data_A1B3V
# 
_chem_comp.id                                    A1B3V 
_chem_comp.name                                  "(3S)-1-{[4-(methylsulfanyl)pyridin-3-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                     2025-03-21 
_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                        293.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3V 
_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        7I5E 
_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 
A1B3V N1  N1  N 0 1 N N N N N N 25.284 13.768 10.559 1.304  0.906  0.357  N1  A1B3V 1  
A1B3V C4  C1  C 0 1 Y N N N N N 27.756 11.268 7.389  -3.091 1.988  -0.203 C4  A1B3V 2  
A1B3V C5  C2  C 0 1 Y N N N N N 26.673 11.168 8.241  -2.422 0.874  0.256  C5  A1B3V 3  
A1B3V C6  C3  C 0 1 N N N N N N 25.883 12.393 8.641  -1.094 1.013  0.954  C6  A1B3V 4  
A1B3V C7  C4  C 0 1 N N N N N N 26.063 12.764 10.100 0.020  0.824  -0.043 C7  A1B3V 5  
A1B3V C8  C5  C 0 1 N N N N N N 24.293 14.494 9.749  1.635  1.179  1.762  C8  A1B3V 6  
A1B3V C10 C6  C 0 1 N N N N N N 22.922 14.841 11.821 3.798  0.003  1.341  C10 A1B3V 7  
A1B3V C13 C7  C 0 1 N N N N N N 25.366 14.184 11.963 2.401  0.718  -0.603 C13 A1B3V 8  
A1B3V O1  O1  O 0 1 N N N N N N 24.523 15.670 14.334 5.653  -0.286 -0.534 O1  A1B3V 9  
A1B3V C12 C8  C 0 1 N N N N N N 24.054 14.555 14.059 4.541  -0.483 -0.975 C12 A1B3V 10 
A1B3V N2  N2  N 0 1 N N N N N N 23.655 13.700 14.978 4.378  -0.804 -2.274 N2  A1B3V 11 
A1B3V C11 C9  C 0 1 N N S N N N 23.982 14.064 12.623 3.340  -0.369 -0.071 C11 A1B3V 12 
A1B3V C9  C10 C 0 1 N N N N N N 22.905 14.411 10.349 2.582  0.087  2.267  C9  A1B3V 13 
A1B3V O   O2  O 0 1 N N N N N N 26.911 12.231 10.795 -0.239 0.598  -1.206 O   A1B3V 14 
A1B3V C1  C11 C 0 1 Y N N N N N 26.300 9.873  8.625  -2.993 -0.386 0.066  C1  A1B3V 15 
A1B3V S   S1  S 0 1 N N N N N N 24.913 9.682  9.706  -2.179 -1.842 0.634  S   A1B3V 16 
A1B3V C   C12 C 0 1 N N N N N N 24.736 7.902  9.878  -3.320 -3.164 0.145  C   A1B3V 17 
A1B3V N   N3  N 0 1 Y N N N N N 28.458 10.236 6.915  -4.258 1.875  -0.810 N   A1B3V 18 
A1B3V C3  C13 C 0 1 Y N N N N N 28.065 9.019  7.289  -4.833 0.702  -1.005 C3  A1B3V 19 
A1B3V C2  C14 C 0 1 Y N N N N N 27.008 8.779  8.144  -4.224 -0.462 -0.585 C2  A1B3V 20 
A1B3V H6  H1  H 0 1 N N N N N N 28.058 12.258 7.082  -2.657 2.967  -0.060 H6  A1B3V 21 
A1B3V H7  H2  H 0 1 N N N N N N 26.212 13.240 8.021  -1.019 2.006  1.398  H7  A1B3V 22 
A1B3V H8  H3  H 0 1 N N N N N N 24.816 12.197 8.458  -1.013 0.259  1.736  H8  A1B3V 23 
A1B3V H9  H4  H 0 1 N N N N N N 24.591 15.551 9.686  2.122  2.151  1.841  H9  A1B3V 24 
A1B3V H10 H5  H 0 1 N N N N N N 24.271 14.058 8.739  0.722  1.176  2.359  H10 A1B3V 25 
A1B3V H13 H6  H 0 1 N N N N N N 23.148 15.916 11.877 4.486  -0.756 1.712  H13 A1B3V 26 
A1B3V H14 H7  H 0 1 N N N N N N 21.931 14.652 12.260 4.302  0.969  1.316  H14 A1B3V 27 
A1B3V H17 H8  H 0 1 N N N N N N 25.706 15.229 12.015 1.995  0.410  -1.566 H17 A1B3V 28 
A1B3V H18 H9  H 0 1 N N N N N N 26.081 13.539 12.494 2.951  1.652  -0.717 H18 A1B3V 29 
A1B3V H15 H10 H 0 1 N N N N N N 23.724 13.939 15.947 5.151  -0.878 -2.855 H15 A1B3V 30 
A1B3V H16 H11 H 0 1 N N N N N N 23.283 12.812 14.707 3.489  -0.962 -2.626 H16 A1B3V 31 
A1B3V H   H12 H 0 1 N N N N N N 23.696 13.002 12.632 2.814  -1.323 -0.043 H   A1B3V 32 
