data_A1B5X
# 
_chem_comp.id                                    A1B5X 
_chem_comp.name                                  "(3S)-1-{[4-(methylsulfanyl)pyridin-3-yl]sulfamoyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N4 O3 S2" 
_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                        330.426 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5X 
_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        7I79 
_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 
A1B5X N1  N1  N 0 1 N N N N N N 7.806  14.566 23.526 1.423  1.228  -0.779 N1  A1B5X 1  
A1B5X N3  N2  N 0 1 N N N N N N 10.811 15.524 17.213 -5.016 -1.900 0.493  N3  A1B5X 2  
A1B5X C4  C1  C 0 1 Y N N N N N 6.053  13.448 24.809 1.287  -1.042 -1.601 C4  A1B5X 3  
A1B5X C5  C2  C 0 1 Y N N N N N 7.149  13.383 23.952 1.833  -0.111 -0.734 C5  A1B5X 4  
A1B5X C6  C3  C 0 1 N N N N N N 9.938  16.104 22.413 -1.388 1.821  1.277  C6  A1B5X 5  
A1B5X C7  C4  C 0 1 N N N N N N 11.347 16.036 21.832 -2.906 1.856  1.477  C7  A1B5X 6  
A1B5X C8  C5  C 0 1 N N N N N N 11.371 16.645 20.423 -3.440 0.423  1.554  C8  A1B5X 7  
A1B5X C10 C6  C 0 1 N N N N N N 10.355 16.403 18.092 -3.695 -1.705 0.306  C10 A1B5X 8  
A1B5X O2  O1  O 0 1 N N N N N N 9.880  17.495 17.764 -2.953 -2.657 0.190  O2  A1B5X 9  
A1B5X C9  C7  C 0 1 N N S N N N 10.329 15.939 19.536 -3.141 -0.305 0.242  C9  A1B5X 10 
A1B5X C11 C8  C 0 1 N N N N N N 8.945  16.124 20.158 -1.625 -0.365 0.028  C11 A1B5X 11 
A1B5X N2  N3  N 0 1 N N N N N N 8.955  15.491 21.491 -1.084 1.000  0.097  N2  A1B5X 12 
A1B5X S1  S1  S 0 1 N N N N N N 7.468  15.286 22.101 -0.151 1.600  -1.132 S1  A1B5X 13 
A1B5X O   O2  O 0 1 N N N N N N 6.897  16.580 22.339 -0.255 3.016  -1.059 O   A1B5X 14 
A1B5X O1  O3  O 0 1 N N N N N N 6.747  14.406 21.239 -0.489 0.855  -2.293 O1  A1B5X 15 
A1B5X C1  C9  C 0 1 Y N N N N N 7.609  12.113 23.587 2.803  -0.528 0.187  C1  A1B5X 16 
A1B5X S   S2  S 0 1 N N N N N N 8.987  11.976 22.491 3.531  0.614  1.313  S   A1B5X 17 
A1B5X C   C10 C 0 1 N N N N N N 9.344  10.217 22.489 4.688  -0.420 2.253  C   A1B5X 18 
A1B5X N   N4  N 0 1 Y N N N N N 5.426  12.375 25.296 1.667  -2.306 -1.559 N   A1B5X 19 
A1B5X C3  C11 C 0 1 Y N N N N N 5.896  11.179 24.945 2.572  -2.736 -0.702 C3  A1B5X 20 
A1B5X C2  C12 C 0 1 Y N N N N N 6.970  10.988 24.096 3.175  -1.870 0.189  C2  A1B5X 21 
A1B5X H7  H1  H 0 1 N N N N N N 7.632  15.252 24.233 2.061  1.936  -0.599 H7  A1B5X 22 
A1B5X H15 H2  H 0 1 N N N N N N 10.779 15.732 16.235 -5.372 -2.801 0.535  H15 A1B5X 23 
A1B5X H14 H3  H 0 1 N N N N N N 11.187 14.652 17.527 -5.609 -1.138 0.586  H14 A1B5X 24 
A1B5X H6  H4  H 0 1 N N N N N N 5.689  14.423 25.096 0.539  -0.732 -2.315 H6  A1B5X 25 
A1B5X H8  H5  H 0 1 N N N N N N 9.668  17.157 22.579 -1.016 2.834  1.122  H8  A1B5X 26 
A1B5X H9  H6  H 0 1 N N N N N N 9.917  15.565 23.371 -0.913 1.388  2.158  H9  A1B5X 27 
A1B5X H10 H7  H 0 1 N N N N N N 12.035 16.597 22.482 -3.140 2.381  2.403  H10 A1B5X 28 
A1B5X H11 H8  H 0 1 N N N N N N 11.667 14.985 21.779 -3.372 2.372  0.637  H11 A1B5X 29 
A1B5X H12 H9  H 0 1 N N N N N N 11.133 17.717 20.484 -2.955 -0.101 2.378  H12 A1B5X 30 
A1B5X H13 H10 H 0 1 N N N N N N 12.372 16.515 19.985 -4.516 0.445  1.720  H13 A1B5X 31 
A1B5X H   H11 H 0 1 N N N N N N 10.559 14.863 19.548 -3.605 0.231  -0.586 H   A1B5X 32 
