data_A1B3U
# 
_chem_comp.id                                    A1B3U 
_chem_comp.name                                  "(3S)-N~1~-[4-(methylsulfanyl)pyridin-3-yl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N4 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                        294.373 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3U 
_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        7I5D 
_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 
A1B3U N1  N1  N 0 1 N N N N N N 26.156 12.412 8.921  0.924  0.183  -0.060 N1  A1B3U 1  
A1B3U N3  N2  N 0 1 N N N N N N 23.802 13.702 15.050 -5.223 -1.807 0.227  N3  A1B3U 2  
A1B3U C4  C1  C 0 1 Y N N N N N 27.922 11.431 7.522  2.045  -1.945 -0.326 C4  A1B3U 3  
A1B3U C5  C2  C 0 1 Y N N N N N 26.865 11.297 8.418  2.102  -0.576 -0.132 C5  A1B3U 4  
A1B3U C6  C3  C 0 1 N N N N N N 26.227 12.781 10.226 -0.252 -0.423 0.194  C6  A1B3U 5  
A1B3U C7  C4  C 0 1 N N N N N N 24.367 14.421 9.778  -1.352 1.761  0.076  C7  A1B3U 6  
A1B3U C8  C5  C 0 1 N N N N N N 22.996 14.305 10.441 -2.419 2.111  -0.966 C8  A1B3U 7  
A1B3U C10 C6  C 0 1 N N S N N N 24.129 14.094 12.686 -3.704 0.050  -0.375 C10 A1B3U 8  
A1B3U O1  O1  O 0 1 N N N N N N 24.619 15.697 14.410 -5.972 0.282  0.233  O1  A1B3U 9  
A1B3U C11 C7  C 0 1 N N N N N N 24.193 14.573 14.129 -5.048 -0.482 0.050  C11 A1B3U 10 
A1B3U C9  C8  C 0 1 N N N N N N 23.053 14.836 11.881 -3.774 1.573  -0.502 C9  A1B3U 11 
A1B3U C12 C9  C 0 1 N N N N N N 25.491 14.276 12.001 -2.651 -0.324 0.673  C12 A1B3U 12 
A1B3U N2  N3  N 0 1 N N N N N N 25.424 13.815 10.608 -1.377 0.311  0.310  N2  A1B3U 13 
A1B3U O   O2  O 0 1 N N N N N N 26.992 12.241 11.008 -0.300 -1.631 0.320  O   A1B3U 14 
A1B3U C1  C10 C 0 1 Y N N N N N 26.470 10.003 8.772  3.354  0.041  -0.011 C1  A1B3U 15 
A1B3U S   S1  S 0 1 N N N N N N 25.075 9.796  9.844  3.485  1.781  0.237  S   A1B3U 16 
A1B3U C   C11 C 0 1 N N N N N N 24.909 8.008  9.980  5.277  2.046  0.326  C   A1B3U 17 
A1B3U N   N4  N 0 1 Y N N N N N 28.558 10.391 6.965  3.151  -2.664 -0.389 N   A1B3U 18 
A1B3U C3  C12 C 0 1 Y N N N N N 28.156 9.162  7.324  4.347  -2.118 -0.274 C3  A1B3U 19 
A1B3U C2  C13 C 0 1 Y N N N N N 27.129 8.910  8.220  4.492  -0.758 -0.090 C2  A1B3U 20 
A1B3U H7  H1  H 0 1 N N N N N N 25.585 12.945 8.297  0.957  1.143  -0.190 H7  A1B3U 21 
A1B3U H14 H2  H 0 1 N N N N N N 23.846 13.945 16.019 -4.484 -2.418 0.081  H14 A1B3U 22 
A1B3U H15 H3  H 0 1 N N N N N N 23.464 12.802 14.775 -6.089 -2.149 0.501  H15 A1B3U 23 
A1B3U H6  H4  H 0 1 N N N N N N 28.247 12.427 7.262  1.086  -2.432 -0.421 H6  A1B3U 24 
A1B3U H8  H5  H 0 1 N N N N N N 24.600 15.485 9.624  -0.369 2.055  -0.295 H8  A1B3U 25 
A1B3U H9  H6  H 0 1 N N N N N N 24.338 13.907 8.806  -1.563 2.288  1.007  H9  A1B3U 26 
A1B3U H10 H7  H 0 1 N N N N N N 22.264 14.892 9.867  -2.476 3.194  -1.078 H10 A1B3U 27 
A1B3U H11 H8  H 0 1 N N N N N N 22.688 13.249 10.456 -2.156 1.659  -1.922 H11 A1B3U 28 
A1B3U H   H9  H 0 1 N N N N N N 23.883 13.022 12.685 -3.429 -0.383 -1.337 H   A1B3U 29 
A1B3U H12 H10 H 0 1 N N N N N N 23.292 15.910 11.862 -4.025 2.007  0.466  H12 A1B3U 30 
A1B3U H13 H11 H 0 1 N N N N N N 22.075 14.686 12.361 -4.540 1.842  -1.230 H13 A1B3U 31 
