data_A1D8R
# 
_chem_comp.id                                    A1D8R 
_chem_comp.name                                  "(2~{S})-2,4-bis(azanyl)-3,3-dimethyl-butanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-06 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        146.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8R 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8ZQ8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D8R N   N1  N 0 1 N N N Y Y N 10.937 4.298 22.200 0.447  1.910  0.543  N1  A1D8R 1  
A1D8R CA  C9  C 0 1 N N S N Y N 10.065 3.326 22.833 0.474  0.449  0.689  C9  A1D8R 2  
A1D8R C   C10 C 0 1 N N N N Y Y 10.100 2.049 21.988 1.746  -0.093 0.091  C10 A1D8R 3  
A1D8R CB  C11 C 0 1 N N N N N N 8.662  3.885 23.138 -0.729 -0.158 -0.036 C11 A1D8R 4  
A1D8R O   O3  O 0 1 N N N N Y Y 9.714  2.014 20.809 2.368  0.568  -0.706 O3  A1D8R 5  
A1D8R C16 C16 C 0 1 N N N N N N 7.933  4.410 21.876 -2.022 0.392  0.570  C16 A1D8R 6  
A1D8R C17 C17 C 0 1 N N N N N N 8.802  5.009 24.180 -0.667 0.208  -1.521 C17 A1D8R 7  
A1D8R C18 C18 C 0 1 N N N N N N 7.813  2.779 23.757 -0.702 -1.680 0.115  C18 A1D8R 8  
A1D8R N3  N3  N 0 1 N N N N N N 7.230  3.407 21.071 -3.176 -0.190 -0.126 N3  A1D8R 9  
A1D8R H2  H8  H 0 1 N N N Y Y N 10.934 5.145 22.732 0.488  2.177  -0.429 H8  A1D8R 10 
A1D8R HA  H9  H 0 1 N N N N Y N 10.512 3.068 23.804 0.429  0.188  1.747  H9  A1D8R 11 
A1D8R H15 H15 H 0 1 N N N N N N 8.683  4.892 21.232 -2.066 0.132  1.628  H15 A1D8R 12 
A1D8R H16 H16 H 0 1 N N N N N N 7.194  5.157 22.202 -2.041 1.477  0.462  H16 A1D8R 13 
A1D8R H17 H17 H 0 1 N N N N N N 9.321  4.622 25.070 0.254  -0.184 -1.953 H17 A1D8R 14 
A1D8R H18 H18 H 0 1 N N N N N N 9.382  5.838 23.749 -1.524 -0.224 -2.038 H18 A1D8R 15 
A1D8R H19 H19 H 0 1 N N N N N N 7.803  5.370 24.466 -0.686 1.292  -1.629 H19 A1D8R 16 
A1D8R H20 H20 H 0 1 N N N N N N 8.314  2.392 24.657 -0.746 -1.941 1.173  H20 A1D8R 17 
A1D8R H21 H21 H 0 1 N N N N N N 6.828  3.184 24.032 -1.559 -2.112 -0.401 H21 A1D8R 18 
A1D8R H22 H22 H 0 1 N N N N N N 7.685  1.964 23.029 0.219  -2.072 -0.317 H22 A1D8R 19 
A1D8R H23 H23 H 0 1 N N N N N N 6.798  3.852 20.286 -3.146 -1.198 -0.096 H23 A1D8R 20 
A1D8R H1  H2  H 0 1 N Y N N N N 7.883  2.722 20.748 -4.043 0.158  0.257  H2  A1D8R 21 
A1D8R H   H3  H 0 1 N Y N Y Y N 11.867 3.934 22.158 -0.365 2.304  0.993  H3  A1D8R 22 
A1D8R OXT OXT O 0 1 N Y N N Y Y ?      ?     ?      2.189  -1.310 0.445  OXT A1D8R 23 
A1D8R HXT HXT H 0 1 N Y N N Y Y ?      ?     ?      3.010  -1.615 0.035  HXT A1D8R 24 
# 
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 
A1D8R O   C   DOUB N N 1  
A1D8R N3  C16 SING N N 2  
A1D8R C16 CB  SING N N 3  
A1D8R C   CA  SING N N 4  
A1D8R N   CA  SING N N 5  
A1D8R CA  CB  SING N N 6  
A1D8R CB  C18 SING N N 7  
A1D8R CB  C17 SING N N 8  
A1D8R N   H2  SING N N 9  
A1D8R CA  HA  SING N N 10 
A1D8R C16 H15 SING N N 11 
A1D8R C16 H16 SING N N 12 
A1D8R C17 H17 SING N N 13 
A1D8R C17 H18 SING N N 14 
A1D8R C17 H19 SING N N 15 
A1D8R C18 H20 SING N N 16 
A1D8R C18 H21 SING N N 17 
A1D8R C18 H22 SING N N 18 
A1D8R N3  H23 SING N N 19 
A1D8R N3  H1  SING N N 20 
A1D8R N   H   SING N N 21 
A1D8R C   OXT SING N N 22 
A1D8R OXT HXT SING N N 23 
# 
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 
A1D8R InChI            InChI                1.06  "InChI=1S/C6H14N2O2/c1-6(2,3-7)4(8)5(9)10/h4H,3,7-8H2,1-2H3,(H,9,10)/t4-/m1/s1" 
A1D8R InChIKey         InChI                1.06  CCTPBLHNQLRMPA-SCSAIBSYSA-N                                                     
A1D8R SMILES_CANONICAL CACTVS               3.385 "CC(C)(CN)[C@H](N)C(O)=O"                                                       
A1D8R SMILES           CACTVS               3.385 "CC(C)(CN)[CH](N)C(O)=O"                                                        
A1D8R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(CN)[C@@H](C(=O)O)N"                                                      
A1D8R SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(CN)C(C(=O)O)N"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1D8R 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2,4-bis(azanyl)-3,3-dimethyl-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D8R "Create component" 2024-06-06 PDBC 
A1D8R "Initial release"  2025-06-11 RCSB 
# 
