data_A1BRZ
# 
_chem_comp.id                                    A1BRZ 
_chem_comp.name                                  "(3S)-1-[(2-methylpyridin-3-yl)acetyl]piperidine-3-carboxamide" 
_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                     A1BRZ 
_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        7HY3 
_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 
A1BRZ N1  N1  N 0 1 N N N N N N 10.679 13.450 22.602 0.913  -0.566 0.563  N1  A1BRZ 1  
A1BRZ C4  C1  C 0 1 Y N N N N N 8.514  11.060 25.820 -3.574 -0.254 1.344  C4  A1BRZ 2  
A1BRZ C5  C2  C 0 1 Y N N N N N 9.461  10.706 24.863 -2.794 -0.408 0.209  C5  A1BRZ 3  
A1BRZ C6  C3  C 0 1 N N N N N N 10.433 11.737 24.323 -1.477 -1.137 0.281  C6  A1BRZ 4  
A1BRZ C7  C4  C 0 1 N N N N N N 9.954  12.400 23.040 -0.362 -0.141 0.470  C7  A1BRZ 5  
A1BRZ C8  C5  C 0 1 N N N N N N 11.786 14.080 23.338 1.233  -1.998 0.480  C8  A1BRZ 6  
A1BRZ C10 C6  C 0 1 N N N N N N 12.896 14.542 21.116 3.492  -1.308 -0.332 C10 A1BRZ 7  
A1BRZ C13 C7  C 0 1 N N N N N N 10.451 14.012 21.267 2.012  0.393  0.742  C13 A1BRZ 8  
A1BRZ O1  O1  O 0 1 N N N N N N 11.024 15.524 18.808 5.344  0.549  0.066  O1  A1BRZ 9  
A1BRZ C12 C8  C 0 1 N N N N N N 11.516 14.411 19.000 4.250  1.043  -0.110 C12 A1BRZ 10 
A1BRZ N2  N2  N 0 1 N N N N N N 11.899 13.622 18.011 4.104  2.382  -0.086 N2  A1BRZ 11 
A1BRZ C11 C9  C 0 1 N N S N N N 11.711 13.869 20.407 3.055  0.158  -0.355 C11 A1BRZ 12 
A1BRZ C9  C10 C 0 1 N N N N N N 13.085 14.003 22.537 2.285  -2.206 -0.614 C9  A1BRZ 13 
A1BRZ O   O2  O 0 1 N N N N N N 8.985  11.984 22.420 -0.613 1.044  0.540  O   A1BRZ 14 
A1BRZ C1  C11 C 0 1 Y N N N N N 9.478  9.354  24.430 -3.241 0.114  -0.991 C1  A1BRZ 15 
A1BRZ C   C12 C 0 1 N N N N N N 10.458 8.863  23.405 -2.401 -0.047 -2.232 C   A1BRZ 16 
A1BRZ C3  C13 C 0 1 Y N N N N N 7.628  10.115 26.302 -4.782 0.418  1.230  C3  A1BRZ 17 
A1BRZ C2  C14 C 0 1 Y N N N N N 7.715  8.829  25.820 -5.165 0.908  -0.004 C2  A1BRZ 18 
A1BRZ N   N3  N 0 1 Y N N N N N 8.619  8.440  24.908 -4.392 0.752  -1.062 N   A1BRZ 19 
A1BRZ H6  H1  H 0 1 N N N N N N 8.472  12.075 26.187 -3.251 -0.652 2.295  H6  A1BRZ 20 
A1BRZ H7  H2  H 0 1 N N N N N N 10.576 12.516 25.086 -1.491 -1.831 1.121  H7  A1BRZ 21 
A1BRZ H8  H3  H 0 1 N N N N N N 11.393 11.240 24.122 -1.316 -1.690 -0.645 H8  A1BRZ 22 
A1BRZ H10 H4  H 0 1 N N N N N N 11.540 15.136 23.525 1.627  -2.340 1.436  H10 A1BRZ 23 
A1BRZ H9  H5  H 0 1 N N N N N N 11.923 13.560 24.298 0.332  -2.559 0.232  H9  A1BRZ 24 
A1BRZ H13 H6  H 0 1 N N N N N N 12.713 15.625 21.167 4.253  -1.472 -1.095 H13 A1BRZ 25 
A1BRZ H14 H7  H 0 1 N N N N N N 13.812 14.352 20.538 3.903  -1.550 0.648  H14 A1BRZ 26 
A1BRZ H17 H8  H 0 1 N N N N N N 10.195 15.078 21.361 1.625  1.410  0.666  H17 A1BRZ 27 
A1BRZ H18 H9  H 0 1 N N N N N N 9.620  13.476 20.785 2.470  0.246  1.720  H18 A1BRZ 28 
A1BRZ H16 H10 H 0 1 N N N N N N 11.794 13.922 17.063 4.873  2.952  0.072  H16 A1BRZ 29 
A1BRZ H15 H11 H 0 1 N N N N N N 12.294 12.725 18.211 3.229  2.777  -0.226 H15 A1BRZ 30 
A1BRZ H   H12 H 0 1 N N N N N N 11.939 12.796 20.325 2.621  0.394  -1.327 H   A1BRZ 31 
