data_A1B4C
# 
_chem_comp.id                                    A1B4C 
_chem_comp.name                                  "(3S)-N~1~-[2-(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                     A1B4C 
_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        7I5W 
_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 
A1B4C N1  N1  N 0 1 N N N N N N 26.069 12.322 8.787  0.924  0.165  -0.040 N1  A1B4C 1  
A1B4C N3  N2  N 0 1 N N N N N N 23.878 13.651 14.959 -5.232 -1.808 0.180  N3  A1B4C 2  
A1B4C C4  C1  C 0 1 Y N N N N N 27.795 11.362 7.317  2.038  -1.970 -0.303 C4  A1B4C 3  
A1B4C C5  C2  C 0 1 Y N N N N N 26.768 11.213 8.253  2.099  -0.596 -0.119 C5  A1B4C 4  
A1B4C C6  C3  C 0 1 N N N N N N 26.200 12.716 10.081 -0.256 -0.441 0.196  C6  A1B4C 5  
A1B4C C7  C4  C 0 1 N N N N N N 24.295 14.308 9.672  -1.347 1.749  0.114  C7  A1B4C 6  
A1B4C C8  C5  C 0 1 N N N N N N 22.955 14.181 10.392 -2.408 2.122  -0.925 C8  A1B4C 7  
A1B4C C10 C6  C 0 1 N N S N N N 24.180 14.031 12.594 -3.703 0.054  -0.380 C10 A1B4C 8  
A1B4C O1  O1  O 0 1 N N N N N N 24.721 15.640 14.296 -5.974 0.283  0.222  O1  A1B4C 9  
A1B4C C11 C7  C 0 1 N N N N N N 24.270 14.520 14.030 -5.051 -0.481 0.029  C11 A1B4C 10 
A1B4C C9  C8  C 0 1 N N N N N N 23.052 14.730 11.818 -3.768 1.580  -0.478 C9  A1B4C 11 
A1B4C C12 C9  C 0 1 N N N N N N 25.504 14.247 11.851 -2.657 -0.343 0.666  C12 A1B4C 12 
A1B4C N2  N3  N 0 1 N N N N N N 25.400 13.750 10.476 -1.378 0.294  0.321  N2  A1B4C 13 
A1B4C O   O2  O 0 1 N N N N N N 27.019 12.211 10.844 -0.309 -1.652 0.297  O   A1B4C 14 
A1B4C C1  C10 C 0 1 Y N N N N N 26.399 9.916  8.645  3.350  0.018  -0.016 C1  A1B4C 15 
A1B4C S   S1  S 0 1 N N N N N N 25.027 9.738  9.741  3.452  1.762  0.218  S   A1B4C 16 
A1B4C C   C11 C 0 1 N N N N N N 24.878 7.940  9.881  5.240  2.060  0.290  C   A1B4C 17 
A1B4C C3  C12 C 0 1 Y N N N N N 28.396 10.217 6.815  3.228  -2.683 -0.371 C3  A1B4C 18 
A1B4C C2  C13 C 0 1 Y N N N N N 27.979 8.982  7.287  4.427  -2.010 -0.255 C2  A1B4C 19 
A1B4C N   N4  N 0 1 Y N N N N N 26.994 8.815  8.190  4.459  -0.700 -0.091 N   A1B4C 20 
A1B4C H7  H1  H 0 1 N N N N N N 25.454 12.836 8.188  0.961  1.128  -0.151 H7  A1B4C 21 
A1B4C H14 H2  H 0 1 N N N N N N 23.941 13.892 15.927 -4.495 -2.418 0.026  H14 A1B4C 22 
A1B4C H15 H3  H 0 1 N N N N N N 23.520 12.757 14.688 -6.100 -2.152 0.443  H15 A1B4C 23 
A1B4C H6  H4  H 0 1 N N N N N N 28.112 12.342 6.993  1.086  -2.475 -0.387 H6  A1B4C 24 
A1B4C H8  H5  H 0 1 N N N N N N 24.497 15.372 9.478  -0.362 2.045  -0.246 H8  A1B4C 25 
A1B4C H9  H6  H 0 1 N N N N N N 24.240 13.766 8.717  -1.561 2.258  1.054  H9  A1B4C 26 
A1B4C H10 H7  H 0 1 N N N N N N 22.192 14.748 9.838  -2.461 3.207  -1.018 H10 A1B4C 27 
A1B4C H11 H8  H 0 1 N N N N N N 22.666 13.120 10.432 -2.142 1.687  -1.889 H11 A1B4C 28 
A1B4C H   H9  H 0 1 N N N N N N 23.967 12.952 12.609 -3.426 -0.361 -1.349 H   A1B4C 29 
A1B4C H12 H10 H 0 1 N N N N N N 23.258 15.810 11.776 -4.022 1.996  0.497  H12 A1B4C 30 
A1B4C H13 H11 H 0 1 N N N N N N 22.097 14.559 12.337 -4.529 1.866  -1.204 H13 A1B4C 31 
A1B4C H16 H12 H 0 1 N N N N N N 25.739 15.321 11.832 -2.979 -0.006 1.651  H16 A1B4C 32 