A1B3U H16 H12 H 0 1 N N N N N N 25.767 15.341 12.018 -2.970 0.031  1.653  H16 A1B3U 32 
A1B3U H17 H13 H 0 1 N N N N N N 26.250 13.691 12.541 -2.528 -1.406 0.698  H17 A1B3U 33 
A1B3U H2  H14 H 0 1 N N N N N N 24.058 7.767  10.634 5.739  1.719  -0.606 H2  A1B3U 34 
A1B3U H3  H15 H 0 1 N N N N N N 24.737 7.579  8.982  5.480  3.106  0.480  H3  A1B3U 35 
A1B3U H1  H16 H 0 1 N N N N N N 25.831 7.586  10.407 5.689  1.472  1.156  H1  A1B3U 36 
A1B3U H5  H17 H 0 1 N N N N N N 28.665 8.316  6.887  5.225  -2.744 -0.332 H5  A1B3U 37 
A1B3U H4  H18 H 0 1 N N N N N N 26.850 7.900  8.480  5.475  -0.320 -0.001 H4  A1B3U 38 
# 
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 
A1B3U C   S   SING N N 1  
A1B3U S   C1  SING N N 2  
A1B3U C1  C2  DOUB Y N 3  
A1B3U C2  C3  SING Y N 4  
A1B3U C3  N   DOUB Y N 5  
A1B3U N   C4  SING Y N 6  
A1B3U C4  C5  DOUB Y N 7  
A1B3U C1  C5  SING Y N 8  
A1B3U C5  N1  SING N N 9  
A1B3U N1  C6  SING N N 10 
A1B3U O   C6  DOUB N N 11 
A1B3U C6  N2  SING N N 12 
A1B3U N2  C7  SING N N 13 
A1B3U C7  C8  SING N N 14 
A1B3U C8  C9  SING N N 15 
A1B3U C9  C10 SING N N 16 
A1B3U C10 C11 SING N N 17 
A1B3U N3  C11 SING N N 18 
A1B3U C11 O1  DOUB N N 19 
A1B3U C12 C10 SING N N 20 
A1B3U N2  C12 SING N N 21 
A1B3U N1  H7  SING N N 22 
A1B3U N3  H14 SING N N 23 
A1B3U N3  H15 SING N N 24 
A1B3U C4  H6  SING N N 25 
A1B3U C7  H8  SING N N 26 
A1B3U C7  H9  SING N N 27 
A1B3U C8  H10 SING N N 28 
A1B3U C8  H11 SING N N 29 
A1B3U C10 H   SING N N 30 
A1B3U C9  H12 SING N N 31 
A1B3U C9  H13 SING N N 32 
A1B3U C12 H16 SING N N 33 
A1B3U C12 H17 SING N N 34 
A1B3U C   H2  SING N N 35 
A1B3U C   H3  SING N N 36 
A1B3U C   H1  SING N N 37 
A1B3U C3  H5  SING N N 38 
A1B3U C2  H4  SING N N 39 
# 
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 
A1B3U SMILES           ACDLabs              14.52   "O=C(Nc1cnccc1SC)N1CCCC(C1)C(N)=O"                                                                                                     
A1B3U InChI            InChI                1.06    "InChI=1S/C13H18N4O2S/c1-20-11-4-5-15-7-10(11)16-13(19)17-6-2-3-9(8-17)12(14)18/h4-5,7,9H,2-3,6,8H2,1H3,(H2,14,18)(H,16,19)/t9-/m0/s1" 
A1B3U InChIKey         InChI                1.06    BIZUKHNXHJNAGE-VIFPVBQESA-N                                                                                                            
A1B3U SMILES_CANONICAL CACTVS               3.385   "CSc1ccncc1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                
A1B3U SMILES           CACTVS               3.385   "CSc1ccncc1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                  
A1B3U SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccncc1NC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                
A1B3U SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccncc1NC(=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 
A1B3U "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[4-(methylsulfanyl)pyridin-3-yl]piperidine-1,3-dicarboxamide"   
A1B3U "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(4-methylsulfanylpyridin-3-yl)piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B3U "Create component" 2025-03-21 RCSB 
A1B3U "Initial release"  2025-04-02 RCSB 
# 
