data_A1B2P
# 
_chem_comp.id                                    A1B2P 
_chem_comp.name                                  "(3S)-1-{[3-(methylsulfanyl)pyridin-4-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                     A1B2P 
_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        7I4B 
_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 
A1B2P N1  N1  N 0 1 N N N N N N 10.032 13.681 22.448 1.312  0.911  0.353  N1  A1B2P 1  
A1B2P C4  C1  C 0 1 Y N N N N N 7.877  11.369 25.976 -3.091 2.000  -0.214 C4  A1B2P 2  
A1B2P C5  C2  C 0 1 Y N N N N N 8.822  11.163 24.973 -2.414 0.887  0.256  C5  A1B2P 3  
A1B2P C6  C3  C 0 1 N N N N N N 9.610  12.353 24.469 -1.085 1.027  0.952  C6  A1B2P 4  
A1B2P C7  C4  C 0 1 N N N N N N 9.279  12.719 23.032 0.027  0.830  -0.046 C7  A1B2P 5  
A1B2P C8  C5  C 0 1 N N N N N N 11.040 14.485 23.155 1.644  1.191  1.756  C8  A1B2P 6  
A1B2P C10 C6  C 0 1 N N N N N N 12.264 14.788 20.990 3.804  0.008  1.340  C10 A1B2P 7  
A1B2P C13 C7  C 0 1 N N N N N N 9.864  14.046 21.036 2.407  0.715  -0.607 C13 A1B2P 8  
A1B2P O1  O1  O 0 1 N N N N N N 10.697 15.424 18.449 5.657  -0.296 -0.535 O1  A1B2P 9  
A1B2P C12 C8  C 0 1 N N N N N N 11.106 14.319 18.807 4.544  -0.493 -0.974 C12 A1B2P 10 
A1B2P N2  N2  N 0 1 N N N N N N 11.497 13.393 17.953 4.379  -0.821 -2.271 N2  A1B2P 11 
A1B2P C11 C9  C 0 1 N N S N N N 11.196 13.950 20.278 3.345  -0.371 -0.070 C11 A1B2P 12 
A1B2P C9  C10 C 0 1 N N N N N N 12.389 14.399 22.461 2.590  0.100  2.267  C9  A1B2P 13 
A1B2P O   O2  O 0 1 N N N N N N 8.374  12.155 22.437 -0.234 0.598  -1.207 O   A1B2P 14 
A1B2P C1  C11 C 0 1 Y N N N N N 9.019  9.849  24.521 -2.994 -0.367 0.069  C1  A1B2P 15 
A1B2P S   S1  S 0 1 N N N N N N 10.306 9.454  23.378 -2.183 -1.822 0.645  S   A1B2P 16 
A1B2P C   C12 C 0 1 N N N N N N 10.133 7.689  23.155 -3.328 -3.144 0.165  C   A1B2P 17 
A1B2P C3  C13 C 0 1 Y N N N N N 7.163  10.303 26.482 -4.311 1.834  -0.842 C3  A1B2P 18 
A1B2P N   N3  N 0 1 Y N N N N N 7.305  9.049  26.060 -4.836 0.634  -0.999 N   A1B2P 19 
A1B2P C2  C14 C 0 1 Y N N N N N 8.206  8.836  25.099 -4.221 -0.453 -0.577 C2  A1B2P 20 
A1B2P H6  H1  H 0 1 N N N N N N 7.703  12.364 26.358 -2.672 2.987  -0.087 H6  A1B2P 21 
A1B2P H7  H2  H 0 1 N N N N N N 9.388  13.218 25.111 -1.008 2.022  1.390  H7  A1B2P 22 
A1B2P H8  H3  H 0 1 N N N N N N 10.682 12.116 24.532 -1.005 0.277  1.738  H8  A1B2P 23 
A1B2P H10 H4  H 0 1 N N N N N N 10.713 15.535 23.176 2.134  2.162  1.829  H10 A1B2P 24 
A1B2P H9  H5  H 0 1 N N N N N N 11.141 14.111 24.185 0.733  1.194  2.354  H9  A1B2P 25 
A1B2P H13 H6  H 0 1 N N N N N N 11.988 15.851 20.923 4.491  -0.751 1.715  H13 A1B2P 26 
A1B2P H14 H7  H 0 1 N N N N N N 13.233 14.629 20.494 4.311  0.973  1.309  H14 A1B2P 27 
A1B2P H17 H8  H 0 1 N N N N N N 9.489  15.078 20.974 1.999  0.403  -1.568 H17 A1B2P 28 
A1B2P H18 H9  H 0 1 N N N N N N 9.137  13.363 20.572 2.959  1.647  -0.727 H18 A1B2P 29 
A1B2P H16 H10 H 0 1 N N N N N N 11.468 13.575 16.970 5.151  -0.900 -2.853 H16 A1B2P 30 
A1B2P H15 H11 H 0 1 N N N N N N 11.822 12.509 18.288 3.489  -0.979 -2.622 H15 A1B2P 31 
A1B2P H   H12 H 0 1 N N N N N N 11.521 12.901 20.331 2.816  -1.324 -0.036 H   A1B2P 32 
