data_A1B2Z
# 
_chem_comp.id                                    A1B2Z 
_chem_comp.name                                  "(3S)-N~1~-methyl-N~1~-[2-(methylsulfanyl)phenyl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 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                        307.411 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2Z 
_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        7I4L 
_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 
A1B2Z N1  N1  N 0 1 N N N N N N 9.638  14.594 22.439 0.815  0.857  0.479  N1  A1B2Z 1  
A1B2Z C4  C1  C 0 1 Y N N N N N 6.127  11.136 25.826 -1.332 -1.624 -2.401 C4  A1B2Z 2  
A1B2Z C5  C2  C 0 1 Y N N N N N 6.727  12.318 25.430 -0.966 -0.328 -2.086 C5  A1B2Z 3  
A1B2Z C6  C3  C 0 1 Y N N N N N 7.881  12.287 24.648 -1.475 0.279  -0.948 C6  A1B2Z 4  
A1B2Z C7  C4  C 0 1 N N N N N N 8.491  14.640 25.095 -2.049 2.692  -0.842 C7  A1B2Z 5  
A1B2Z C8  C5  C 0 1 N N N N N N 8.595  13.767 22.810 0.118  1.843  -0.119 C8  A1B2Z 6  
A1B2Z C10 C6  C 0 1 N N N N N N 12.120 14.738 22.436 0.694  -1.580 0.511  C10 A1B2Z 7  
A1B2Z C13 C7  C 0 1 N N N N N N 10.770 15.482 18.880 4.329  -0.442 0.109  C13 A1B2Z 8  
A1B2Z O1  O1  O 0 1 N N N N N N 10.256 16.581 18.639 4.852  -1.322 0.759  O1  A1B2Z 9  
A1B2Z N2  N2  N 0 1 N N N N N N 11.281 14.701 17.938 5.089  0.510  -0.470 N2  A1B2Z 10 
A1B2Z C12 C8  C 0 1 N N S N N N 10.801 14.923 20.291 2.831  -0.410 -0.051 C12 A1B2Z 11 
A1B2Z C11 C9  C 0 1 N N N N N N 12.050 15.398 21.058 2.213  -1.592 0.700  C11 A1B2Z 12 
A1B2Z C9  C10 C 0 1 N N N N N N 10.832 14.946 23.222 0.121  -0.284 1.093  C9  A1B2Z 13 
A1B2Z C14 C11 C 0 1 N N N N N N 9.556  15.247 21.127 2.283  0.899  0.525  C14 A1B2Z 14 
A1B2Z O   O2  O 0 1 N N N N N N 7.848  13.278 21.983 0.592  2.960  -0.200 O   A1B2Z 15 
A1B2Z N   N3  N 0 1 N N N N N N 8.409  13.522 24.152 -1.105 1.592  -0.626 N   A1B2Z 16 
A1B2Z C1  C12 C 0 1 Y N N N N N 8.434  11.055 24.281 -2.356 -0.422 -0.123 C1  A1B2Z 17 
A1B2Z S   S1  S 0 1 N N N N N N 9.888  11.057 23.272 -3.002 0.339  1.328  S   A1B2Z 18 
A1B2Z C   C13 C 0 1 N N N N N N 10.205 9.285  22.990 -4.061 -0.956 2.031  C   A1B2Z 19 
A1B2Z C3  C14 C 0 1 Y N N N N N 6.671  9.927  25.467 -2.209 -2.316 -1.587 C3  A1B2Z 20 
A1B2Z C2  C15 C 0 1 Y N N N N N 7.826  9.877  24.699 -2.717 -1.722 -0.448 C2  A1B2Z 21 
A1B2Z H6  H1  H 0 1 N N N N N N 5.226  11.164 26.421 -0.934 -2.094 -3.288 H6  A1B2Z 22 
A1B2Z H7  H2  H 0 1 N N N N N N 6.301  13.265 25.727 -0.283 0.212  -2.726 H7  A1B2Z 23 
A1B2Z H10 H3  H 0 1 N N N N N N 8.911  15.520 24.586 -2.587 2.896  0.083  H10 A1B2Z 24 
A1B2Z H8  H4  H 0 1 N N N N N N 7.484  14.879 25.469 -1.503 3.584  -1.149 H8  A1B2Z 25 
A1B2Z H9  H5  H 0 1 N N N N N N 9.139  14.361 25.939 -2.759 2.414  -1.622 H9  A1B2Z 26 
A1B2Z H13 H6  H 0 1 N N N N N N 12.957 15.176 23.000 0.459  -1.637 -0.552 H13 A1B2Z 27 
A1B2Z H14 H7  H 0 1 N N N N N N 12.289 13.659 22.307 0.257  -2.435 1.027  H14 A1B2Z 28 
A1B2Z H18 H8  H 0 1 N N N N N N 11.261 14.993 16.982 6.053  0.490  -0.367 H18 A1B2Z 29 
A1B2Z H17 H9  H 0 1 N N N N N N 11.686 13.820 18.184 4.671  1.214  -0.989 H17 A1B2Z 30 
A1B2Z H   H10 H 0 1 N N N N N N 10.865 13.828 20.211 2.577  -0.479 -1.109 H   A1B2Z 31 
A1B2Z H15 H11 H 0 1 N N N N N N 12.004 16.490 21.182 2.447  -1.510 1.762  H15 A1B2Z 32 
A1B2Z H16 H12 H 0 1 N N N N N N 12.950 15.132 20.484 2.620  -2.524 0.309  H16 A1B2Z 33 
A1B2Z H11 H13 H 0 1 N N N N N N 10.763 16.004 23.515 0.276  -0.268 2.172  H11 A1B2Z 34 
