data_A1AKB
# 
_chem_comp.id                                    A1AKB 
_chem_comp.name                                  N,N-dimethylpiperazine-1-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        157.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AKB 
_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        7H2Q 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AKB N1  N1  N 0 1 N N N N N N -6.461  5.587 -18.300 0.251  0.196  -0.250 N1  A1AKB 1  
A1AKB C4  C1  C 0 1 N N N N N N -4.433  4.774 -19.459 2.520  1.025  0.076  C4  A1AKB 2  
A1AKB C5  C2  C 0 1 N N N N N N -4.997  7.126 -19.566 1.976  -1.254 0.680  C5  A1AKB 3  
A1AKB C6  C3  C 0 1 N N N N N N -6.400  6.838 -19.070 0.668  -1.208 -0.116 C6  A1AKB 4  
A1AKB O   O1  O 0 1 N N N N N N -6.813  6.270 -16.191 -1.199 1.711  0.482  O   A1AKB 5  
A1AKB C2  C4  C 0 1 N N N N N N -7.161  5.583 -17.134 -0.998 0.581  0.079  C2  A1AKB 6  
A1AKB N   N2  N 0 1 N N N N N N -8.277  4.801 -17.055 -2.023 -0.286 -0.037 N   A1AKB 7  
A1AKB C1  C5  C 0 1 N N N N N N -9.158  4.356 -18.136 -3.402 0.186  0.114  C1  A1AKB 8  
A1AKB C   C6  C 0 1 N N N N N N -8.715  4.410 -15.720 -1.759 -1.700 -0.315 C   A1AKB 9  
A1AKB N2  N3  N 0 1 N N N N N N -4.484  5.971 -20.314 2.962  -0.375 0.046  N2  A1AKB 10 
A1AKB C3  C7  C 0 1 N N N N N N -5.823  4.434 -18.952 1.235  1.170  -0.746 C3  A1AKB 11 
A1AKB H9  H1  H 0 1 N N N N N N -3.771  4.967 -18.602 2.332  1.325  1.107  H9  A1AKB 12 
A1AKB H8  H2  H 0 1 N N N N N N -4.041  3.927 -20.042 3.296  1.661  -0.352 H8  A1AKB 13 
A1AKB H12 H3  H 0 1 N N N N N N -4.340  7.325 -18.706 1.793  -0.920 1.701  H12 A1AKB 14 
A1AKB H11 H4  H 0 1 N N N N N N -5.017  8.007 -20.224 2.358  -2.275 0.695  H11 A1AKB 15 
A1AKB H14 H5  H 0 1 N N N N N N -6.728  7.668 -18.427 -0.102 -1.770 0.412  H14 A1AKB 16 
A1AKB H13 H6  H 0 1 N N N N N N -7.074  6.757 -19.936 0.826  -1.639 -1.105 H13 A1AKB 17 
A1AKB H3  H7  H 0 1 N N N N N N -8.753  4.693 -19.102 -3.789 0.493  -0.858 H3  A1AKB 18 
A1AKB H4  H8  H 0 1 N N N N N N -9.222  3.258 -18.128 -4.019 -0.618 0.513  H4  A1AKB 19 
A1AKB H5  H9  H 0 1 N N N N N N -10.161 4.783 -17.990 -3.423 1.034  0.798  H5  A1AKB 20 
A1AKB H2  H10 H 0 1 N N N N N N -7.998  4.784 -14.974 -1.538 -2.218 0.618  H2  A1AKB 21 
A1AKB H1  H11 H 0 1 N N N N N N -9.709  4.838 -15.520 -2.636 -2.149 -0.781 H1  A1AKB 22 
A1AKB H   H12 H 0 1 N N N N N N -8.769  3.313 -15.659 -0.907 -1.784 -0.989 H   A1AKB 23 
A1AKB H15 H13 H 0 1 N N N N N N -3.563  6.177 -20.644 3.159  -0.672 -0.898 H15 A1AKB 24 
A1AKB H7  H15 H 0 1 N N N N N N -5.746  3.611 -18.226 1.449  0.972  -1.797 H7  A1AKB 25 
A1AKB H6  H16 H 0 1 N N N N N N -6.445  4.116 -19.802 0.840  2.179  -0.634 H6  A1AKB 26 
# 
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 
A1AKB C  N   SING N N 1  
A1AKB C1 N   SING N N 2  
A1AKB N  C2  SING N N 3  
A1AKB C2 O   DOUB N N 4  
A1AKB N1 C2  SING N N 5  
A1AKB N1 C3  SING N N 6  
A1AKB C3 C4  SING N N 7  
A1AKB C4 N2  SING N N 8  
A1AKB N2 C5  SING N N 9  
A1AKB C5 C6  SING N N 10 
A1AKB C6 N1  SING N N 11 
A1AKB C4 H9  SING N N 12 
A1AKB C4 H8  SING N N 13 
A1AKB C5 H12 SING N N 14 
A1AKB C5 H11 SING N N 15 
A1AKB C6 H14 SING N N 16 
A1AKB C6 H13 SING N N 17 
A1AKB C1 H3  SING N N 18 
A1AKB C1 H4  SING N N 19 
A1AKB C1 H5  SING N N 20 
A1AKB C  H2  SING N N 21 
A1AKB C  H1  SING N N 22 
A1AKB C  H   SING N N 23 
A1AKB N2 H15 SING N N 24 
A1AKB C3 H7  SING N N 25 
A1AKB C3 H6  SING N N 26 
# 
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 
A1AKB SMILES           ACDLabs              12.01 "O=C(N(C)C)N1CCNCC1"                                            
A1AKB InChI            InChI                1.06  "InChI=1S/C7H15N3O/c1-9(2)7(11)10-5-3-8-4-6-10/h8H,3-6H2,1-2H3" 
A1AKB InChIKey         InChI                1.06  XMFYMWXCIWIHAC-UHFFFAOYSA-N                                     
A1AKB SMILES_CANONICAL CACTVS               3.385 "CN(C)C(=O)N1CCNCC1"                                            
A1AKB SMILES           CACTVS               3.385 "CN(C)C(=O)N1CCNCC1"                                            
A1AKB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)N1CCNCC1"                                            
A1AKB SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)N1CCNCC1"                                            
# 
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 
A1AKB "SYSTEMATIC NAME" ACDLabs              12.01 N,N-dimethylpiperazine-1-carboxamide         
A1AKB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N},~{N}-dimethylpiperazine-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 
A1AKB "Create component" 2024-04-03 RCSB 
A1AKB "Initial release"  2024-05-08 RCSB 
# 
