data_A1BF1
# 
_chem_comp.id                                    A1BF1 
_chem_comp.name                                  4-benzylpiperazine-2,6-dione 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        204.225 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BF1 
_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        7HO6 
_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 
A1BF1 N1  N1  N 0 1 N N N N N N -45.939 -4.566 -26.232 0.595  0.611  -0.230 N1  A1BF1 1  
A1BF1 C4  C1  C 0 1 Y N N N N N -44.805 -5.757 -28.139 -1.830 0.634  -0.369 C4  A1BF1 2  
A1BF1 C5  C2  C 0 1 Y N N N N N -45.274 -7.042 -28.356 -2.457 1.192  0.730  C5  A1BF1 3  
A1BF1 C6  C3  C 0 1 Y N N N N N -44.412 -8.051 -28.763 -3.625 0.634  1.217  C6  A1BF1 4  
A1BF1 C7  C4  C 0 1 Y N N N N N -43.077 -7.778 -28.964 -4.166 -0.481 0.604  C7  A1BF1 5  
A1BF1 C8  C5  C 0 1 Y N N N N N -42.599 -6.504 -28.757 -3.540 -1.038 -0.495 C8  A1BF1 6  
A1BF1 C10 C6  C 0 1 N N N N N N -47.282 -4.022 -25.957 1.840  1.331  -0.538 C10 A1BF1 7  
A1BF1 C1  C7  C 0 1 N N N N N N -45.137 -3.420 -24.156 1.898  -1.410 0.103  C1  A1BF1 8  
A1BF1 C11 C8  C 0 1 N N N N N N -47.524 -3.684 -24.524 2.989  0.664  0.171  C11 A1BF1 9  
A1BF1 C2  C9  C 0 1 N N N N N N -44.873 -3.763 -25.590 0.716  -0.805 -0.609 C2  A1BF1 10 
A1BF1 C3  C10 C 0 1 N N N N N N -45.742 -4.660 -27.694 -0.554 1.238  -0.896 C3  A1BF1 11 
A1BF1 C9  C11 C 0 1 Y N N N N N -43.462 -5.495 -28.358 -2.371 -0.481 -0.981 C9  A1BF1 12 
A1BF1 N2  N2  N 0 1 N N N N N N -46.450 -3.218 -23.803 2.955  -0.652 0.444  N2  A1BF1 13 
A1BF1 O1  O1  O 0 1 N N N N N N -44.228 -3.323 -23.349 1.895  -2.592 0.371  O1  A1BF1 14 
A1BF1 O2  O2  O 0 1 N N N N N N -48.636 -3.799 -24.043 3.954  1.319  0.500  O2  A1BF1 15 
A1BF1 H5  H2  H 0 1 N N N N N N -46.321 -7.261 -28.207 -2.034 2.063  1.209  H5  A1BF1 16 
A1BF1 H6  H3  H 0 1 N N N N N N -44.788 -9.051 -28.922 -4.114 1.069  2.076  H6  A1BF1 17 
A1BF1 H7  H4  H 0 1 N N N N N N -42.407 -8.562 -29.283 -5.078 -0.917 0.985  H7  A1BF1 18 
A1BF1 H8  H5  H 0 1 N N N N N N -41.551 -6.290 -28.906 -3.962 -1.909 -0.973 H8  A1BF1 19 
A1BF1 H11 H6  H 0 1 N N N N N N -47.412 -3.107 -26.554 2.016  1.311  -1.614 H11 A1BF1 20 
A1BF1 H10 H7  H 0 1 N N N N N N -48.027 -4.770 -26.265 1.756  2.365  -0.202 H10 A1BF1 21 
A1BF1 H1  H8  H 0 1 N N N N N N -44.762 -2.825 -26.154 -0.192 -1.336 -0.324 H1  A1BF1 22 
A1BF1 H2  H9  H 0 1 N N N N N N -43.934 -4.334 -25.640 0.862  -0.882 -1.686 H2  A1BF1 23 
A1BF1 H3  H10 H 0 1 N N N N N N -46.722 -4.838 -28.160 -0.550 2.310  -0.696 H3  A1BF1 24 
A1BF1 H4  H11 H 0 1 N N N N N N -45.337 -3.700 -28.047 -0.488 1.069  -1.970 H4  A1BF1 25 
A1BF1 H9  H12 H 0 1 N N N N N N -43.083 -4.494 -28.216 -1.882 -0.917 -1.840 H9  A1BF1 26 
A1BF1 H12 H13 H 0 1 N N N N N N -46.636 -2.699 -22.969 3.708  -1.064 0.896  H12 A1BF1 27 
# 
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 
A1BF1 O1  C1  DOUB N N 1  
A1BF1 C1  C2  SING N N 2  
A1BF1 C2  N1  SING N N 3  
A1BF1 N1  C3  SING N N 4  
A1BF1 C3  C4  SING N N 5  
A1BF1 C4  C5  DOUB Y N 6  
A1BF1 C5  C6  SING Y N 7  
A1BF1 C6  C7  DOUB Y N 8  
A1BF1 C7  C8  SING Y N 9  
A1BF1 C8  C9  DOUB Y N 10 
A1BF1 N1  C10 SING N N 11 
A1BF1 C10 C11 SING N N 12 
A1BF1 C11 O2  DOUB N N 13 
A1BF1 C11 N2  SING N N 14 
A1BF1 C1  N2  SING N N 15 
A1BF1 C4  C9  SING Y N 16 
A1BF1 C5  H5  SING N N 17 
A1BF1 C6  H6  SING N N 18 
A1BF1 C7  H7  SING N N 19 
A1BF1 C8  H8  SING N N 20 
A1BF1 C10 H11 SING N N 21 
A1BF1 C10 H10 SING N N 22 
A1BF1 C2  H1  SING N N 23 
A1BF1 C2  H2  SING N N 24 
A1BF1 C3  H3  SING N N 25 
A1BF1 C3  H4  SING N N 26 
A1BF1 C9  H9  SING N N 27 
A1BF1 N2  H12 SING N N 28 
# 
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 
A1BF1 SMILES           ACDLabs              14.52   "O=C1CN(Cc2ccccc2)CC(=O)N1"                                                              
A1BF1 InChI            InChI                1.06    "InChI=1S/C11H12N2O2/c14-10-7-13(8-11(15)12-10)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,14,15)" 
A1BF1 InChIKey         InChI                1.06    VURIYIYAKMLWMZ-UHFFFAOYSA-N                                                              
A1BF1 SMILES_CANONICAL CACTVS               3.385   "O=C1CN(CC(=O)N1)Cc2ccccc2"                                                              
A1BF1 SMILES           CACTVS               3.385   "O=C1CN(CC(=O)N1)Cc2ccccc2"                                                              
A1BF1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CN2CC(=O)NC(=O)C2"                                                            
A1BF1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CN2CC(=O)NC(=O)C2"                                                            
# 
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 
A1BF1 "SYSTEMATIC NAME" ACDLabs              14.52   4-benzylpiperazine-2,6-dione           
A1BF1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-(phenylmethyl)piperazine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BF1 "Create component" 2024-11-04 RCSB 
A1BF1 "Initial release"  2024-11-27 RCSB 
# 
