data_A1CBJ
# 
_chem_comp.id                                    A1CBJ 
_chem_comp.name                                  "1-(propan-2-yl)-4-[(pyridin-2-yl)methyl]piperazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H21 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-07 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        219.326 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CBJ 
_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        9OIN 
_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 
A1CBJ C01  C1  C 0 1 N N N N N N -5.421 -78.625 5.657  -4.175 1.940  0.062  C01  A1CBJ 1  
A1CBJ C02  C2  C 0 1 N N N N N N -4.698 -79.789 4.903  -3.850 0.526  0.549  C02  A1CBJ 2  
A1CBJ C03  C3  C 0 1 N N N N N N -3.370 -79.331 4.211  -5.000 -0.415 0.184  C03  A1CBJ 3  
A1CBJ C05  C4  C 0 1 N N N N N N -5.317 -80.280 2.772  -2.270 -1.298 0.353  C05  A1CBJ 4  
A1CBJ C06  C5  C 0 1 N N N N N N -6.259 -81.077 1.837  -1.023 -1.777 -0.396 C06  A1CBJ 5  
A1CBJ C07  C6  C 0 1 N N N N N N -6.800 -80.649 4.548  -1.505 0.991  0.162  C07  A1CBJ 6  
A1CBJ C08  C7  C 0 1 N N N N N N -7.737 -81.380 3.540  -0.259 0.512  -0.586 C08  A1CBJ 7  
A1CBJ C10  C8  C 0 1 N N N N N N -8.375 -81.648 1.434  1.322  -1.312 -0.782 C10  A1CBJ 8  
A1CBJ C11  C9  C 0 1 Y N N N N N -8.564 -80.943 0.041  2.482  -0.477 -0.304 C11  A1CBJ 9  
A1CBJ C13  C10 C 0 1 Y N N N N N -8.193 -80.934 -2.257 3.758  1.428  -0.520 C13  A1CBJ 10 
A1CBJ C14  C11 C 0 1 Y N N N N N -8.879 -79.728 -2.405 4.568  1.053  0.535  C14  A1CBJ 11 
A1CBJ C15  C12 C 0 1 Y N N N N N -9.438 -79.104 -1.293 4.316  -0.145 1.188  C15  A1CBJ 12 
A1CBJ C16  C13 C 0 1 Y N N N N N -9.260 -79.728 -0.060 3.251  -0.920 0.756  C16  A1CBJ 13 
A1CBJ N04  N1  N 0 1 N N N N N N -5.487 -80.521 4.131  -2.614 0.060  -0.092 N04  A1CBJ 14 
A1CBJ N09  N2  N 0 1 N N N N N N -7.574 -80.984 2.230  0.085  -0.846 -0.141 N09  A1CBJ 15 
A1CBJ N12  N3  N 0 1 Y N N N N N -8.062 -81.498 -1.048 2.754  0.665  -0.904 N12  A1CBJ 16 
A1CBJ H012 H1  H 0 0 N N N N N N -6.343 -79.005 6.121  -5.093 2.286  0.537  H012 A1CBJ 17 
A1CBJ H013 H2  H 0 0 N N N N N N -4.756 -78.225 6.437  -3.356 2.611  0.321  H013 A1CBJ 18 
A1CBJ H011 H3  H 0 0 N N N N N N -5.672 -77.826 4.944  -4.308 1.930  -1.020 H011 A1CBJ 19 
A1CBJ H021 H4  H 0 0 N N N N N N -4.356 -80.452 5.712  -3.717 0.536  1.630  H021 A1CBJ 20 
A1CBJ H031 H5  H 0 0 N N N N N N -2.908 -80.188 3.699  -5.918 -0.069 0.660  H031 A1CBJ 21 
A1CBJ H033 H6  H 0 0 N N N N N N -3.592 -78.542 3.477  -5.133 -0.425 -0.897 H033 A1CBJ 22 
A1CBJ H032 H7  H 0 0 N N N N N N -2.677 -78.941 4.971  -4.768 -1.423 0.531  H032 A1CBJ 23 
A1CBJ H051 H8  H 0 0 N N N N N N -4.280 -80.536 2.508  -3.101 -1.971 0.142  H051 A1CBJ 24 
A1CBJ H052 H9  H 0 0 N N N N N N -5.487 -79.208 2.593  -2.070 -1.290 1.424  H052 A1CBJ 25 
A1CBJ H062 H10 H 0 0 N N N N N N -6.165 -80.680 0.815  -0.749 -2.772 -0.046 H062 A1CBJ 26 
A1CBJ H061 H11 H 0 0 N N N N N N -5.959 -82.135 1.848  -1.231 -1.811 -1.465 H061 A1CBJ 27 
A1CBJ H071 H12 H 0 0 N N N N N N -6.806 -81.214 5.492  -1.297 1.025  1.231  H071 A1CBJ 28 
A1CBJ H072 H13 H 0 0 N N N N N N -7.204 -79.641 4.721  -1.779 1.986  -0.187 H072 A1CBJ 29 
A1CBJ H081 H14 H 0 0 N N N N N N -7.536 -82.460 3.602  -0.458 0.504  -1.658 H081 A1CBJ 30 
