data_A1BRE
# 
_chem_comp.id                                    A1BRE 
_chem_comp.name                                  "(3S)-N~1~-(3-methylphenyl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        261.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRE 
_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        7HUG 
_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 
A1BRE N1  N1  N 0 1 N N N N N N 9.881  14.717 22.442 1.163  -1.048 0.258  N1  A1BRE 1  
A1BRE C4  C1  C 0 1 Y N N N N N 8.368  11.359 25.302 -2.977 -1.129 0.573  C4  A1BRE 2  
A1BRE C5  C2  C 0 1 Y N N N N N 9.296  11.672 24.320 -2.286 0.029  0.239  C5  A1BRE 3  
A1BRE C6  C3  C 0 1 N N N N N N 9.380  13.476 22.726 -0.171 -1.050 0.070  C6  A1BRE 4  
A1BRE C7  C4  C 0 1 N N N N N N 11.037 15.287 23.152 1.944  -2.282 0.093  C7  A1BRE 5  
A1BRE C8  C5  C 0 1 N N N N N N 12.329 14.861 22.476 3.079  -2.019 -0.900 C8  A1BRE 6  
A1BRE C10 C6  C 0 1 N N S N N N 11.036 14.636 20.292 3.003  0.424  -0.375 C10 A1BRE 7  
A1BRE C13 C7  C 0 1 Y N N N N N 9.884  10.660 23.566 -2.983 1.153  -0.182 C13 A1BRE 8  
A1BRE O1  O1  O 0 1 N N N N N N 10.677 16.271 18.572 4.998  1.485  0.307  O1  A1BRE 9  
A1BRE C11 C8  C 0 1 N N N N N N 10.960 15.102 18.849 3.818  1.615  0.061  C11 A1BRE 10 
A1BRE N2  N2  N 0 1 N N N N N N 11.245 14.193 17.931 3.234  2.824  0.179  N2  A1BRE 11 
A1BRE C9  C9  C 0 1 N N N N N N 12.293 15.187 20.980 3.898  -0.816 -0.426 C9  A1BRE 12 
A1BRE C12 C10 C 0 1 N N N N N N 9.820  15.172 21.051 1.866  0.189  0.624  C12 A1BRE 13 
A1BRE O   O2  O 0 1 N N N N N N 8.624  12.889 21.961 -0.728 -2.054 -0.330 O   A1BRE 14 
A1BRE N   N3  N 0 1 N N N N N N 9.657  12.983 23.953 -0.889 0.062  0.326  N   A1BRE 15 
A1BRE C3  C11 C 0 1 Y N N N N N 8.000  10.040 25.492 -4.354 -1.159 0.481  C3  A1BRE 16 
A1BRE C2  C12 C 0 1 Y N N N N N 8.575  9.039  24.720 -5.045 -0.039 0.056  C2  A1BRE 17 
A1BRE C1  C13 C 0 1 Y N N N N N 9.535  9.333  23.760 -4.361 1.118  -0.267 C1  A1BRE 18 
A1BRE C   C14 C 0 1 N N N N N N 10.181 8.239  22.944 -5.119 2.336  -0.729 C   A1BRE 19 
A1BRE H6  H1  H 0 1 N N N N N N 7.937  12.138 25.913 -2.437 -2.005 0.900  H6  A1BRE 20 
A1BRE H9  H2  H 0 1 N N N N N N 10.966 16.385 23.141 2.361  -2.581 1.055  H9  A1BRE 21 
A1BRE H8  H3  H 0 1 N N N N N N 11.036 14.930 24.193 1.299  -3.074 -0.290 H8  A1BRE 22 
A1BRE H10 H4  H 0 1 N N N N N N 13.172 15.393 22.941 3.723  -2.897 -0.958 H10 A1BRE 23 
A1BRE H11 H5  H 0 1 N N N N N N 12.464 13.777 22.606 2.661  -1.809 -1.884 H11 A1BRE 24 
A1BRE H   H6  H 0 1 N N N N N N 11.044 13.537 20.331 2.585  0.612  -1.364 H   A1BRE 25 
A1BRE H18 H7  H 0 1 N N N N N N 10.622 10.913 22.819 -2.448 2.055  -0.442 H18 A1BRE 26 
A1BRE H15 H8  H 0 1 N N N N N N 11.237 14.441 16.962 2.290  2.928  -0.018 H15 A1BRE 27 
A1BRE H14 H9  H 0 1 N N N N N N 11.468 13.258 18.206 3.758  3.590  0.460  H14 A1BRE 28 
A1BRE H12 H10 H 0 1 N N N N N N 12.314 16.280 20.856 4.296  -1.017 0.569  H12 A1BRE 29 
A1BRE H13 H11 H 0 1 N N N N N N 13.180 14.747 20.501 4.722  -0.642 -1.118 H13 A1BRE 30 
A1BRE H16 H12 H 0 1 N N N N N N 9.824  16.272 21.023 1.171  1.027  0.592  H16 A1BRE 31 
A1BRE H17 H13 H 0 1 N N N N N N 8.899  14.797 20.581 2.277  0.091  1.629  H17 A1BRE 32 
