data_A0A # _chem_comp.id A0A _chem_comp.name "(2S)-2-AMINO-4-(FORMYLOXY)-4-OXOBUTANOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C5 H7 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-11 _chem_comp.pdbx_modified_date 2023-11-03 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 161.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A0A _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 2VJM _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 A0A N N N 0 1 N N N Y Y N -22.150 -33.053 -7.457 -1.305 1.704 0.162 N A0A 1 A0A CA CA C 0 1 N N S Y N N -21.323 -33.736 -8.476 -1.359 0.322 -0.333 CA A0A 2 A0A C C C 0 1 N N N Y N Y -20.352 -34.751 -7.876 -2.699 -0.280 0.003 C A0A 3 A0A O O O 0 1 N N N Y N Y -20.636 -35.948 -7.860 -3.377 0.204 0.878 O A0A 4 A0A CB CB C 0 1 N N N N N N -20.566 -32.691 -9.307 -0.251 -0.500 0.329 CB A0A 5 A0A CG CG C 0 1 N N N N N N -21.421 -31.792 -10.184 1.093 0.027 -0.106 CG A0A 6 A0A OD1 OD1 O 0 1 N N N N N N -22.638 -31.927 -10.294 1.157 0.964 -0.866 OD1 A0A 7 A0A OD2 OD2 O 0 1 N N N N N N -20.754 -30.702 -10.894 2.220 -0.546 0.353 OD2 A0A 8 A0A CM1 CM1 C 0 1 N N N N N N -20.957 -30.650 -12.342 3.386 -0.027 -0.074 CM1 A0A 9 A0A OM2 OM2 O 0 1 N N N N N N -22.036 -30.298 -12.805 4.432 -0.499 0.304 OM2 A0A 10 A0A OXT OXT O 0 1 N Y N Y N Y -19.199 -34.302 -7.382 -3.140 -1.355 -0.670 OXT A0A 11 A0A H HN1 H 0 1 N N N Y Y N -21.605 -32.899 -6.633 -1.432 1.735 1.162 HN1 A0A 12 A0A H2 HN2 H 0 1 N Y N Y Y N -22.465 -32.175 -7.817 -0.442 2.151 -0.107 HN2 A0A 13 A0A HA HA H 0 1 N N N Y N N -22.005 -34.308 -9.122 -1.219 0.317 -1.414 HA A0A 14 A0A HBC1 HBC1 H 0 0 N N N N N N -19.876 -33.235 -9.969 -0.345 -1.544 0.030 HBC1 A0A 15 A0A HBC2 HBC2 H 0 0 N N N N N N -20.077 -32.025 -8.580 -0.338 -0.423 1.412 HBC2 A0A 16 A0A HM1 HM1 H 0 1 N N N N N N -20.151 -30.923 -13.007 3.387 0.812 -0.754 HM1 A0A 17 A0A HXT HOT H 0 1 N Y N Y N Y -18.692 -35.032 -7.047 -4.005 -1.705 -0.419 HOT A0A 18 # 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 A0A OD2 CG SING N N 1 A0A OD2 CM1 SING N N 2 A0A CG OD1 DOUB N N 3 A0A CG CB SING N N 4 A0A CB CA SING N N 5 A0A CA N SING N N 6 A0A CA C SING N N 7 A0A C O DOUB N N 8 A0A C OXT SING N N 9 A0A OM2 CM1 DOUB N N 10 A0A CM1 HM1 SING N N 11 A0A CB HBC1 SING N N 12 A0A CB HBC2 SING N N 13 A0A CA HA SING N N 14 A0A N H SING N N 15 A0A N H2 SING N N 16 A0A OXT HXT SING N N 17 # 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 A0A SMILES ACDLabs 10.04 "O=C(OC=O)CC(C(=O)O)N" A0A SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC(=O)OC=O)C(O)=O" A0A SMILES CACTVS 3.341 "N[CH](CC(=O)OC=O)C(O)=O" A0A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)C(=O)OC=O" A0A SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)C(=O)OC=O" A0A InChI InChI 1.03 "InChI=1S/C5H7NO5/c6-3(5(9)10)1-4(8)11-2-7/h2-3H,1,6H2,(H,9,10)/t3-/m0/s1" A0A InChIKey InChI 1.03 GWMBYHNCVMJVDI-VKHMYHEASA-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 A0A "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-4-(formyloxy)-4-oxobutanoic acid (non-preferred name)" A0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methanoyloxy-4-oxo-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 A0A "Create component" 2007-12-11 EBI A0A "Modify descriptor" 2011-06-04 RCSB A0A "Modify backbone" 2023-11-03 PDBE #