data_DHA
# 
_chem_comp.id                                    DHA 
_chem_comp.name                                  "2-AMINO-ACRYLIC ACID" 
_chem_comp.type                                  "PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H5 N O2" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         2,3-DIDEHYDROALANINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-11-22 
_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                        87.077 
_chem_comp.one_letter_code                       S 
_chem_comp.three_letter_code                     DHA 
_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        1QOW 
_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 
DHA N   N   N 0 1 N N N Y Y N 7.504 23.198 10.351 1.445  1.171  0.000  N   DHA 1  
DHA CA  CA  C 0 1 N N N Y N N 6.122 22.797 10.461 0.770  -0.054 0.000  CA  DHA 2  
DHA CB  CB  C 0 1 N N N N N N 5.445 23.018 11.583 1.460  -1.198 -0.000 CB  DHA 3  
DHA C   C   C 0 1 N N N Y N Y 5.491 22.241 9.286  -0.705 -0.084 0.000  C   DHA 4  
DHA O   O   O 0 1 N N N Y N Y 4.547 21.440 9.411  -1.291 -1.148 -0.000 O   DHA 5  
DHA OXT OXT O 0 1 N Y N Y N Y 5.923 22.587 8.049  -1.401 1.070  0.000  OXT DHA 6  
DHA H   HN1 H 0 1 N N N Y Y N 7.749 23.291 9.386  2.415  1.190  0.000  H   DHA 7  
DHA H2  HN2 H 0 1 N Y N Y Y N 7.634 24.075 10.814 0.944  2.001  -0.004 H2  DHA 8  
DHA HB1 HB2 H 0 1 N N N N N N 4.436 22.649 11.469 2.540  -1.177 -0.000 HB1 DHA 9  
DHA HB2 HB3 H 0 1 N N N N N N 5.841 23.492 12.469 0.939  -2.144 -0.000 HB2 DHA 10 
DHA HXT HXT H 0 1 N Y N Y N Y 5.405 22.135 7.394  -2.366 1.000  0.000  HXT DHA 11 
# 
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 
DHA N   CA  SING N N 1  
DHA N   H   SING N N 2  
DHA N   H2  SING N N 3  
DHA CA  CB  DOUB N N 4  
DHA CA  C   SING N N 5  
DHA CB  HB1 SING N N 6  
DHA CB  HB2 SING N N 7  
DHA C   O   DOUB N N 8  
DHA C   OXT SING N N 9  
DHA OXT HXT SING N N 10 
# 
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 
DHA SMILES           ACDLabs              10.04 "O=C(O)C(=C)\N"                                
DHA SMILES_CANONICAL CACTVS               3.341 "NC(=C)C(O)=O"                                 
DHA SMILES           CACTVS               3.341 "NC(=C)C(O)=O"                                 
DHA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=C(C(=O)O)N"                                 
DHA SMILES           "OpenEye OEToolkits" 1.5.0 "C=C(C(=O)O)N"                                 
DHA InChI            InChI                1.03  "InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)" 
DHA InChIKey         InChI                1.03  UQBOJOOOTLPNST-UHFFFAOYSA-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 
DHA "SYSTEMATIC NAME" ACDLabs              10.04 "2-aminoprop-2-enoic acid" 
DHA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminoprop-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 
DHA "Create component"      1999-11-22 EBI  
DHA "Modify parent residue" 2011-01-07 EBI  
DHA "Modify descriptor"     2011-06-04 RCSB 
DHA "Modify synonyms"       2021-03-13 RCSB 
DHA "Modify backbone"       2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      DHA 
_pdbx_chem_comp_synonyms.name         2,3-DIDEHYDROALANINE 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
#