data_A1B4K
# 
_chem_comp.id                                    A1B4K 
_chem_comp.name                                  "(3S)-1-{[3-(methylsulfanyl)pyridin-2-yl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 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                        293.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4K 
_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        7I63 
_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 
A1B4K N1  N1  N 0 1 N N N N N N 10.121 13.545 22.468 1.310  0.787  0.544  N1  A1B4K 1  
A1B4K C4  C1  C 0 1 Y N N N N N 7.166  10.001 26.171 -4.140 2.070  -0.477 C4  A1B4K 2  
A1B4K C5  C2  C 0 1 Y N N N N N 8.752  10.983 24.824 -2.415 0.813  0.391  C5  A1B4K 3  
A1B4K C6  C3  C 0 1 N N N N N N 9.418  12.276 24.445 -1.096 0.763  1.119  C6  A1B4K 4  
A1B4K C7  C4  C 0 1 N N N N N N 9.283  12.609 22.971 0.031  0.819  0.120  C7  A1B4K 5  
A1B4K C8  C5  C 0 1 N N N N N N 11.180 14.198 23.258 1.621  0.698  1.978  C8  A1B4K 6  
A1B4K C10 C6  C 0 1 N N N N N N 12.288 14.860 21.126 3.783  -0.354 1.304  C10 A1B4K 7  
A1B4K C13 C7  C 0 1 N N N N N N 9.927  14.087 21.117 2.419  0.835  -0.418 C13 A1B4K 8  
A1B4K O1  O1  O 0 1 N N N N N N 10.752 15.913 18.828 5.664  -0.183 -0.560 O1  A1B4K 9  
A1B4K C12 C8  C 0 1 N N N N N N 11.050 14.720 18.947 4.557  -0.254 -1.050 C12 A1B4K 10 
A1B4K N2  N2  N 0 1 N N N N N N 11.265 13.925 17.913 4.412  -0.240 -2.390 N2  A1B4K 11 
A1B4K C11 C9  C 0 1 N N S N N N 11.236 14.091 20.317 3.345  -0.359 -0.162 C11 A1B4K 12 
A1B4K C9  C10 C 0 1 N N N N N N 12.490 14.232 22.502 2.555  -0.494 2.206  C9  A1B4K 13 
A1B4K O   O2  O 0 1 N N N N N N 8.424  12.072 22.289 -0.213 0.892  -1.066 O   A1B4K 14 
A1B4K C1  C11 C 0 1 Y N N N N N 9.214  9.716  24.365 -3.023 -0.369 -0.014 C1  A1B4K 15 
A1B4K S   S1  S 0 1 N N N N N N 10.500 9.592  23.160 -2.259 -1.924 0.309  S   A1B4K 16 
A1B4K C   C12 C 0 1 N N N N N N 10.777 7.833  23.020 -3.427 -3.110 -0.413 C   A1B4K 17 
A1B4K N   N3  N 0 1 Y N N N N N 7.739  11.113 25.695 -2.986 1.977  0.155  N   A1B4K 18 
A1B4K C3  C13 C 0 1 Y N N N N N 7.552  8.735  25.805 -4.803 0.939  -0.916 C3  A1B4K 19 
A1B4K C2  C14 C 0 1 Y N N N N N 8.583  8.590  24.890 -4.242 -0.306 -0.686 C2  A1B4K 20 
A1B4K H6  H1  H 0 1 N N N N N N 6.358  10.105 26.880 -4.575 3.043  -0.651 H6  A1B4K 21 
A1B4K H7  H2  H 0 1 N N N N N N 8.962  13.088 25.030 -1.023 1.613  1.797  H7  A1B4K 22 
A1B4K H8  H3  H 0 1 N N N N N N 10.488 12.203 24.690 -1.031 -0.164 1.689  H8  A1B4K 23 
A1B4K H10 H4  H 0 1 N N N N N N 10.872 15.229 23.487 2.112  1.615  2.302  H10 A1B4K 24 
A1B4K H9  H5  H 0 1 N N N N N N 11.322 13.641 24.196 0.700  0.555  2.543  H9  A1B4K 25 
A1B4K H13 H6  H 0 1 N N N N N N 11.955 15.901 21.252 4.462  -1.189 1.483  H13 A1B4K 26 
A1B4K H14 H7  H 0 1 N N N N N N 13.243 14.844 20.580 4.293  0.583  1.528  H14 A1B4K 27 
A1B4K H17 H8  H 0 1 N N N N N N 9.554  15.119 21.196 2.025  0.781  -1.433 H17 A1B4K 28 
A1B4K H18 H9  H 0 1 N N N N N N 9.187  13.469 20.587 2.976  1.763  -0.288 H18 A1B4K 29 
A1B4K H16 H10 H 0 1 N N N N N N 11.189 14.283 16.982 5.193  -0.172 -2.962 H16 A1B4K 30 
A1B4K H15 H11 H 0 1 N N N N N N 11.504 12.965 18.061 3.527  -0.297 -2.783 H15 A1B4K 31 
A1B4K H   H12 H 0 1 N N N N N N 11.576 13.053 20.190 2.813  -1.285 -0.380 H   A1B4K 32 
