data_A1A35
# 
_chem_comp.id                                    A1A35 
_chem_comp.name                                  N~1~,N~1~,N~4~,N~4~-tetramethylpiperazine-1,4-dicarboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        228.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A35 
_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        7HGI 
_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 
A1A35 N1  N1  N 0 1 N N N N N N 19.550 -15.175 -24.443 -1.371 -0.536 0.160  N1  A1A35 1  
A1A35 N3  N2  N 0 1 N N N N N N 23.692 -17.103 -22.222 3.471  0.612  -0.087 N3  A1A35 2  
A1A35 C4  C1  C 0 1 N N N N N N 21.378 -14.835 -22.884 0.662  -1.460 -0.822 C4  A1A35 3  
A1A35 C5  C2  C 0 1 N N N N N N 20.504 -17.091 -23.255 0.567  0.936  -0.012 C5  A1A35 4  
A1A35 C6  C3  C 0 1 N N N N N N 19.274 -16.231 -23.459 -0.705 0.616  0.783  C6  A1A35 5  
A1A35 C7  C4  C 0 1 N N N N N N 22.460 -16.729 -21.779 2.615  -0.389 0.195  C7  A1A35 6  
A1A35 C8  C5  C 0 1 N N N N N N 24.695 -16.171 -22.744 4.884  0.495  0.284  C8  A1A35 7  
A1A35 O1  O1  O 0 1 N N N N N N 22.135 -16.813 -20.603 3.003  -1.367 0.805  O1  A1A35 8  
A1A35 C9  C6  C 0 1 N N N N N N 24.094 -18.506 -22.193 2.990  1.818  -0.766 C9  A1A35 9  
A1A35 N2  N3  N 0 1 N N N N N N 21.607 -16.275 -22.735 1.329  -0.308 -0.199 N2  A1A35 10 
A1A35 C3  C7  C 0 1 N N N N N N 20.855 -14.538 -24.259 -0.610 -1.779 -0.026 C3  A1A35 11 
A1A35 C2  C8  C 0 1 N N N N N N 18.538 -14.393 -24.858 -2.659 -0.456 -0.228 C2  A1A35 12 
A1A35 O   O2  O 0 1 N N N N N N 18.516 -13.190 -24.678 -3.145 -1.339 -0.908 O   A1A35 13 
A1A35 N   N4  N 0 1 N N N N N N 17.534 -15.018 -25.497 -3.409 0.603  0.138  N   A1A35 14 
A1A35 C1  C9  C 0 1 N N N N N N 16.398 -14.222 -25.885 -4.125 0.587  1.416  C1  A1A35 15 
A1A35 C   C10 C 0 1 N N N N N N 17.511 -16.425 -25.930 -3.507 1.770  -0.742 C   A1A35 16 
A1A35 H8  H1  H 0 1 N N N N N N 22.326 -14.298 -22.731 0.399  -1.217 -1.851 H8  A1A35 17 
A1A35 H9  H2  H 0 1 N N N N N N 20.643 -14.504 -22.135 1.331  -2.320 -0.808 H9  A1A35 18 
A1A35 H10 H3  H 0 1 N N N N N N 20.801 -17.535 -24.216 0.297  1.349  -0.984 H10 A1A35 19 
A1A35 H11 H4  H 0 1 N N N N N N 20.273 -17.892 -22.537 1.173  1.657  0.537  H11 A1A35 20 
A1A35 H12 H5  H 0 1 N N N N N N 18.448 -16.859 -23.823 -1.372 1.478  0.767  H12 A1A35 21 
A1A35 H13 H6  H 0 1 N N N N N N 18.990 -15.770 -22.501 -0.442 0.374  1.813  H13 A1A35 22 
A1A35 H14 H7  H 0 1 N N N N N N 25.599 -16.728 -23.032 5.438  0.035  -0.535 H14 A1A35 23 
A1A35 H16 H8  H 0 1 N N N N N N 24.289 -15.651 -23.624 5.290  1.486  0.486  H16 A1A35 24 
A1A35 H15 H9  H 0 1 N N N N N N 24.950 -15.435 -21.968 4.975  -0.123 1.177  H15 A1A35 25 
A1A35 H17 H10 H 0 1 N N N N N N 25.116 -18.604 -22.589 3.167  2.687  -0.132 H17 A1A35 26 
A1A35 H18 H11 H 0 1 N N N N N N 24.066 -18.874 -21.157 3.522  1.942  -1.709 H18 A1A35 27 
A1A35 H19 H12 H 0 1 N N N N N N 23.403 -19.098 -22.811 1.922  1.723  -0.961 H19 A1A35 28 
A1A35 H6  H13 H 0 1 N N N N N N 21.560 -14.926 -25.009 -0.340 -2.192 0.945  H6  A1A35 29 