A1B4C H17 H13 H 0 1 N N N N N N 26.306 13.705 12.373 -2.538 -1.426 0.671  H17 A1B4C 33 
A1B4C H2  H14 H 0 1 N N N N N N 24.042 7.692  10.551 5.668  1.500  1.121  H2  A1B4C 34 
A1B4C H3  H15 H 0 1 N N N N N N 24.691 7.509  8.886  5.701  1.735  -0.643 H3  A1B4C 35 
A1B4C H1  H16 H 0 1 N N N N N N 25.811 7.526  10.291 5.425  3.124  0.435  H1  A1B4C 36 
A1B4C H5  H17 H 0 1 N N N N N N 29.175 10.286 6.070  3.215  -3.753 -0.513 H5  A1B4C 37 
A1B4C H4  H18 H 0 1 N N N N N N 28.474 8.100  6.908  5.354  -2.562 -0.307 H4  A1B4C 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 
A1B4C C   S   SING N N 1  
A1B4C S   C1  SING N N 2  
A1B4C C1  N   DOUB Y N 3  
A1B4C N   C2  SING Y N 4  
A1B4C C2  C3  DOUB Y N 5  
A1B4C C3  C4  SING Y N 6  
A1B4C C4  C5  DOUB Y N 7  
A1B4C C1  C5  SING Y N 8  
A1B4C C5  N1  SING N N 9  
A1B4C N1  C6  SING N N 10 
A1B4C O   C6  DOUB N N 11 
A1B4C C6  N2  SING N N 12 
A1B4C N2  C7  SING N N 13 
A1B4C C7  C8  SING N N 14 
A1B4C C8  C9  SING N N 15 
A1B4C C9  C10 SING N N 16 
A1B4C C10 C11 SING N N 17 
A1B4C N3  C11 SING N N 18 
A1B4C C11 O1  DOUB N N 19 
A1B4C C12 C10 SING N N 20 
A1B4C N2  C12 SING N N 21 
A1B4C N1  H7  SING N N 22 
A1B4C N3  H14 SING N N 23 
A1B4C N3  H15 SING N N 24 
A1B4C C4  H6  SING N N 25 
A1B4C C7  H8  SING N N 26 
A1B4C C7  H9  SING N N 27 
A1B4C C8  H10 SING N N 28 
A1B4C C8  H11 SING N N 29 
A1B4C C10 H   SING N N 30 
A1B4C C9  H12 SING N N 31 
A1B4C C9  H13 SING N N 32 
A1B4C C12 H16 SING N N 33 
A1B4C C12 H17 SING N N 34 
A1B4C C   H2  SING N N 35 
A1B4C C   H3  SING N N 36 
A1B4C C   H1  SING N N 37 
A1B4C C3  H5  SING N N 38 
A1B4C 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 
A1B4C SMILES           ACDLabs              14.52   "O=C(Nc1cccnc1SC)N1CCCC(C1)C(N)=O"                                                                                                     
A1B4C InChI            InChI                1.06    "InChI=1S/C13H18N4O2S/c1-20-12-10(5-2-6-15-12)16-13(19)17-7-3-4-9(8-17)11(14)18/h2,5-6,9H,3-4,7-8H2,1H3,(H2,14,18)(H,16,19)/t9-/m0/s1" 
A1B4C InChIKey         InChI                1.06    FBDCWTCKYSQXKW-VIFPVBQESA-N                                                                                                            
A1B4C SMILES_CANONICAL CACTVS               3.385   "CSc1ncccc1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                
A1B4C SMILES           CACTVS               3.385   "CSc1ncccc1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                  
A1B4C SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1c(cccn1)NC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                              
A1B4C SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1c(cccn1)NC(=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 
A1B4C "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[2-(methylsulfanyl)pyridin-3-yl]piperidine-1,3-dicarboxamide"   
A1B4C "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-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 
A1B4C "Create component" 2025-03-21 RCSB 
A1B4C "Initial release"  2025-04-02 RCSB 
# 
