data_A1BN6
# 
_chem_comp.id                                    A1BN6 
_chem_comp.name                                  "(3S)-1-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N3 O3" 
_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                        291.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BN6 
_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        7HXI 
_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 
A1BN6 N1  N1  N 0 1 N N N N N N 10.771 15.531 17.210 -4.519 2.492  0.359  N1  A1BN6 1  
A1BN6 C4  C1  C 0 1 N N N N N N 6.614  15.350 24.862 2.009  -0.824 2.416  C4  A1BN6 2  
A1BN6 C5  C2  C 0 1 N N N N N N 7.698  13.220 23.958 2.271  -0.546 -0.046 C5  A1BN6 3  
A1BN6 C6  C3  C 0 1 N N N N N N 8.849  13.984 23.352 0.928  -1.204 -0.234 C6  A1BN6 4  
A1BN6 C7  C4  C 0 1 N N N N N N 8.482  14.658 22.045 -0.139 -0.146 -0.340 C7  A1BN6 5  
A1BN6 C8  C5  C 0 1 N N N N N N 10.283 16.331 22.468 -1.806 -1.921 -0.599 C8  A1BN6 6  
A1BN6 C10 C6  C 0 1 N N N N N N 11.543 16.743 20.330 -4.063 -1.226 0.215  C10 A1BN6 7  
A1BN6 C13 C7  C 0 1 N N N N N N 9.102  16.262 20.299 -2.480 0.516  -0.618 C13 A1BN6 8  
A1BN6 O2  O1  O 0 1 N N N N N N 8.617  11.129 23.276 2.563  -0.260 -2.285 O2  A1BN6 9  
A1BN6 C14 C8  C 0 1 N N N N N N 7.718  11.781 23.851 3.009  -0.108 -1.159 C14 A1BN6 10 
A1BN6 N2  N2  N 0 1 N N N N N N 6.649  11.132 24.459 4.208  0.479  -0.984 N2  A1BN6 11 
A1BN6 C1  C9  C 0 1 N N N N N N 5.629  11.769 25.120 4.719  0.656  0.261  C1  A1BN6 12 
A1BN6 C   C10 C 0 1 N N N N N N 4.527  10.922 25.677 6.066  1.311  0.428  C   A1BN6 13 
A1BN6 C3  C11 C 0 1 N N N N N N 6.673  13.874 24.631 2.780  -0.364 1.206  C3  A1BN6 14 
A1BN6 C2  C12 C 0 1 N N N N N N 5.645  13.120 25.200 4.034  0.246  1.354  C2  A1BN6 15 
A1BN6 O   O2  O 0 1 N N N N N N 7.559  14.246 21.375 0.160  1.027  -0.270 O   A1BN6 16 
A1BN6 N   N3  N 0 1 N N N N N N 9.226  15.714 21.653 -1.427 -0.504 -0.513 N   A1BN6 17 
A1BN6 C11 C13 C 0 1 N N S N N N 10.417 16.039 19.548 -3.570 0.209  0.413  C11 A1BN6 18 
A1BN6 C12 C14 C 0 1 N N N N N N 10.371 16.452 18.087 -4.719 1.166  0.231  C12 A1BN6 19 
A1BN6 O1  O3  O 0 1 N N N N N N 9.948  17.566 17.753 -5.825 0.742  -0.032 O1  A1BN6 20 
A1BN6 C9  C15 C 0 1 N N N N N N 11.627 16.205 21.762 -2.904 -2.201 0.433  C9  A1BN6 21 
A1BN6 H18 H1  H 0 1 N N N N N N 10.737 15.726 16.230 -3.634 2.831  0.570  H18 A1BN6 22 
A1BN6 H17 H2  H 0 1 N N N N N N 11.105 14.645 17.532 -5.258 3.109  0.238  H17 A1BN6 23 
A1BN6 H7  H3  H 0 1 N N N N N N 7.470  15.833 24.369 2.285  -1.851 2.654  H7  A1BN6 24 
A1BN6 H6  H4  H 0 1 N N N N N N 5.678  15.749 24.445 2.244  -0.179 3.263  H6  A1BN6 25 
A1BN6 H8  H5  H 0 1 N N N N N N 6.650  15.554 25.942 0.941  -0.774 2.207  H8  A1BN6 26 
A1BN6 H9  H6  H 0 1 N N N N N N 9.174  14.755 24.066 0.941  -1.801 -1.146 H9  A1BN6 27 
A1BN6 H10 H7  H 0 1 N N N N N N 9.677  13.284 23.166 0.717  -1.849 0.619  H10 A1BN6 28 
A1BN6 H11 H8  H 0 1 N N N N N N 10.050 17.395 22.621 -2.180 -2.139 -1.599 H11 A1BN6 29 
A1BN6 H12 H9  H 0 1 N N N N N N 10.335 15.823 23.442 -0.938 -2.546 -0.388 H12 A1BN6 30 
A1BN6 H15 H10 H 0 1 N N N N N N 11.339 17.824 20.362 -4.856 -1.440 0.932  H15 A1BN6 31 
A1BN6 H16 H11 H 0 1 N N N N N N 12.502 16.565 19.821 -4.449 -1.341 -0.798 H16 A1BN6 32 
A1BN6 H19 H12 H 0 1 N N N N N N 8.888  17.339 20.356 -2.056 1.501  -0.419 H19 A1BN6 33 
A1BN6 H20 H13 H 0 1 N N N N N N 8.284  15.753 19.769 -2.907 0.498  -1.621 H20 A1BN6 34 
A1BN6 H1  H14 H 0 1 N N N N N N 6.622  10.134 24.411 4.713  0.779  -1.757 H1  A1BN6 35 