A1B3V H11 H13 H 0 1 N N N N N N 22.229 15.073 9.788  2.911  0.330  3.278  H11 A1B3V 33 
A1B3V H12 H14 H 0 1 N N N N N N 22.544 13.374 10.280 2.063  -0.871 2.274  H12 A1B3V 34 
A1B3V H2  H15 H 0 1 N N N N N N 23.887 7.680  10.542 -4.285 -3.008 0.628  H2  A1B3V 35 
A1B3V H3  H16 H 0 1 N N N N N N 24.555 7.454  8.890  -3.449 -3.151 -0.937 H3  A1B3V 36 
A1B3V H1  H17 H 0 1 N N N N N N 25.657 7.482  10.308 -2.913 -4.128 0.451  H1  A1B3V 37 
A1B3V H5  H18 H 0 1 N N N N N N 28.606 8.169  6.900  -5.788 0.654  -1.506 H5  A1B3V 38 
A1B3V H4  H19 H 0 1 N N N N N N 26.740 7.773  8.430  -4.698 -1.418 -0.751 H4  A1B3V 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 
A1B3V C   S   SING N N 1  
A1B3V S   C1  SING N N 2  
A1B3V C1  C2  DOUB Y N 3  
A1B3V C2  C3  SING Y N 4  
A1B3V C3  N   DOUB Y N 5  
A1B3V N   C4  SING Y N 6  
A1B3V C4  C5  DOUB Y N 7  
A1B3V C1  C5  SING Y N 8  
A1B3V C5  C6  SING N N 9  
A1B3V C6  C7  SING N N 10 
A1B3V O   C7  DOUB N N 11 
A1B3V C7  N1  SING N N 12 
A1B3V N1  C8  SING N N 13 
A1B3V C8  C9  SING N N 14 
A1B3V C9  C10 SING N N 15 
A1B3V C10 C11 SING N N 16 
A1B3V C11 C12 SING N N 17 
A1B3V N2  C12 SING N N 18 
A1B3V C12 O1  DOUB N N 19 
A1B3V C13 C11 SING N N 20 
A1B3V N1  C13 SING N N 21 
A1B3V C4  H6  SING N N 22 
A1B3V C6  H7  SING N N 23 
A1B3V C6  H8  SING N N 24 
A1B3V C8  H9  SING N N 25 
A1B3V C8  H10 SING N N 26 
A1B3V C10 H13 SING N N 27 
A1B3V C10 H14 SING N N 28 
A1B3V C13 H17 SING N N 29 
A1B3V C13 H18 SING N N 30 
A1B3V N2  H15 SING N N 31 
A1B3V N2  H16 SING N N 32 
A1B3V C11 H   SING N N 33 
A1B3V C9  H11 SING N N 34 
A1B3V C9  H12 SING N N 35 
A1B3V C   H2  SING N N 36 
A1B3V C   H3  SING N N 37 
A1B3V C   H1  SING N N 38 
A1B3V C3  H5  SING N N 39 
A1B3V 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 
A1B3V SMILES           ACDLabs              14.52   "O=C(Cc1cnccc1SC)N1CCCC(C1)C(N)=O"                                                                                                
A1B3V InChI            InChI                1.06    "InChI=1S/C14H19N3O2S/c1-20-12-4-5-16-8-11(12)7-13(18)17-6-2-3-10(9-17)14(15)19/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,15,19)/t10-/m0/s1" 
A1B3V InChIKey         InChI                1.06    ZMOITPIXGZHKCC-JTQLQIEISA-N                                                                                                       
A1B3V SMILES_CANONICAL CACTVS               3.385   "CSc1ccncc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                           
A1B3V SMILES           CACTVS               3.385   "CSc1ccncc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                             
A1B3V SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccncc1CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                           
A1B3V SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccncc1CC(=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 
A1B3V "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[4-(methylsulfanyl)pyridin-3-yl]acetyl}piperidine-3-carboxamide"      
A1B3V "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(4-methylsulfanylpyridin-3-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 
A1B3V "Create component" 2025-03-21 RCSB 
A1B3V "Initial release"  2025-04-02 RCSB 
# 
