data_A1B1A
# 
_chem_comp.id                                    A1B1A 
_chem_comp.name                                  "(3S)-N~1~-[(3-methylphenyl)methyl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_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                        275.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1A 
_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        7I37 
_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 
A1B1A N1  N1  N 0 1 N N N N N N 9.330  15.432 22.154 1.775  1.206  -0.388 N1  A1B1A 1  
A1B1A C4  C1  C 0 1 Y N N N N N 6.518  11.486 25.269 -3.199 0.045  1.582  C4  A1B1A 2  
A1B1A C5  C2  C 0 1 Y N N N N N 7.306  12.292 24.461 -2.884 0.645  0.378  C5  A1B1A 3  
A1B1A C6  C3  C 0 1 N N N N N N 7.154  13.790 24.566 -1.800 1.690  0.318  C6  A1B1A 4  
A1B1A C7  C4  C 0 1 N N N N N N 8.226  14.787 22.644 0.608  1.786  -0.044 C7  A1B1A 5  
A1B1A C8  C5  C 0 1 N N N N N N 10.596 15.693 22.868 2.979  2.018  -0.609 C8  A1B1A 6  
A1B1A C10 C6  C 0 1 N N N N N N 11.744 15.662 20.609 4.297  -0.017 -0.007 C10 A1B1A 7  
A1B1A C13 C7  C 0 1 N N N N N N 9.294  15.864 20.750 1.868  -0.253 -0.542 C13 A1B1A 8  
A1B1A O1  O1  O 0 1 N N N N N N 9.908  16.690 18.156 4.272  -2.652 -0.318 O1  A1B1A 9  
A1B1A C12 C8  C 0 1 N N N N N N 10.327 15.578 18.502 3.207  -2.243 0.093  C12 A1B1A 10 
A1B1A N2  N2  N 0 1 N N N N N N 10.687 14.646 17.629 2.200  -3.107 0.331  N2  A1B1A 11 
A1B1A C11 C9  C 0 1 N N S N N N 10.424 15.193 19.971 3.010  -0.770 0.339  C11 A1B1A 12 
A1B1A C9  C10 C 0 1 N N N N N N 11.824 15.225 22.072 4.108  1.475  0.273  C9  A1B1A 13 
A1B1A O   O2  O 0 1 N N N N N N 7.294  14.467 21.913 0.566  2.981  0.178  O   A1B1A 14 
A1B1A N   N3  N 0 1 N N N N N N 8.252  14.541 23.972 -0.512 1.043  0.052  N   A1B1A 15 
A1B1A C3  C11 C 0 1 Y N N N N N 6.643  10.115 25.222 -4.190 -0.918 1.636  C3  A1B1A 16 
A1B1A C2  C12 C 0 1 Y N N N N N 7.581  9.531  24.379 -4.865 -1.281 0.486  C2  A1B1A 17 
A1B1A C14 C13 C 0 1 Y N N N N N 8.243  11.688 23.622 -3.563 0.286  -0.772 C14 A1B1A 18 
A1B1A C1  C14 C 0 1 Y N N N N N 8.423  10.309 23.599 -4.549 -0.680 -0.719 C1  A1B1A 19 
A1B1A C   C15 C 0 1 N N N N N N 9.566  9.685  22.827 -5.285 -1.076 -1.974 C   A1B1A 20 
A1B1A H6  H1  H 0 1 N N N N N N 5.801  11.936 25.940 -2.669 0.324  2.480  H6  A1B1A 21 
A1B1A H8  H2  H 0 1 N N N N N N 6.222  14.079 24.058 -2.022 2.398  -0.480 H8  A1B1A 22 
A1B1A H7  H3  H 0 1 N N N N N N 7.089  14.057 25.631 -1.751 2.218  1.270  H7  A1B1A 23 
A1B1A H10 H4  H 0 1 N N N N N N 10.683 16.775 23.049 3.273  1.958  -1.656 H10 A1B1A 24 
A1B1A H11 H5  H 0 1 N N N N N N 10.575 15.161 23.831 2.774  3.055  -0.343 H11 A1B1A 25 
A1B1A H14 H6  H 0 1 N N N N N N 11.800 16.759 20.557 5.116  -0.400 0.601  H14 A1B1A 26 
A1B1A H15 H7  H 0 1 N N N N N N 12.588 15.225 20.055 4.529  -0.162 -1.062 H15 A1B1A 27 
A1B1A H18 H8  H 0 1 N N N N N N 9.416  16.956 20.701 0.930  -0.714 -0.232 H18 A1B1A 28 
A1B1A H19 H9  H 0 1 N N N N N N 8.328  15.582 20.306 2.071  -0.497 -1.584 H19 A1B1A 29 
A1B1A H17 H10 H 0 1 N N N N N N 10.625 14.829 16.648 2.326  -4.055 0.173  H17 A1B1A 30 
A1B1A H16 H11 H 0 1 N N N N N N 11.020 13.760 17.952 1.348  -2.780 0.660  H16 A1B1A 31 
A1B1A H   H12 H 0 1 N N N N N N 10.340 14.101 20.071 2.763  -0.605 1.388  H   A1B1A 32 
A1B1A H12 H13 H 0 1 N N N N N N 12.729 15.656 22.525 5.032  2.007  0.048  H12 A1B1A 33 
A1B1A H13 H14 H 0 1 N N N N N N 11.880 14.127 22.114 3.851  1.619  1.323  H13 A1B1A 34 