A1BRE H7  H14 H 0 1 N N N N N N 10.130 13.563 24.617 -0.438 0.885  0.571  H7  A1BRE 33 
A1BRE H5  H15 H 0 1 N N N N N N 7.265  9.788  26.242 -4.892 -2.059 0.740  H5  A1BRE 34 
A1BRE H4  H16 H 0 1 N N N N N N 8.270  8.014  24.869 -6.123 -0.066 -0.016 H4  A1BRE 35 
A1BRE H2  H17 H 0 1 N N N N N N 9.593  8.066  22.031 -5.381 2.949  0.133  H2  A1BRE 36 
A1BRE H3  H18 H 0 1 N N N N N N 11.203 8.541  22.670 -4.495 2.915  -1.410 H3  A1BRE 37 
A1BRE H1  H19 H 0 1 N N N N N N 10.219 7.313  23.537 -6.028 2.025  -1.244 H1  A1BRE 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 
A1BRE C   C1  SING N N 1  
A1BRE C1  C2  DOUB Y N 2  
A1BRE C2  C3  SING Y N 3  
A1BRE C3  C4  DOUB Y N 4  
A1BRE C4  C5  SING Y N 5  
A1BRE C5  N   SING N N 6  
A1BRE N   C6  SING N N 7  
A1BRE O   C6  DOUB N N 8  
A1BRE C6  N1  SING N N 9  
A1BRE N1  C7  SING N N 10 
A1BRE C7  C8  SING N N 11 
A1BRE C8  C9  SING N N 12 
A1BRE C9  C10 SING N N 13 
A1BRE C10 C11 SING N N 14 
A1BRE N2  C11 SING N N 15 
A1BRE C11 O1  DOUB N N 16 
A1BRE C12 C10 SING N N 17 
A1BRE N1  C12 SING N N 18 
A1BRE C13 C5  DOUB Y N 19 
A1BRE C1  C13 SING Y N 20 
A1BRE C4  H6  SING N N 21 
A1BRE C7  H9  SING N N 22 
A1BRE C7  H8  SING N N 23 
A1BRE C8  H10 SING N N 24 
A1BRE C8  H11 SING N N 25 
A1BRE C10 H   SING N N 26 
A1BRE C13 H18 SING N N 27 
A1BRE N2  H15 SING N N 28 
A1BRE N2  H14 SING N N 29 
A1BRE C9  H12 SING N N 30 
A1BRE C9  H13 SING N N 31 
A1BRE C12 H16 SING N N 32 
A1BRE C12 H17 SING N N 33 
A1BRE N   H7  SING N N 34 
A1BRE C3  H5  SING N N 35 
A1BRE C2  H4  SING N N 36 
A1BRE C   H2  SING N N 37 
A1BRE C   H3  SING N N 38 
A1BRE C   H1  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 
A1BRE SMILES           ACDLabs              14.52   "O=C(Nc1cc(C)ccc1)N1CCCC(C1)C(N)=O"                                                                                                    
A1BRE InChI            InChI                1.06    "InChI=1S/C14H19N3O2/c1-10-4-2-6-12(8-10)16-14(19)17-7-3-5-11(9-17)13(15)18/h2,4,6,8,11H,3,5,7,9H2,1H3,(H2,15,18)(H,16,19)/t11-/m0/s1" 
A1BRE InChIKey         InChI                1.06    PUSSAGYROFRULS-NSHDSACASA-N                                                                                                            
A1BRE SMILES_CANONICAL CACTVS               3.385   "Cc1cccc(NC(=O)N2CCC[C@@H](C2)C(N)=O)c1"                                                                                               
A1BRE SMILES           CACTVS               3.385   "Cc1cccc(NC(=O)N2CCC[CH](C2)C(N)=O)c1"                                                                                                 
A1BRE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                               
A1BRE SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)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 
A1BRE "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(3-methylphenyl)piperidine-1,3-dicarboxamide"     
A1BRE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(3-methylphenyl)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 
A1BRE "Create component" 2025-01-14 RCSB 
A1BRE "Initial release"  2025-02-26 RCSB 
# 
