data_A1BFA
# 
_chem_comp.id                                    A1BFA 
_chem_comp.name                                  4-acetylpiperazine-1-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N3 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                        171.197 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFA 
_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        7HLO 
_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 
A1BFA N1  N1  N 0 1 N N N N N N -36.553 7.745 -21.323 -1.342 0.066  0.315  N1  A1BFA 1  
A1BFA N3  N2  N 0 1 N N N N N N -35.844 4.788 -17.632 3.305  1.074  0.169  N3  A1BFA 2  
A1BFA C4  C1  C 0 1 N N N N N N -34.499 6.981 -20.236 0.547  -1.300 -0.408 C4  A1BFA 3  
A1BFA C5  C2  C 0 1 N N N N N N -36.495 5.592 -20.195 0.628  1.225  -0.539 C5  A1BFA 4  
A1BFA C6  C3  C 0 1 N N N N N N -37.339 6.803 -20.530 -0.571 1.314  0.413  C6  A1BFA 5  
A1BFA C7  C4  C 0 1 N N N N N N -34.928 5.473 -18.308 2.632  -0.079 -0.014 C7  A1BFA 6  
A1BFA C1  C5  C 0 1 N N N N N N -35.870 8.726 -23.463 -3.410 -1.197 -0.181 C1  A1BFA 7  
A1BFA C2  C6  C 0 1 N N N N N N -36.903 8.096 -22.577 -2.655 0.093  0.014  C2  A1BFA 8  
A1BFA C3  C7  C 0 1 N N N N N N -35.350 8.179 -20.611 -0.653 -1.212 0.544  C3  A1BFA 9  
A1BFA N2  N3  N 0 1 N N N N N N -35.288 6.004 -19.490 1.317  -0.052 -0.310 N2  A1BFA 10 
A1BFA O1  O1  O 0 1 N N N N N N -38.038 7.884 -22.996 -3.230 1.155  -0.100 O1  A1BFA 11 
A1BFA O2  O2  O 0 1 N N N N N N -33.795 5.616 -17.877 3.210  -1.144 0.088  O2  A1BFA 12 
A1BFA H13 H1  H 0 1 N N N N N N -35.611 4.377 -16.751 4.265  1.058  0.305  H13 A1BFA 13 
A1BFA H12 H2  H 0 1 N N N N N N -36.766 4.684 -18.005 2.829  1.919  0.164  H12 A1BFA 14 
A1BFA H6  H3  H 0 1 N N N N N N -34.113 6.510 -21.152 1.177  -2.143 -0.124 H6  A1BFA 15 
A1BFA H7  H4  H 0 1 N N N N N N -33.656 7.317 -19.613 0.195  -1.434 -1.431 H7  A1BFA 16 
A1BFA H8  H5  H 0 1 N N N N N N -36.215 5.075 -21.125 0.280  1.273  -1.571 H8  A1BFA 17 
A1BFA H9  H6  H 0 1 N N N N N N -37.075 4.910 -19.556 1.311  2.052  -0.345 H9  A1BFA 18 
A1BFA H10 H7  H 0 1 N N N N N N -38.221 6.486 -21.106 -1.202 2.156  0.129  H10 A1BFA 19 
A1BFA H11 H8  H 0 1 N N N N N N -37.665 7.291 -19.599 -0.218 1.446  1.435  H11 A1BFA 20 
A1BFA H3  H9  H 0 1 N N N N N N -36.308 8.929 -24.451 -3.279 -1.543 -1.206 H3  A1BFA 21 
A1BFA H1  H10 H 0 1 N N N N N N -35.527 9.670 -23.013 -3.027 -1.950 0.509  H1  A1BFA 22 
A1BFA H2  H11 H 0 1 N N N N N N -35.016 8.042 -23.574 -4.469 -1.031 0.014  H2  A1BFA 23 
A1BFA H4  H12 H 0 1 N N N N N N -34.767 8.850 -21.259 -0.305 -1.259 1.576  H4  A1BFA 24 
A1BFA H5  H13 H 0 1 N N N N N N -35.643 8.716 -19.697 -1.337 -2.037 0.348  H5  A1BFA 25 
# 
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 
A1BFA C1 C2  SING N N 1  
A1BFA C2 O1  DOUB N N 2  
A1BFA C2 N1  SING N N 3  
A1BFA N1 C3  SING N N 4  
A1BFA C3 C4  SING N N 5  
A1BFA C4 N2  SING N N 6  
A1BFA N2 C5  SING N N 7  
A1BFA C5 C6  SING N N 8  
A1BFA N2 C7  SING N N 9  
A1BFA C7 O2  DOUB N N 10 
A1BFA C7 N3  SING N N 11 
A1BFA N1 C6  SING N N 12 
A1BFA N3 H13 SING N N 13 
A1BFA N3 H12 SING N N 14 
A1BFA C4 H6  SING N N 15 
A1BFA C4 H7  SING N N 16 
A1BFA C5 H8  SING N N 17 
A1BFA C5 H9  SING N N 18 
A1BFA C6 H10 SING N N 19 
A1BFA C6 H11 SING N N 20 
A1BFA C1 H3  SING N N 21 
A1BFA C1 H1  SING N N 22 
A1BFA C1 H2  SING N N 23 
A1BFA C3 H4  SING N N 24 
A1BFA C3 H5  SING N N 25 
# 
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 
A1BFA SMILES           ACDLabs              14.52   "O=C(N)N1CCN(CC1)C(C)=O"                                                
A1BFA InChI            InChI                1.06    "InChI=1S/C7H13N3O2/c1-6(11)9-2-4-10(5-3-9)7(8)12/h2-5H2,1H3,(H2,8,12)" 
A1BFA InChIKey         InChI                1.06    DBVCCTKTVHHAAW-UHFFFAOYSA-N                                             
A1BFA SMILES_CANONICAL CACTVS               3.385   "CC(=O)N1CCN(CC1)C(N)=O"                                                
A1BFA SMILES           CACTVS               3.385   "CC(=O)N1CCN(CC1)C(N)=O"                                                
A1BFA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1CCN(CC1)C(=O)N"                                                
A1BFA SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1CCN(CC1)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 
A1BFA "SYSTEMATIC NAME" ACDLabs              14.52   4-acetylpiperazine-1-carboxamide   
A1BFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 4-ethanoylpiperazine-1-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 
A1BFA "Create component" 2024-11-04 RCSB 
A1BFA "Initial release"  2024-11-27 RCSB 
# 