A1B2P H11 H13 H 0 1 N N N N N N 13.094 15.082 22.957 2.920  0.347  3.276  H11 A1B2P 33 
A1B2P H12 H14 H 0 1 N N N N N N 12.766 13.368 22.531 2.068  -0.857 2.279  H12 A1B2P 34 
A1B2P H2  H15 H 0 1 N N N N N N 10.898 7.331  22.450 -3.457 -3.137 -0.918 H2  A1B2P 35 
A1B2P H1  H16 H 0 1 N N N N N N 10.261 7.183  24.123 -2.922 -4.107 0.476  H1  A1B2P 36 
A1B2P H3  H17 H 0 1 N N N N N N 9.133  7.466  22.755 -4.292 -2.984 0.647  H3  A1B2P 37 
A1B2P H5  H18 H 0 1 N N N N N N 6.447  10.497 27.267 -4.843 2.699  -1.210 H5  A1B2P 38 
A1B2P H4  H19 H 0 1 N N N N N N 8.326  7.826  24.736 -4.680 -1.419 -0.727 H4  A1B2P 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 
A1B2P C   S   SING N N 1  
A1B2P S   C1  SING N N 2  
A1B2P C1  C2  DOUB Y N 3  
A1B2P C2  N   SING Y N 4  
A1B2P N   C3  DOUB Y N 5  
A1B2P C3  C4  SING Y N 6  
A1B2P C4  C5  DOUB Y N 7  
A1B2P C1  C5  SING Y N 8  
A1B2P C5  C6  SING N N 9  
A1B2P C6  C7  SING N N 10 
A1B2P O   C7  DOUB N N 11 
A1B2P C7  N1  SING N N 12 
A1B2P N1  C8  SING N N 13 
A1B2P C8  C9  SING N N 14 
A1B2P C9  C10 SING N N 15 
A1B2P C10 C11 SING N N 16 
A1B2P C11 C12 SING N N 17 
A1B2P N2  C12 SING N N 18 
A1B2P C12 O1  DOUB N N 19 
A1B2P C13 C11 SING N N 20 
A1B2P N1  C13 SING N N 21 
A1B2P C4  H6  SING N N 22 
A1B2P C6  H7  SING N N 23 
A1B2P C6  H8  SING N N 24 
A1B2P C8  H10 SING N N 25 
A1B2P C8  H9  SING N N 26 
A1B2P C10 H13 SING N N 27 
A1B2P C10 H14 SING N N 28 
A1B2P C13 H17 SING N N 29 
A1B2P C13 H18 SING N N 30 
A1B2P N2  H16 SING N N 31 
A1B2P N2  H15 SING N N 32 
A1B2P C11 H   SING N N 33 
A1B2P C9  H11 SING N N 34 
A1B2P C9  H12 SING N N 35 
A1B2P C   H2  SING N N 36 
A1B2P C   H1  SING N N 37 
A1B2P C   H3  SING N N 38 
A1B2P C3  H5  SING N N 39 
A1B2P 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 
A1B2P SMILES           ACDLabs              14.52   "O=C(Cc1ccncc1SC)N1CCCC(C1)C(N)=O"                                                                                                
A1B2P InChI            InChI                1.06    "InChI=1S/C14H19N3O2S/c1-20-12-8-16-5-4-10(12)7-13(18)17-6-2-3-11(9-17)14(15)19/h4-5,8,11H,2-3,6-7,9H2,1H3,(H2,15,19)/t11-/m0/s1" 
A1B2P InChIKey         InChI                1.06    AOKSKQYDEIWOHX-NSHDSACASA-N                                                                                                       
A1B2P SMILES_CANONICAL CACTVS               3.385   "CSc1cnccc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                           
A1B2P SMILES           CACTVS               3.385   "CSc1cnccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                             
A1B2P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1cnccc1CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                           
A1B2P SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1cnccc1CC(=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 
A1B2P "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[3-(methylsulfanyl)pyridin-4-yl]acetyl}piperidine-3-carboxamide"      
A1B2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(3-methylsulfanylpyridin-4-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 
A1B2P "Create component" 2025-03-21 RCSB 
A1B2P "Initial release"  2025-04-02 RCSB 
# 