A1B4K H11 H13 H 0 1 N N N N N N 13.221 14.827 23.069 2.871  -0.514 3.250  H11 A1B4K 33 
A1B4K H12 H14 H 0 1 N N N N N N 12.867 13.206 22.381 2.031  -1.419 1.967  H12 A1B4K 34 
A1B4K H2  H15 H 0 1 N N N N N N 11.572 7.644  22.283 -3.051 -4.123 -0.269 H2  A1B4K 35 
A1B4K H1  H16 H 0 1 N N N N N N 11.081 7.431  23.998 -4.396 -3.009 0.076  H1  A1B4K 36 
A1B4K H3  H17 H 0 1 N N N N N N 9.849  7.341  22.693 -3.535 -2.910 -1.479 H3  A1B4K 37 
A1B4K H5  H18 H 0 1 N N N N N N 7.061  7.868  26.222 -5.747 1.026  -1.433 H5  A1B4K 38 
A1B4K H4  H19 H 0 1 N N N N N N 8.898  7.603  24.584 -4.740 -1.207 -1.014 H4  A1B4K 39 
# 
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 
A1B4K C   S   SING N N 1  
A1B4K S   C1  SING N N 2  
A1B4K C1  C2  DOUB Y N 3  
A1B4K C2  C3  SING Y N 4  
A1B4K C3  C4  DOUB Y N 5  
A1B4K C4  N   SING Y N 6  
A1B4K N   C5  DOUB Y N 7  
A1B4K C1  C5  SING Y N 8  
A1B4K C5  C6  SING N N 9  
A1B4K C6  C7  SING N N 10 
A1B4K O   C7  DOUB N N 11 
A1B4K C7  N1  SING N N 12 
A1B4K N1  C8  SING N N 13 
A1B4K C8  C9  SING N N 14 
A1B4K C9  C10 SING N N 15 
A1B4K C10 C11 SING N N 16 
A1B4K C11 C12 SING N N 17 
A1B4K N2  C12 SING N N 18 
A1B4K C12 O1  DOUB N N 19 
A1B4K C13 C11 SING N N 20 
A1B4K N1  C13 SING N N 21 
A1B4K C4  H6  SING N N 22 
A1B4K C6  H7  SING N N 23 
A1B4K C6  H8  SING N N 24 
A1B4K C8  H10 SING N N 25 
A1B4K C8  H9  SING N N 26 
A1B4K C10 H13 SING N N 27 
A1B4K C10 H14 SING N N 28 
A1B4K C13 H17 SING N N 29 
A1B4K C13 H18 SING N N 30 
A1B4K N2  H16 SING N N 31 
A1B4K N2  H15 SING N N 32 
A1B4K C11 H   SING N N 33 
A1B4K C9  H11 SING N N 34 
A1B4K C9  H12 SING N N 35 
A1B4K C   H2  SING N N 36 
A1B4K C   H1  SING N N 37 
A1B4K C   H3  SING N N 38 
A1B4K C3  H5  SING N N 39 
A1B4K C2  H4  SING N N 40 
# 
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 
A1B4K SMILES           ACDLabs              14.52   "O=C(Cc1ncccc1SC)N1CCCC(C1)C(N)=O"                                                                                              
A1B4K InChI            InChI                1.06    "InChI=1S/C14H19N3O2S/c1-20-12-5-2-6-16-11(12)8-13(18)17-7-3-4-10(9-17)14(15)19/h2,5-6,10H,3-4,7-9H2,1H3,(H2,15,19)/t10-/m0/s1" 
A1B4K InChIKey         InChI                1.06    MYIKGEYXRPOTHW-JTQLQIEISA-N                                                                                                     
A1B4K SMILES_CANONICAL CACTVS               3.385   "CSc1cccnc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                         
A1B4K SMILES           CACTVS               3.385   "CSc1cccnc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                           
A1B4K SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1cccnc1CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                         
A1B4K SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1cccnc1CC(=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 
A1B4K "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[3-(methylsulfanyl)pyridin-2-yl]acetyl}piperidine-3-carboxamide"      
A1B4K "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(3-methylsulfanylpyridin-2-yl)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 
A1B4K "Create component" 2025-03-24 RCSB 
A1B4K "Initial release"  2025-04-02 RCSB 
# 