A1B5X H16 H12 H 0 1 N N N N N N 8.720  17.196 20.256 -1.171 -0.978 0.806  H16 A1B5X 33 
A1B5X H17 H13 H 0 1 N N N N N N 8.184  15.646 19.524 -1.411 -0.796 -0.950 H17 A1B5X 34 
A1B5X H2  H14 H 0 1 N N N N N N 10.200 10.017 21.827 5.204  0.192  2.992  H2  A1B5X 35 
A1B5X H1  H15 H 0 1 N N N N N N 9.587  9.891  23.511 4.137  -1.213 2.758  H1  A1B5X 36 
A1B5X H3  H16 H 0 1 N N N N N N 8.464  9.665  22.128 5.417  -0.860 1.572  H3  A1B5X 37 
A1B5X H5  H17 H 0 1 N N N N N N 5.408  10.304 25.349 2.854  -3.779 -0.703 H5  A1B5X 38 
A1B5X H4  H18 H 0 1 N N N N N N 7.303  9.994  23.836 3.919  -2.230 0.883  H4  A1B5X 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 
A1B5X C   S   SING N N 1  
A1B5X S   C1  SING N N 2  
A1B5X C1  C2  DOUB Y N 3  
A1B5X C2  C3  SING Y N 4  
A1B5X C3  N   DOUB Y N 5  
A1B5X N   C4  SING Y N 6  
A1B5X C4  C5  DOUB Y N 7  
A1B5X C1  C5  SING Y N 8  
A1B5X C5  N1  SING N N 9  
A1B5X N1  S1  SING N N 10 
A1B5X O   S1  DOUB N N 11 
A1B5X O1  S1  DOUB N N 12 
A1B5X S1  N2  SING N N 13 
A1B5X N2  C6  SING N N 14 
A1B5X C6  C7  SING N N 15 
A1B5X C7  C8  SING N N 16 
A1B5X C8  C9  SING N N 17 
A1B5X C9  C10 SING N N 18 
A1B5X N3  C10 SING N N 19 
A1B5X C10 O2  DOUB N N 20 
A1B5X C11 C9  SING N N 21 
A1B5X N2  C11 SING N N 22 
A1B5X N1  H7  SING N N 23 
A1B5X N3  H15 SING N N 24 
A1B5X N3  H14 SING N N 25 
A1B5X C4  H6  SING N N 26 
A1B5X C6  H8  SING N N 27 
A1B5X C6  H9  SING N N 28 
A1B5X C7  H10 SING N N 29 
A1B5X C7  H11 SING N N 30 
A1B5X C8  H12 SING N N 31 
A1B5X C8  H13 SING N N 32 
A1B5X C9  H   SING N N 33 
A1B5X C11 H16 SING N N 34 
A1B5X C11 H17 SING N N 35 
A1B5X C   H2  SING N N 36 
A1B5X C   H1  SING N N 37 
A1B5X C   H3  SING N N 38 
A1B5X C3  H5  SING N N 39 
A1B5X 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 
A1B5X SMILES           ACDLabs              14.52   "O=S(=O)(Nc1cnccc1SC)N1CCCC(C1)C(N)=O"                                                                                               
A1B5X InChI            InChI                1.06    "InChI=1S/C12H18N4O3S2/c1-20-11-4-5-14-7-10(11)15-21(18,19)16-6-2-3-9(8-16)12(13)17/h4-5,7,9,15H,2-3,6,8H2,1H3,(H2,13,17)/t9-/m0/s1" 
A1B5X InChIKey         InChI                1.06    GMDPEUDWIAGBOI-VIFPVBQESA-N                                                                                                          
A1B5X SMILES_CANONICAL CACTVS               3.385   "CSc1ccncc1N[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                        
A1B5X SMILES           CACTVS               3.385   "CSc1ccncc1N[S](=O)(=O)N2CCC[CH](C2)C(N)=O"                                                                                          
A1B5X SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccncc1NS(=O)(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                          
A1B5X SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccncc1NS(=O)(=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 
A1B5X "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[4-(methylsulfanyl)pyridin-3-yl]sulfamoyl}piperidine-3-carboxamide"  
A1B5X "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(4-methylsulfanylpyridin-3-yl)sulfamoyl]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 
A1B5X "Create component" 2025-03-24 RCSB 
A1B5X "Initial release"  2025-04-02 RCSB 
# 
