data_4UD # _chem_comp.id 4UD _chem_comp.name "(2S)-amino[(5S)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-28 _chem_comp.pdbx_modified_date 2016-05-13 _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 144.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4UD _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 5BPK _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.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 4UD C3 C1 C 0 1 N N N 19.438 -1.587 41.385 -2.937 0.141 -0.013 C3 4UD 1 4UD C4 C2 C 0 1 N N S 19.139 -1.064 43.522 -0.577 0.259 -0.366 C4 4UD 2 4UD C5 C3 C 0 1 N N N 20.250 -1.592 42.633 -1.780 1.116 0.097 C5 4UD 3 4UD C6 C4 C 0 1 N N S 19.596 -0.265 44.751 0.673 0.579 0.458 C6 4UD 4 4UD C8 C5 C 0 1 N N N 18.346 0.075 45.531 1.799 -0.327 0.033 C8 4UD 5 4UD O9 O1 O 0 1 N N N 17.845 -0.724 46.284 1.858 -1.587 0.494 O9 4UD 6 4UD O10 O2 O 0 1 N N N 17.761 1.287 45.390 2.650 0.080 -0.723 O10 4UD 7 4UD N7 N1 N 0 1 N N N 20.466 -1.083 45.607 1.060 1.978 0.237 N7 4UD 8 4UD O2 O3 O 0 1 N N N 18.374 -0.186 42.700 -1.050 -1.076 -0.091 O2 4UD 9 4UD N1 N2 N 0 1 N N N 18.430 -0.789 41.510 -2.463 -1.039 -0.117 N1 4UD 10 4UD H1 H1 H 0 1 N N N 19.660 -2.167 40.502 -3.985 0.401 0.000 H1 4UD 11 4UD H3 H3 H 0 1 N N N 18.519 -1.908 43.859 -0.386 0.396 -1.430 H3 4UD 12 4UD H4 H4 H 0 1 N N N 20.587 -2.599 42.921 -1.927 1.967 -0.567 H4 4UD 13 4UD H5 H5 H 0 1 N N N 21.116 -0.916 42.583 -1.647 1.445 1.127 H5 4UD 14 4UD H6 H6 H 0 1 N N N 20.110 0.654 44.433 0.460 0.423 1.515 H6 4UD 15 4UD H7 H7 H 0 1 N N N 17.070 -0.344 46.680 2.600 -2.130 0.193 H7 4UD 16 4UD H8 H8 H 0 1 N N N 20.753 -0.547 46.401 1.844 2.233 0.819 H8 4UD 17 4UD H9 H9 H 0 1 N N N 19.965 -1.892 45.915 1.262 2.148 -0.737 H9 4UD 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 4UD C3 N1 DOUB N N 1 4UD C3 C5 SING N N 2 4UD N1 O2 SING N N 3 4UD C5 C4 SING N N 4 4UD O2 C4 SING N N 5 4UD C4 C6 SING N N 6 4UD C6 C8 SING N N 7 4UD C6 N7 SING N N 8 4UD O10 C8 DOUB N N 9 4UD C8 O9 SING N N 10 4UD C3 H1 SING N N 11 4UD C4 H3 SING N N 12 4UD C5 H4 SING N N 13 4UD C5 H5 SING N N 14 4UD C6 H6 SING N N 15 4UD O9 H7 SING N N 16 4UD N7 H8 SING N N 17 4UD N7 H9 SING N N 18 # 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 4UD SMILES ACDLabs 12.01 "C1=NOC(C(C(O)=O)N)C1" 4UD InChI InChI 1.03 "InChI=1S/C5H8N2O3/c6-4(5(8)9)3-1-2-7-10-3/h2-4H,1,6H2,(H,8,9)/t3-,4-/m0/s1" 4UD InChIKey InChI 1.03 CHVHVQLSTPEEOL-IMJSIDKUSA-N 4UD SMILES_CANONICAL CACTVS 3.385 "N[C@@H]([C@@H]1CC=NO1)C(O)=O" 4UD SMILES CACTVS 3.385 "N[CH]([CH]1CC=NO1)C(O)=O" 4UD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1C=NO[C@@H]1[C@@H](C(=O)O)N" 4UD SMILES "OpenEye OEToolkits" 1.9.2 "C1C=NOC1C(C(=O)O)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 4UD "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-amino[(5S)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid" 4UD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-2-[(5S)-4,5-dihydro-1,2-oxazol-5-yl]ethanoic 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 4UD "Create component" 2015-05-28 EBI 4UD "Initial release" 2016-05-18 RCSB #