data_A1BO1
# 
_chem_comp.id                                    A1BO1 
_chem_comp.name                                  "(3S)-N~1~-[(2-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                     2025-01-10 
_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                        275.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BO1 
_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        7HVW 
_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 
A1BO1 N1  N1  N 0 1 N N N N N N 9.307  15.519 22.221 1.610  1.254  -0.371 N1  A1BO1 1  
A1BO1 C4  C1  C 0 1 Y N N N N N 9.425  10.345 22.985 -4.717 -0.687 -1.436 C4  A1BO1 2  
A1BO1 C5  C2  C 0 1 Y N N N N N 9.068  11.639 23.327 -3.768 0.310  -1.308 C5  A1BO1 3  
A1BO1 C6  C3  C 0 1 Y N N N N N 7.989  11.885 24.175 -3.070 0.451  -0.123 C6  A1BO1 4  
A1BO1 C7  C4  C 0 1 N N N N N N 7.556  13.294 24.536 -2.034 1.537  0.016  C7  A1BO1 5  
A1BO1 C8  C5  C 0 1 N N N N N N 8.352  14.642 22.675 0.390  1.757  -0.095 C8  A1BO1 6  
A1BO1 C10 C6  C 0 1 N N N N N N 11.794 15.272 22.122 3.854  1.550  0.539  C10 A1BO1 7  
A1BO1 C13 C7  C 0 1 N N N N N N 10.286 15.629 18.574 3.148  -2.168 -0.054 C13 A1BO1 8  
A1BO1 O1  O1  O 0 1 N N N N N N 9.910  16.757 18.232 4.265  -2.497 -0.391 O1  A1BO1 9  
A1BO1 N2  N2  N 0 1 N N N N N N 10.588 14.672 17.703 2.163  -3.087 0.004  N2  A1BO1 10 
A1BO1 C12 C8  C 0 1 N N S N N N 10.384 15.244 20.039 2.860  -0.731 0.299  C12 A1BO1 11 
A1BO1 C11 C9  C 0 1 N N N N N N 11.743 15.624 20.636 4.138  0.097  0.149  C11 A1BO1 12 
A1BO1 C9  C10 C 0 1 N N N N N N 10.589 15.845 22.879 2.790  2.128  -0.399 C9  A1BO1 13 
A1BO1 C14 C11 C 0 1 N N N N N N 9.258  15.929 20.813 1.785  -0.179 -0.642 C14 A1BO1 14 
A1BO1 O   O2  O 0 1 N N N N N N 7.492  14.172 21.931 0.271  2.924  0.226  O   A1BO1 15 
A1BO1 N   N3  N 0 1 N N N N N N 8.397  14.349 23.982 -0.699 0.966  -0.176 N   A1BO1 16 
A1BO1 C1  C12 C 0 1 Y N N N N N 7.275  10.799 24.701 -3.321 -0.404 0.933  C1  A1BO1 17 
A1BO1 C   C13 C 0 1 N N N N N N 6.161  10.981 25.698 -2.556 -0.254 2.223  C   A1BO1 18 
A1BO1 C3  C14 C 0 1 Y N N N N N 8.688  9.288  23.446 -4.973 -1.538 -0.378 C3  A1BO1 19 
A1BO1 C2  C15 C 0 1 Y N N N N N 7.632  9.511  24.301 -4.271 -1.401 0.805  C2  A1BO1 20 
A1BO1 H6  H1  H 0 1 N N N N N N 10.285 10.170 22.355 -5.263 -0.797 -2.362 H6  A1BO1 21 
A1BO1 H7  H2  H 0 1 N N N N N N 9.634  12.469 22.931 -3.571 0.978  -2.134 H7  A1BO1 22 
A1BO1 H9  H3  H 0 1 N N N N N N 6.531  13.443 24.166 -2.212 2.307  -0.734 H9  A1BO1 23 
A1BO1 H8  H4  H 0 1 N N N N N N 7.568  13.386 25.632 -2.102 1.977  1.011  H8  A1BO1 24 
A1BO1 H13 H5  H 0 1 N N N N N N 12.717 15.685 22.555 3.492  1.587  1.567  H13 A1BO1 25 
A1BO1 H14 H6  H 0 1 N N N N N N 11.796 14.177 22.230 4.771  2.134  0.456  H14 A1BO1 26 
A1BO1 H18 H7  H 0 1 N N N N N N 10.516 14.848 16.721 2.349  -4.011 -0.223 H18 A1BO1 27 
A1BO1 H17 H8  H 0 1 N N N N N N 10.888 13.775 18.029 1.270  -2.823 0.274  H17 A1BO1 28 
A1BO1 H   H9  H 0 1 N N N N N N 10.257 14.155 20.126 2.507  -0.674 1.329  H   A1BO1 29 
A1BO1 H15 H10 H 0 1 N N N N N N 11.901 16.706 20.515 4.476  0.059  -0.886 H15 A1BO1 30 
A1BO1 H16 H11 H 0 1 N N N N N N 12.536 15.076 20.107 4.912  -0.309 0.800  H16 A1BO1 31 
A1BO1 H11 H12 H 0 1 N N N N N N 10.692 16.939 22.931 3.185  2.176  -1.414 H11 A1BO1 32 
A1BO1 H12 H13 H 0 1 N N N N N N 10.580 15.428 23.897 2.513  3.128  -0.065 H12 A1BO1 33 