A1CBJ H082 H15 H 0 0 N N N N N N -8.779 -81.184 3.833  0.572  1.185  -0.376 H082 A1CBJ 31 
A1CBJ H101 H16 H 0 0 N N N N N N -7.954 -82.651 1.267  1.229  -1.218 -1.864 H101 A1CBJ 32 
A1CBJ H102 H17 H 0 0 N N N N N N -9.358 -81.739 1.919  1.495  -2.357 -0.522 H102 A1CBJ 33 
A1CBJ H131 H18 H 0 0 N N N N N N -7.764 -81.417 -3.123 3.950  2.357  -1.036 H131 A1CBJ 34 
A1CBJ H141 H19 H 0 0 N N N N N N -8.976 -79.279 -3.382 5.390  1.682  0.845  H141 A1CBJ 35 
A1CBJ H151 H20 H 0 0 N N N N N N -9.985 -78.177 -1.382 4.932  -0.463 2.016  H151 A1CBJ 36 
A1CBJ H161 H21 H 0 0 N N N N N N -9.663 -79.270 0.831  3.026  -1.858 1.241  H161 A1CBJ 37 
# 
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 
A1CBJ C02 C01  SING N N 1  
A1CBJ C03 C02  SING N N 2  
A1CBJ N04 C02  SING N N 3  
A1CBJ C06 C05  SING N N 4  
A1CBJ C05 N04  SING N N 5  
A1CBJ C07 N04  SING N N 6  
A1CBJ C08 C07  SING N N 7  
A1CBJ N09 C08  SING N N 8  
A1CBJ C10 N09  SING N N 9  
A1CBJ C11 C10  SING N N 10 
A1CBJ N12 C11  DOUB Y N 11 
A1CBJ C13 N12  SING Y N 12 
A1CBJ C14 C13  DOUB Y N 13 
A1CBJ C15 C14  SING Y N 14 
A1CBJ C16 C15  DOUB Y N 15 
A1CBJ C06 N09  SING N N 16 
A1CBJ C11 C16  SING Y N 17 
A1CBJ C01 H012 SING N N 18 
A1CBJ C01 H013 SING N N 19 
A1CBJ C01 H011 SING N N 20 
A1CBJ C02 H021 SING N N 21 
A1CBJ C03 H031 SING N N 22 
A1CBJ C03 H033 SING N N 23 
A1CBJ C03 H032 SING N N 24 
A1CBJ C05 H051 SING N N 25 
A1CBJ C05 H052 SING N N 26 
A1CBJ C06 H062 SING N N 27 
A1CBJ C06 H061 SING N N 28 
A1CBJ C07 H071 SING N N 29 
A1CBJ C07 H072 SING N N 30 
A1CBJ C08 H081 SING N N 31 
A1CBJ C08 H082 SING N N 32 
A1CBJ C10 H101 SING N N 33 
A1CBJ C10 H102 SING N N 34 
A1CBJ C13 H131 SING N N 35 
A1CBJ C14 H141 SING N N 36 
A1CBJ C15 H151 SING N N 37 
A1CBJ C16 H161 SING N N 38 
# 
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 
A1CBJ SMILES           ACDLabs              14.52   "CC(C)N1CCN(Cc2ccccn2)CC1"                                                              
A1CBJ InChI            InChI                1.06    "InChI=1S/C13H21N3/c1-12(2)16-9-7-15(8-10-16)11-13-5-3-4-6-14-13/h3-6,12H,7-11H2,1-2H3" 
A1CBJ InChIKey         InChI                1.06    LLHCLZMIMOEPFZ-UHFFFAOYSA-N                                                             
A1CBJ SMILES_CANONICAL CACTVS               3.385   "CC(C)N1CCN(CC1)Cc2ccccn2"                                                              
A1CBJ SMILES           CACTVS               3.385   "CC(C)N1CCN(CC1)Cc2ccccn2"                                                              
A1CBJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)N1CCN(CC1)Cc2ccccn2"                                                              
A1CBJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)N1CCN(CC1)Cc2ccccn2"                                                              
# 
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 
A1CBJ "SYSTEMATIC NAME" ACDLabs              14.52   "1-(propan-2-yl)-4-[(pyridin-2-yl)methyl]piperazine" 
A1CBJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-propan-2-yl-4-(pyridin-2-ylmethyl)piperazine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CBJ "Create component" 2025-05-07 RCSB 
A1CBJ "Initial release"  2025-07-09 RCSB 
# 
