data_EAY # _chem_comp.id EAY _chem_comp.name "(2R,3E)-2-hydroxy-3-imino-2,3-dihydrooxepine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-18 _chem_comp.pdbx_modified_date 2020-07-24 _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 169.135 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EAY _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 6BUD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 EAY N01 N1 N 0 1 N N N -8.935 -24.047 7.648 -0.536 -1.886 -0.923 N01 EAY 1 EAY C02 C1 C 0 1 N N N -9.546 -24.837 6.883 0.061 -0.913 -0.306 C02 EAY 2 EAY C03 C2 C 0 1 N N N -8.733 -25.750 5.953 -0.654 0.338 -0.105 C03 EAY 3 EAY C04 C3 C 0 1 N N N -7.203 -25.707 5.960 -2.105 0.284 0.091 C04 EAY 4 EAY O05 O1 O 0 1 N N N -6.601 -25.156 6.919 -2.743 -0.905 0.083 O05 EAY 5 EAY O06 O2 O 0 1 N N N -6.540 -26.233 5.023 -2.734 1.311 0.262 O06 EAY 6 EAY C07 C4 C 0 1 N N N -9.439 -26.815 5.116 -0.042 1.565 -0.091 C07 EAY 7 EAY C08 C5 C 0 1 N N N -10.780 -27.354 5.599 1.292 1.848 -0.208 C08 EAY 8 EAY C09 C6 C 0 1 N N N -11.137 -27.207 7.076 2.337 1.058 -0.380 C09 EAY 9 EAY O10 O3 O 0 1 N N N -11.559 -25.966 7.577 2.371 -0.257 -0.542 O10 EAY 10 EAY C11 C7 C 0 1 N N R -11.089 -24.874 6.831 1.463 -1.116 0.184 C11 EAY 11 EAY O12 O4 O 0 1 N N N -11.808 -23.622 7.264 1.527 -0.808 1.578 O12 EAY 12 EAY H1 H1 H 0 1 N N N -9.564 -23.483 8.183 -0.074 -2.727 -1.065 H1 EAY 13 EAY H3 H3 H 0 1 N N N -5.663 -25.223 6.785 -3.701 -0.890 0.217 H3 EAY 14 EAY H4 H4 H 0 1 N N N -8.997 -27.179 4.200 -0.696 2.416 0.026 H4 EAY 15 EAY H6 H6 H 0 1 N N N -11.463 -27.830 4.911 1.532 2.899 -0.148 H6 EAY 16 EAY H8 H8 H 0 1 N N N -11.065 -28.059 7.736 3.297 1.553 -0.391 H8 EAY 17 EAY H10 H10 H 0 1 N N N -11.357 -25.043 5.778 1.751 -2.157 0.031 H10 EAY 18 EAY H11 H11 H 0 1 N N N -12.746 -23.754 7.193 2.406 -0.917 1.965 H11 EAY 19 # # 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 EAY O06 C04 DOUB N N 1 EAY C07 C08 SING N N 2 EAY C07 C03 DOUB N N 3 EAY C08 C09 DOUB N N 4 EAY C03 C04 SING N N 5 EAY C03 C02 SING N N 6 EAY C04 O05 SING N N 7 EAY C11 C02 SING N N 8 EAY C11 O12 SING N N 9 EAY C11 O10 SING N N 10 EAY C02 N01 DOUB N N 11 EAY C09 O10 SING N N 12 EAY N01 H1 SING N N 13 EAY O05 H3 SING N N 14 EAY C07 H4 SING N N 15 EAY C08 H6 SING N N 16 EAY C09 H8 SING N N 17 EAY C11 H10 SING N N 18 EAY O12 H11 SING N N 19 # # 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 EAY SMILES ACDLabs 12.01 "[N@H]=C1C(C(O)=O)=CC=COC1O" EAY InChI InChI 1.03 "InChI=1S/C7H7NO4/c8-5-4(6(9)10)2-1-3-12-7(5)11/h1-3,7-8,11H,(H,9,10)/b8-5+/t7-/m1/s1" EAY InChIKey InChI 1.03 UYPQDLOIVBUHNZ-KBUNYLKBSA-N EAY SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1OC=CC=C(C(O)=O)C1=N" EAY SMILES CACTVS 3.385 "O[CH]1OC=CC=C(C(O)=O)C1=N" EAY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C\1/[C@@H](OC=CC=C1C(=O)O)O" EAY SMILES "OpenEye OEToolkits" 2.0.6 "C1=COC(C(=N)C(=C1)C(=O)O)O" # # 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 EAY "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3E)-2-hydroxy-3-imino-2,3-dihydrooxepine-4-carboxylic acid" EAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-3-azanylidene-2-oxidanyl-oxepine-4-carboxylic 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 EAY "Create component" 2017-12-18 RCSB EAY "Other modification" 2018-01-26 RCSB EAY "Initial release" 2020-07-29 RCSB ##