A1BN6 H4  H15 H 0 1 N N N N N N 4.746  9.861  25.485 6.845  0.549  0.408  H4  A1BN6 36 
A1BN6 H3  H16 H 0 1 N N N N N N 4.448  11.090 26.761 6.229  2.019  -0.385 H3  A1BN6 37 
A1BN6 H2  H17 H 0 1 N N N N N N 3.577  11.193 25.194 6.098  1.838  1.381  H2  A1BN6 38 
A1BN6 H5  H18 H 0 1 N N N N N N 4.843  13.627 25.716 4.451  0.392  2.339  H5  A1BN6 39 
A1BN6 H   H19 H 0 1 N N N N N N 10.629 14.960 19.577 -3.161 0.318  1.418  H   A1BN6 40 
A1BN6 H13 H20 H 0 1 N N N N N N 12.382 16.779 22.319 -3.261 -3.224 0.315  H13 A1BN6 41 
A1BN6 H14 H21 H 0 1 N N N N N N 11.921 15.145 21.732 -2.501 -2.069 1.437  H14 A1BN6 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 
A1BN6 C   C1  SING N N 1  
A1BN6 C1  C2  DOUB N N 2  
A1BN6 C2  C3  SING N N 3  
A1BN6 C4  C3  SING N N 4  
A1BN6 C3  C5  DOUB N N 5  
A1BN6 C6  C5  SING N N 6  
A1BN6 C7  C6  SING N N 7  
A1BN6 O   C7  DOUB N N 8  
A1BN6 N   C7  SING N N 9  
A1BN6 N   C8  SING N N 10 
A1BN6 C8  C9  SING N N 11 
A1BN6 C9  C10 SING N N 12 
A1BN6 C10 C11 SING N N 13 
A1BN6 C12 C11 SING N N 14 
A1BN6 N1  C12 SING N N 15 
A1BN6 O1  C12 DOUB N N 16 
A1BN6 C11 C13 SING N N 17 
A1BN6 C13 N   SING N N 18 
A1BN6 C5  C14 SING N N 19 
A1BN6 C14 O2  DOUB N N 20 
A1BN6 N2  C14 SING N N 21 
A1BN6 C1  N2  SING N N 22 
A1BN6 N1  H18 SING N N 23 
A1BN6 N1  H17 SING N N 24 
A1BN6 C4  H7  SING N N 25 
A1BN6 C4  H6  SING N N 26 
A1BN6 C4  H8  SING N N 27 
A1BN6 C6  H9  SING N N 28 
A1BN6 C6  H10 SING N N 29 
A1BN6 C8  H11 SING N N 30 
A1BN6 C8  H12 SING N N 31 
A1BN6 C10 H15 SING N N 32 
A1BN6 C10 H16 SING N N 33 
A1BN6 C13 H19 SING N N 34 
A1BN6 C13 H20 SING N N 35 
A1BN6 N2  H1  SING N N 36 
A1BN6 C   H4  SING N N 37 
A1BN6 C   H3  SING N N 38 
A1BN6 C   H2  SING N N 39 
A1BN6 C2  H5  SING N N 40 
A1BN6 C11 H   SING N N 41 
A1BN6 C9  H13 SING N N 42 
A1BN6 C9  H14 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 
A1BN6 SMILES           ACDLabs              14.52   "O=C(CC1=C(C)C=C(C)NC1=O)N1CCCC(C1)C(N)=O"                                                                                              
A1BN6 InChI            InChI                1.06    "InChI=1S/C15H21N3O3/c1-9-6-10(2)17-15(21)12(9)7-13(19)18-5-3-4-11(8-18)14(16)20/h6,11H,3-5,7-8H2,1-2H3,(H2,16,20)(H,17,21)/t11-/m0/s1" 
A1BN6 InChIKey         InChI                1.06    BAOPJNLBCKGSSV-NSHDSACASA-N                                                                                                             
A1BN6 SMILES_CANONICAL CACTVS               3.385   "CC1=CC(=C(CC(=O)N2CCC[C@@H](C2)C(N)=O)C(=O)N1)C"                                                                                       
A1BN6 SMILES           CACTVS               3.385   "CC1=CC(=C(CC(=O)N2CCC[CH](C2)C(N)=O)C(=O)N1)C"                                                                                         
A1BN6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1=CC(=C(C(=O)N1)CC(=O)N2CCC[C@@H](C2)C(=O)N)C"                                                                                       
A1BN6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1=CC(=C(C(=O)N1)CC(=O)N2CCCC(C2)C(=O)N)C"                                                                                            
# 
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 
A1BN6 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)acetyl]piperidine-3-carboxamide"             
A1BN6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(4,6-dimethyl-2-oxidanylidene-1~{H}-pyridin-3-yl)ethanoyl]piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BN6 "Create component" 2025-01-10 RCSB 
A1BN6 "Initial release"  2025-02-26 RCSB 
# 