A1B2Z H12 H14 H 0 1 N N N N N N 10.862 14.317 24.124 -0.945 -0.224 0.873  H12 A1B2Z 35 
A1B2Z H19 H15 H 0 1 N N N N N N 9.487  16.336 21.267 2.643  1.739  -0.070 H19 A1B2Z 36 
A1B2Z H20 H16 H 0 1 N N N N N N 8.661  14.888 20.598 2.613  1.011  1.557  H20 A1B2Z 37 
A1B2Z H2  H17 H 0 1 N N N N N N 11.102 9.168  22.364 -4.521 -0.591 2.949  H2  A1B2Z 38 
A1B2Z H1  H18 H 0 1 N N N N N N 10.364 8.783  23.956 -4.838 -1.219 1.314  H1  A1B2Z 39 
A1B2Z H3  H19 H 0 1 N N N N N N 9.340  8.835  22.481 -3.458 -1.837 2.253  H3  A1B2Z 40 
A1B2Z H5  H20 H 0 1 N N N N N N 6.197  9.010  25.784 -2.491 -3.328 -1.839 H5  A1B2Z 41 
A1B2Z H4  H21 H 0 1 N N N N N N 8.252  8.923  24.426 -3.399 -2.267 0.188  H4  A1B2Z 42 
# 
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 
A1B2Z C   S   SING N N 1  
A1B2Z S   C1  SING N N 2  
A1B2Z C1  C2  DOUB Y N 3  
A1B2Z C2  C3  SING Y N 4  
A1B2Z C3  C4  DOUB Y N 5  
A1B2Z C4  C5  SING Y N 6  
A1B2Z C5  C6  DOUB Y N 7  
A1B2Z C1  C6  SING Y N 8  
A1B2Z C6  N   SING N N 9  
A1B2Z C7  N   SING N N 10 
A1B2Z N   C8  SING N N 11 
A1B2Z O   C8  DOUB N N 12 
A1B2Z C8  N1  SING N N 13 
A1B2Z N1  C9  SING N N 14 
A1B2Z C9  C10 SING N N 15 
A1B2Z C10 C11 SING N N 16 
A1B2Z C11 C12 SING N N 17 
A1B2Z C12 C13 SING N N 18 
A1B2Z N2  C13 SING N N 19 
A1B2Z C13 O1  DOUB N N 20 
A1B2Z C14 C12 SING N N 21 
A1B2Z N1  C14 SING N N 22 
A1B2Z C4  H6  SING N N 23 
A1B2Z C5  H7  SING N N 24 
A1B2Z C7  H10 SING N N 25 
A1B2Z C7  H8  SING N N 26 
A1B2Z C7  H9  SING N N 27 
A1B2Z C10 H13 SING N N 28 
A1B2Z C10 H14 SING N N 29 
A1B2Z N2  H18 SING N N 30 
A1B2Z N2  H17 SING N N 31 
A1B2Z C12 H   SING N N 32 
A1B2Z C11 H15 SING N N 33 
A1B2Z C11 H16 SING N N 34 
A1B2Z C9  H11 SING N N 35 
A1B2Z C9  H12 SING N N 36 
A1B2Z C14 H19 SING N N 37 
A1B2Z C14 H20 SING N N 38 
A1B2Z C   H2  SING N N 39 
A1B2Z C   H1  SING N N 40 
A1B2Z C   H3  SING N N 41 
A1B2Z C3  H5  SING N N 42 
A1B2Z C2  H4  SING N N 43 
# 
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 
A1B2Z SMILES           ACDLabs              14.52   "O=C(N(C)c1ccccc1SC)N1CCCC(C1)C(N)=O"                                                                                                   
A1B2Z InChI            InChI                1.06    "InChI=1S/C15H21N3O2S/c1-17(12-7-3-4-8-13(12)21-2)15(20)18-9-5-6-11(10-18)14(16)19/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,16,19)/t11-/m0/s1" 
A1B2Z InChIKey         InChI                1.06    ZLXAWJCPNCQXOK-NSHDSACASA-N                                                                                                             
A1B2Z SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1N(C)C(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                              
A1B2Z SMILES           CACTVS               3.385   "CSc1ccccc1N(C)C(=O)N2CCC[CH](C2)C(N)=O"                                                                                                
A1B2Z SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(c1ccccc1SC)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                              
A1B2Z SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(c1ccccc1SC)C(=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 
A1B2Z "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-methyl-N~1~-[2-(methylsulfanyl)phenyl]piperidine-1,3-dicarboxamide"    
A1B2Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-methyl-~{N}1-(2-methylsulfanylphenyl)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 
A1B2Z "Create component" 2025-03-21 RCSB 
A1B2Z "Initial release"  2025-04-02 RCSB 
# 