A1A35 H7  H14 H 0 1 N N N N N N 20.751 -13.450 -24.383 -1.214 -2.499 -0.577 H7  A1A35 30 
A1A35 H4  H15 H 0 1 N N N N N N 16.523 -13.196 -25.509 -3.486 1.001  2.196  H4  A1A35 31 
A1A35 H5  H16 H 0 1 N N N N N N 16.321 -14.204 -26.982 -5.031 1.187  1.332  H5  A1A35 32 
A1A35 H3  H17 H 0 1 N N N N N N 15.482 -14.659 -25.460 -4.391 -0.439 1.670  H3  A1A35 33 
A1A35 H1  H18 H 0 1 N N N N N N 18.422 -16.932 -25.580 -4.556 1.987  -0.942 H1  A1A35 34 
A1A35 H   H19 H 0 1 N N N N N N 16.627 -16.925 -25.506 -3.043 2.630  -0.259 H   A1A35 35 
A1A35 H2  H20 H 0 1 N N N N N N 17.466 -16.470 -27.028 -2.994 1.561  -1.681 H2  A1A35 36 
# 
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 
A1A35 C  N   SING N N 1  
A1A35 C1 N   SING N N 2  
A1A35 N  C2  SING N N 3  
A1A35 O  C2  DOUB N N 4  
A1A35 C2 N1  SING N N 5  
A1A35 N1 C3  SING N N 6  
A1A35 C3 C4  SING N N 7  
A1A35 C4 N2  SING N N 8  
A1A35 C5 N2  SING N N 9  
A1A35 C6 C5  SING N N 10 
A1A35 N1 C6  SING N N 11 
A1A35 N2 C7  SING N N 12 
A1A35 C7 O1  DOUB N N 13 
A1A35 N3 C7  SING N N 14 
A1A35 C8 N3  SING N N 15 
A1A35 C9 N3  SING N N 16 
A1A35 C4 H8  SING N N 17 
A1A35 C4 H9  SING N N 18 
A1A35 C5 H10 SING N N 19 
A1A35 C5 H11 SING N N 20 
A1A35 C6 H12 SING N N 21 
A1A35 C6 H13 SING N N 22 
A1A35 C8 H14 SING N N 23 
A1A35 C8 H16 SING N N 24 
A1A35 C8 H15 SING N N 25 
A1A35 C9 H17 SING N N 26 
A1A35 C9 H18 SING N N 27 
A1A35 C9 H19 SING N N 28 
A1A35 C3 H6  SING N N 29 
A1A35 C3 H7  SING N N 30 
A1A35 C1 H4  SING N N 31 
A1A35 C1 H5  SING N N 32 
A1A35 C1 H3  SING N N 33 
A1A35 C  H1  SING N N 34 
A1A35 C  H   SING N N 35 
A1A35 C  H2  SING N N 36 
# 
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 
A1A35 SMILES           ACDLabs              14.52   "O=C(N(C)C)N1CCN(CC1)C(=O)N(C)C"                                              
A1A35 InChI            InChI                1.06    "InChI=1S/C10H20N4O2/c1-11(2)9(15)13-5-7-14(8-6-13)10(16)12(3)4/h5-8H2,1-4H3" 
A1A35 InChIKey         InChI                1.06    IQHALCWAYMQEQI-UHFFFAOYSA-N                                                   
A1A35 SMILES_CANONICAL CACTVS               3.385   "CN(C)C(=O)N1CCN(CC1)C(=O)N(C)C"                                              
A1A35 SMILES           CACTVS               3.385   "CN(C)C(=O)N1CCN(CC1)C(=O)N(C)C"                                              
A1A35 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)C(=O)N1CCN(CC1)C(=O)N(C)C"                                              
A1A35 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(C)C(=O)N1CCN(CC1)C(=O)N(C)C"                                              
# 
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 
A1A35 "SYSTEMATIC NAME" ACDLabs              14.52   N~1~,N~1~,N~4~,N~4~-tetramethylpiperazine-1,4-dicarboxamide       
A1A35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}1,~{N}1,~{N}4,~{N}4-tetramethylpiperazine-1,4-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A35 "Create component" 2024-08-29 RCSB 
A1A35 "Initial release"  2024-11-06 RCSB 
# 
