data_DYA # _chem_comp.id DYA _chem_comp.name DIDEHYDROASPARTATE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H5 N O4" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-24 _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 131.087 _chem_comp.one_letter_code D _chem_comp.three_letter_code DYA _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 5A0Y _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 DYA N N N 0 1 N N N Y Y N 27.101 52.882 -54.389 -0.258 1.576 0.147 N DYA 1 DYA CA CA C 0 1 N N N Y N N 27.570 53.885 -55.281 -0.484 0.220 0.070 CA DYA 2 DYA CB CB C 0 1 N N N N N N 28.850 53.962 -55.620 0.562 -0.643 0.071 CB DYA 3 DYA CG CG C 0 1 N N N N N N 29.833 53.113 -54.940 1.930 -0.135 -0.030 CG DYA 4 DYA OD1 OD1 O 0 1 N N N N N N 29.684 51.868 -54.972 2.974 -0.980 0.090 OD1 DYA 5 DYA OD2 OD2 O 0 1 N N N N N N 30.755 53.631 -54.267 2.126 1.049 -0.223 OD2 DYA 6 DYA C C C 0 1 N N N Y N Y 26.521 54.696 -55.881 -1.872 -0.297 -0.014 C DYA 7 DYA O O O 0 1 N N N Y N Y 26.645 55.937 -55.960 -2.071 -1.492 -0.082 O DYA 8 DYA OXT OXT O 0 1 N Y N Y N Y 25.417 54.087 -56.298 -2.911 0.561 -0.015 OXT DYA 9 DYA H HN1 H 0 1 N N N Y Y N 26.115 52.987 -54.257 0.612 1.908 0.419 HN1 DYA 10 DYA H2 HN2 H 0 1 N Y N Y Y N 27.292 51.979 -54.773 -0.967 2.200 -0.074 HN2 DYA 11 DYA HB HB H 0 1 N N N N N N 29.167 54.647 -56.393 0.384 -1.706 0.146 HB DYA 12 DYA HD1 HD1 H 0 1 N N N N N N 30.349 51.455 -54.434 3.859 -0.598 0.016 HD1 DYA 13 DYA HXT HXT H 0 1 N Y N Y N Y 24.806 54.733 -56.634 -3.796 0.177 -0.071 HXT DYA 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 DYA N CA SING N N 1 DYA CA CB DOUB N Z 2 DYA CA C SING N N 3 DYA CB CG SING N N 4 DYA CG OD1 SING N N 5 DYA CG OD2 DOUB N N 6 DYA C O DOUB N N 7 DYA C OXT SING N N 8 DYA N H SING N N 9 DYA N H2 SING N N 10 DYA CB HB SING N N 11 DYA OD1 HD1 SING N N 12 DYA 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 DYA InChI InChI 1.03 "InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h1H,5H2,(H,6,7)(H,8,9)/b2-1-" DYA InChIKey InChI 1.03 ABZHGLSYGDUSDL-UPHRSURJSA-N DYA SMILES_CANONICAL CACTVS 3.385 "N\C(=C/C(O)=O)C(O)=O" DYA SMILES CACTVS 3.385 "NC(=CC(O)=O)C(O)=O" DYA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(=C(/C(=O)O)\N)\C(=O)O" DYA SMILES "OpenEye OEToolkits" 1.7.6 "C(=C(C(=O)O)N)C(=O)O" # _pdbx_chem_comp_identifier.comp_id DYA _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "(Z)-2-azanylbut-2-enedioic 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 DYA "Create component" 2015-04-24 EBI DYA "Initial release" 2016-04-13 RCSB DYA "Other modification" 2019-04-17 PDBE DYA "Modify backbone" 2023-11-03 PDBE #