23.792 5.121  0.552  -2.451 H2  A1B5F 40 
A1B5F H4  H20 H 0 1 N N N N N N 8.327  9.439  22.403 4.804  -1.187 -2.241 H4  A1B5F 41 
A1B5F H6  H21 H 0 1 N N N N N N 5.271  10.337 25.664 5.874  0.031  1.915  H6  A1B5F 42 
A1B5F H5  H22 H 0 1 N N N N N N 7.260  9.903  24.275 5.311  -0.151 -0.473 H5  A1B5F 43 
# 
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 
A1B5F C   S   SING N N 1  
A1B5F S   C1  SING N N 2  
A1B5F C1  C2  DOUB Y N 3  
A1B5F C2  C3  SING Y N 4  
A1B5F C3  C4  DOUB Y N 5  
A1B5F C4  C5  SING Y N 6  
A1B5F C5  C6  DOUB Y N 7  
A1B5F C1  C6  SING Y N 8  
A1B5F C6  C7  SING N N 9  
A1B5F C7  C8  SING N N 10 
A1B5F O   C8  DOUB N N 11 
A1B5F C8  N   SING N N 12 
A1B5F N   C9  SING N N 13 
A1B5F C9  C10 SING N N 14 
A1B5F C11 C10 SING N N 15 
A1B5F C10 C12 SING N N 16 
A1B5F C12 C13 SING N N 17 
A1B5F C13 C14 SING N N 18 
A1B5F N1  C14 SING N N 19 
A1B5F C14 O1  DOUB N N 20 
A1B5F C15 C13 SING N N 21 
A1B5F N   C15 SING N N 22 
A1B5F N1  H19 SING N N 23 
A1B5F N1  H18 SING N N 24 
A1B5F C4  H7  SING N N 25 
A1B5F C5  H8  SING N N 26 
A1B5F C7  H9  SING N N 27 
A1B5F C7  H10 SING N N 28 
A1B5F C10 H   SING N N 29 
A1B5F C13 H1  SING N N 30 
A1B5F C15 H20 SING N N 31 
A1B5F C15 H21 SING N N 32 
A1B5F C12 H16 SING N N 33 
A1B5F C12 H17 SING N N 34 
A1B5F C11 H15 SING N N 35 
A1B5F C11 H13 SING N N 36 
A1B5F C11 H14 SING N N 37 
A1B5F C9  H12 SING N N 38 
A1B5F C9  H11 SING N N 39 
A1B5F C   H3  SING N N 40 
A1B5F C   H2  SING N N 41 
A1B5F C   H4  SING N N 42 
A1B5F C3  H6  SING N N 43 
A1B5F C2  H5  SING N N 44 
# 
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 
A1B5F SMILES           ACDLabs              14.52   "CC1CC(CN(C1)C(=O)Cc1ccccc1SC)C(N)=O"                                                                                                  
A1B5F InChI            InChI                1.06    "InChI=1S/C16H22N2O2S/c1-11-7-13(16(17)20)10-18(9-11)15(19)8-12-5-3-4-6-14(12)21-2/h3-6,11,13H,7-10H2,1-2H3,(H2,17,20)/t11-,13+/m1/s1" 
A1B5F InChIKey         InChI                1.06    KCUWPJSIVYQWJM-YPMHNXCESA-N                                                                                                            
A1B5F SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2C[C@H](C)C[C@@H](C2)C(N)=O"                                                                                         
A1B5F SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2C[CH](C)C[CH](C2)C(N)=O"                                                                                            
A1B5F SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1C[C@@H](CN(C1)C(=O)Cc2ccccc2SC)C(=O)N"                                                                                        
A1B5F SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CC(CN(C1)C(=O)Cc2ccccc2SC)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 
A1B5F "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,5R)-5-methyl-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide"         
A1B5F "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S},5~{R})-5-methyl-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 
A1B5F "Create component" 2025-03-24 RCSB 
A1B5F "Initial release"  2025-04-02 RCSB 
# 
