data_DBU
# 
_chem_comp.id                                    DBU 
_chem_comp.name                                  "(2Z)-2-AMINOBUT-2-ENOIC ACID" 
_chem_comp.type                                  "PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               THR 
_chem_comp.pdbx_synonyms                         Z-DEHYDROBUTYRINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-16 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        101.104 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     DBU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
DBU N   N   N 0 1 N N N Y Y N 0.370  21.917 6.620 0.897 2.171  -1.353 N   DBU 1  
DBU CA  CA  C 0 1 N N N Y N N -0.171 23.187 6.670 2.034 1.474  -1.063 CA  DBU 2  
DBU CB  CB  C 0 1 N N N N N N 0.511  24.230 6.180 2.118 0.311  -0.392 CB  DBU 3  
DBU CG  CG  C 0 1 N N N N N N 1.866  23.988 5.602 0.973 -0.465 0.179  CG  DBU 4  
DBU C   C   C 0 1 N N N Y N Y -1.563 23.412 7.240 3.331 2.048  -1.531 C   DBU 5  
DBU O   O   O 0 1 N N N Y N Y -1.783 24.276 8.088 4.435 1.555  -1.357 O   DBU 6  
DBU OXT OXT O 0 1 N Y N Y N Y ?      ?      ?     3.131 3.215  -2.192 OXT DBU 7  
DBU H   H   H 0 1 N N N Y Y N -0.149 21.123 6.993 0.983 3.094  -1.718 H1  DBU 8  
DBU H2  H2  H 0 1 N Y N Y Y N 1.286  21.940 7.067 0.016 1.735  -1.190 H2  DBU 9  
DBU HB  1HB H 0 1 N N N N N N -0.022 25.142 5.956 3.088 -0.152 -0.221 HB1 DBU 10 
DBU HG1 1HG H 0 1 N N N N N N 2.615  24.111 6.366 0.000 0.000  -0.000 HG1 DBU 11 
DBU HG2 2HG H 0 1 N N N N N N 2.041  24.695 4.802 1.102 -0.569 1.261  HG2 DBU 12 
DBU HG3 3HG H 0 1 N N N N N N 1.922  22.983 5.214 0.952 -1.467 -0.260 HG3 DBU 13 
DBU HXT HXT H 0 1 N Y N Y N Y ?      ?      ?     3.973 3.607  -2.507 HXT DBU 14 
# 
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 
DBU N   CA  SING N N 1  
DBU N   H   SING N N 2  
DBU N   H2  SING N N 3  
DBU CA  CB  DOUB N Z 4  
DBU CA  C   SING N N 5  
DBU CB  CG  SING N N 6  
DBU CB  HB  SING N N 7  
DBU CG  HG1 SING N N 8  
DBU CG  HG2 SING N N 9  
DBU CG  HG3 SING N N 10 
DBU C   O   DOUB N N 11 
DBU C   OXT SING N N 12 
DBU OXT HXT SING N N 13 
# 
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 
DBU SMILES           ACDLabs              10.04 "O=C(O)C(=C/C)/N"                                           
DBU SMILES_CANONICAL CACTVS               3.341 "C\C=C(/N)C(O)=O"                                           
DBU SMILES           CACTVS               3.341 "CC=C(N)C(O)=O"                                             
DBU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C=C(\C(=O)O)/N"                                          
DBU SMILES           "OpenEye OEToolkits" 1.5.0 "CC=C(C(=O)O)N"                                             
DBU InChI            InChI                1.03  "InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-" 
DBU InChIKey         InChI                1.03  PAWSVPVNIXFKOS-IHWYPQMZSA-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 
DBU "SYSTEMATIC NAME" ACDLabs              10.04 "(2Z)-2-aminobut-2-enoic acid" 
DBU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-2-aminobut-2-enoic 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 
DBU "Create component"              2004-03-16 EBI  
DBU "Modify parent residue"         2011-01-07 EBI  
DBU "Modify model coordinates code" 2011-01-12 EBI  
DBU "Modify model coordinates code" 2011-01-20 EBI  
DBU "Modify name"                   2011-02-09 EBI  
DBU "Modify descriptor"             2011-06-04 RCSB 
DBU "Modify synonyms"               2020-06-05 PDBE 
DBU "Modify backbone"               2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      DBU 
_pdbx_chem_comp_synonyms.name         Z-DEHYDROBUTYRINE 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