A1BRZ H11 H13 H 0 1 N N N N N N 13.856 14.599 23.047 2.601  -3.249 -0.621 H11 A1BRZ 32 
A1BRZ H12 H14 H 0 1 N N N N N N 13.410 12.954 22.482 1.858  -1.948 -1.583 H12 A1BRZ 33 
A1BRZ H2  H15 H 0 1 N N N N N N 10.290 7.792  23.220 -1.721 0.800  -2.323 H2  A1BRZ 34 
A1BRZ H3  H16 H 0 1 N N N N N N 10.320 9.423  22.468 -1.825 -0.970 -2.163 H3  A1BRZ 35 
A1BRZ H1  H17 H 0 1 N N N N N N 11.483 9.014  23.775 -3.050 -0.088 -3.107 H1  A1BRZ 36 
A1BRZ H5  H18 H 0 1 N N N N N N 6.885  10.380 27.040 -5.415 0.556  2.093  H5  A1BRZ 37 
A1BRZ H4  H19 H 0 1 N N N N N N 7.019  8.094  26.196 -6.104 1.433  -0.102 H4  A1BRZ 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 
A1BRZ C   C1  SING N N 1  
A1BRZ C1  N   DOUB Y N 2  
A1BRZ N   C2  SING Y N 3  
A1BRZ C2  C3  DOUB Y N 4  
A1BRZ C3  C4  SING Y N 5  
A1BRZ C4  C5  DOUB Y N 6  
A1BRZ C1  C5  SING Y N 7  
A1BRZ C5  C6  SING N N 8  
A1BRZ C6  C7  SING N N 9  
A1BRZ O   C7  DOUB N N 10 
A1BRZ C7  N1  SING N N 11 
A1BRZ N1  C8  SING N N 12 
A1BRZ C8  C9  SING N N 13 
A1BRZ C9  C10 SING N N 14 
A1BRZ C10 C11 SING N N 15 
A1BRZ C11 C12 SING N N 16 
A1BRZ N2  C12 SING N N 17 
A1BRZ C12 O1  DOUB N N 18 
A1BRZ C13 C11 SING N N 19 
A1BRZ N1  C13 SING N N 20 
A1BRZ C4  H6  SING N N 21 
A1BRZ C6  H7  SING N N 22 
A1BRZ C6  H8  SING N N 23 
A1BRZ C8  H10 SING N N 24 
A1BRZ C8  H9  SING N N 25 
A1BRZ C10 H13 SING N N 26 
A1BRZ C10 H14 SING N N 27 
A1BRZ C13 H17 SING N N 28 
A1BRZ C13 H18 SING N N 29 
A1BRZ N2  H16 SING N N 30 
A1BRZ N2  H15 SING N N 31 
A1BRZ C11 H   SING N N 32 
A1BRZ C9  H11 SING N N 33 
A1BRZ C9  H12 SING N N 34 
A1BRZ C   H2  SING N N 35 
A1BRZ C   H3  SING N N 36 
A1BRZ C   H1  SING N N 37 
A1BRZ C3  H5  SING N N 38 
A1BRZ C2  H4  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 
A1BRZ SMILES           ACDLabs              14.52   "O=C(Cc1cccnc1C)N1CCCC(C1)C(N)=O"                                                                                           
A1BRZ InChI            InChI                1.06    "InChI=1S/C14H19N3O2/c1-10-11(4-2-6-16-10)8-13(18)17-7-3-5-12(9-17)14(15)19/h2,4,6,12H,3,5,7-9H2,1H3,(H2,15,19)/t12-/m0/s1" 
A1BRZ InChIKey         InChI                1.06    JMAAQTAWUKUKJY-LBPRGKRZSA-N                                                                                                 
A1BRZ SMILES_CANONICAL CACTVS               3.385   "Cc1ncccc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                      
A1BRZ SMILES           CACTVS               3.385   "Cc1ncccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                        
A1BRZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cccn1)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                    
A1BRZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cccn1)CC(=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 
A1BRZ "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methylpyridin-3-yl)acetyl]piperidine-3-carboxamide"        
A1BRZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methylpyridin-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 
A1BRZ "Create component" 2025-01-14 RCSB 
A1BRZ "Initial release"  2025-02-26 RCSB 
# 