A1BO1 H19 H14 H 0 1 N N N N N N 9.379  17.020 20.745 0.844  -0.701 -0.469 H19 A1BO1 34 
A1BO1 H20 H15 H 0 1 N N N N N N 8.289  15.640 20.381 2.098  -0.319 -1.677 H20 A1BO1 35 
A1BO1 H10 H16 H 0 1 N N N N N N 9.013  14.858 24.583 -0.598 0.020  -0.361 H10 A1BO1 36 
A1BO1 H2  H17 H 0 1 N N N N N N 6.574  10.964 26.717 -1.650 -0.860 2.180  H2  A1BO1 37 
A1BO1 H1  H18 H 0 1 N N N N N N 5.664  11.946 25.520 -2.287 0.792  2.366  H1  A1BO1 38 
A1BO1 H3  H19 H 0 1 N N N N N N 5.431  10.166 25.585 -3.177 -0.587 3.055  H3  A1BO1 39 
A1BO1 H5  H20 H 0 1 N N N N N N 8.934  8.282  23.140 -5.714 -2.317 -0.478 H5  A1BO1 40 
A1BO1 H4  H21 H 0 1 N N N N N N 7.066  8.669  24.671 -4.467 -2.069 1.630  H4  A1BO1 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 
A1BO1 C   C1  SING N N 1  
A1BO1 C1  C2  DOUB Y N 2  
A1BO1 C2  C3  SING Y N 3  
A1BO1 C3  C4  DOUB Y N 4  
A1BO1 C4  C5  SING Y N 5  
A1BO1 C5  C6  DOUB Y N 6  
A1BO1 C1  C6  SING Y N 7  
A1BO1 C6  C7  SING N N 8  
A1BO1 C7  N   SING N N 9  
A1BO1 N   C8  SING N N 10 
A1BO1 O   C8  DOUB N N 11 
A1BO1 C8  N1  SING N N 12 
A1BO1 N1  C9  SING N N 13 
A1BO1 C9  C10 SING N N 14 
A1BO1 C10 C11 SING N N 15 
A1BO1 C11 C12 SING N N 16 
A1BO1 C12 C13 SING N N 17 
A1BO1 N2  C13 SING N N 18 
A1BO1 C13 O1  DOUB N N 19 
A1BO1 C14 C12 SING N N 20 
A1BO1 N1  C14 SING N N 21 
A1BO1 C4  H6  SING N N 22 
A1BO1 C5  H7  SING N N 23 
A1BO1 C7  H9  SING N N 24 
A1BO1 C7  H8  SING N N 25 
A1BO1 C10 H13 SING N N 26 
A1BO1 C10 H14 SING N N 27 
A1BO1 N2  H18 SING N N 28 
A1BO1 N2  H17 SING N N 29 
A1BO1 C12 H   SING N N 30 
A1BO1 C11 H15 SING N N 31 
A1BO1 C11 H16 SING N N 32 
A1BO1 C9  H11 SING N N 33 
A1BO1 C9  H12 SING N N 34 
A1BO1 C14 H19 SING N N 35 
A1BO1 C14 H20 SING N N 36 
A1BO1 N   H10 SING N N 37 
A1BO1 C   H2  SING N N 38 
A1BO1 C   H1  SING N N 39 
A1BO1 C   H3  SING N N 40 
A1BO1 C3  H5  SING N N 41 
A1BO1 C2  H4  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 
A1BO1 SMILES           ACDLabs              14.52   "O=C(NCc1ccccc1C)N1CCCC(C1)C(N)=O"                                                                                                       
A1BO1 InChI            InChI                1.06    "InChI=1S/C15H21N3O2/c1-11-5-2-3-6-12(11)9-17-15(20)18-8-4-7-13(10-18)14(16)19/h2-3,5-6,13H,4,7-10H2,1H3,(H2,16,19)(H,17,20)/t13-/m0/s1" 
A1BO1 InChIKey         InChI                1.06    XDPSLKIUHCZBTI-ZDUSSCGKSA-N                                                                                                              
A1BO1 SMILES_CANONICAL CACTVS               3.385   "Cc1ccccc1CNC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                  
A1BO1 SMILES           CACTVS               3.385   "Cc1ccccc1CNC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                    
A1BO1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1CNC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                  
A1BO1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1CNC(=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 
A1BO1 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[(2-methylphenyl)methyl]piperidine-1,3-dicarboxamide"     
A1BO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-[(2-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 
A1BO1 "Create component" 2025-01-10 RCSB 
A1BO1 "Initial release"  2025-02-26 RCSB 
# 