A1B1A H9  H15 H 0 1 N N N N N N 9.010  14.868 24.536 -0.466 0.080  -0.054 H9  A1B1A 35 
A1B1A H5  H16 H 0 1 N N N N N N 6.012  9.494  25.840 -4.436 -1.388 2.577  H5  A1B1A 36 
A1B1A H4  H17 H 0 1 N N N N N N 7.655  8.455  24.331 -5.639 -2.033 0.527  H4  A1B1A 37 
A1B1A H20 H18 H 0 1 N N N N N N 8.844  12.308 22.973 -3.316 0.755  -1.713 H20 A1B1A 38 
A1B1A H2  H19 H 0 1 N N N N N N 9.228  9.432  21.811 -6.162 -0.440 -2.096 H2  A1B1A 39 
A1B1A H3  H20 H 0 1 N N N N N N 10.401 10.398 22.768 -4.627 -0.955 -2.834 H3  A1B1A 40 
A1B1A H1  H21 H 0 1 N N N N N N 9.900  8.771  23.341 -5.598 -2.117 -1.899 H1  A1B1A 41 
# 
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 
A1B1A C   C1  SING N N 1  
A1B1A C1  C2  SING Y N 2  
A1B1A C2  C3  DOUB Y N 3  
A1B1A C3  C4  SING Y N 4  
A1B1A C4  C5  DOUB Y N 5  
A1B1A C5  C6  SING N N 6  
A1B1A C6  N   SING N N 7  
A1B1A N   C7  SING N N 8  
A1B1A O   C7  DOUB N N 9  
A1B1A C7  N1  SING N N 10 
A1B1A N1  C8  SING N N 11 
A1B1A C8  C9  SING N N 12 
A1B1A C9  C10 SING N N 13 
A1B1A C10 C11 SING N N 14 
A1B1A C11 C12 SING N N 15 
A1B1A N2  C12 SING N N 16 
A1B1A C12 O1  DOUB N N 17 
A1B1A C13 C11 SING N N 18 
A1B1A N1  C13 SING N N 19 
A1B1A C14 C5  SING Y N 20 
A1B1A C1  C14 DOUB Y N 21 
A1B1A C4  H6  SING N N 22 
A1B1A C6  H8  SING N N 23 
A1B1A C6  H7  SING N N 24 
A1B1A C8  H10 SING N N 25 
A1B1A C8  H11 SING N N 26 
A1B1A C10 H14 SING N N 27 
A1B1A C10 H15 SING N N 28 
A1B1A C13 H18 SING N N 29 
A1B1A C13 H19 SING N N 30 
A1B1A N2  H17 SING N N 31 
A1B1A N2  H16 SING N N 32 
A1B1A C11 H   SING N N 33 
A1B1A C9  H12 SING N N 34 
A1B1A C9  H13 SING N N 35 
A1B1A N   H9  SING N N 36 
A1B1A C3  H5  SING N N 37 
A1B1A C2  H4  SING N N 38 
A1B1A C14 H20 SING N N 39 
A1B1A C   H2  SING N N 40 
A1B1A C   H3  SING N N 41 
A1B1A C   H1  SING N N 42 
# 
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 
A1B1A SMILES           ACDLabs              14.52   "O=C(NCc1cccc(C)c1)N1CCCC(C1)C(N)=O"                                                                                                         
A1B1A InChI            InChI                1.06    "InChI=1S/C15H21N3O2/c1-11-4-2-5-12(8-11)9-17-15(20)18-7-3-6-13(10-18)14(16)19/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H2,16,19)(H,17,20)/t13-/m0/s1" 
A1B1A InChIKey         InChI                1.06    DVNZCRUHPFYGIQ-ZDUSSCGKSA-N                                                                                                                  
A1B1A SMILES_CANONICAL CACTVS               3.385   "Cc1cccc(CNC(=O)N2CCC[C@@H](C2)C(N)=O)c1"                                                                                                    
A1B1A SMILES           CACTVS               3.385   "Cc1cccc(CNC(=O)N2CCC[CH](C2)C(N)=O)c1"                                                                                                      
A1B1A SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)CNC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                    
A1B1A SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)CNC(=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 
A1B1A "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[(3-methylphenyl)methyl]piperidine-1,3-dicarboxamide"     
A1B1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-[(3-methylphenyl)methyl]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 
A1B1A "Create component" 2025-03-19 RCSB 
A1B1A "Initial release"  2025-04-02 RCSB 
# 
