data_E5U # _chem_comp.id E5U _chem_comp.name "2-methoxypropanedioic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-23 _chem_comp.pdbx_modified_date 2019-12-13 _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 134.087 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E5U _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 6L3M _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 E5U C1 C1 C 0 1 N N N -28.033 -11.053 112.824 -0.491 1.141 0.091 C1 E5U 1 E5U C2 C2 C 0 1 N N N -27.055 -11.213 111.678 -0.146 -0.238 -0.408 C2 E5U 2 E5U O6 O1 O 0 1 N N N -25.011 -10.781 112.800 1.455 -1.493 0.782 O6 E5U 3 E5U C3 C3 C 0 1 N N N -25.824 -10.392 111.921 1.260 -0.586 0.008 C3 E5U 4 E5U O7 O2 O 0 1 N N N -28.027 -9.974 113.462 0.165 2.211 -0.384 O7 E5U 5 E5U O8 O3 O 0 1 N N N -28.786 -11.999 113.118 -1.363 1.284 0.916 O8 E5U 6 E5U O4 O4 O 0 1 N N N -26.636 -12.571 111.558 -1.056 -1.189 0.149 O4 E5U 7 E5U C41 C4 C 0 1 N N N -26.087 -12.836 110.252 -2.225 -1.407 -0.643 C41 E5U 8 E5U H1 H1 H 0 1 N N N -27.536 -10.879 110.747 -0.218 -0.260 -1.496 H1 E5U 9 E5U H3 H3 H 0 1 N N N -28.665 -10.017 114.164 -0.094 3.075 -0.036 H3 E5U 10 E5U H4 H4 H 0 1 N N N -25.774 -13.889 110.192 -2.769 -0.468 -0.755 H4 E5U 11 E5U H5 H5 H 0 1 N N N -26.851 -12.636 109.486 -1.935 -1.777 -1.626 H5 E5U 12 E5U H6 H6 H 0 1 N N N -25.217 -12.185 110.081 -2.865 -2.140 -0.153 H6 E5U 13 E5U O5 O5 O 0 1 N N N -25.764 -9.070 111.415 2.297 0.113 -0.481 O5 E5U 14 E5U H2 H2 H 0 1 N N N -25.056 -8.600 111.839 3.180 -0.147 -0.184 H2 E5U 15 # # 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 E5U C41 O4 SING N N 1 E5U O4 C2 SING N N 2 E5U C2 C3 SING N N 3 E5U C2 C1 SING N N 4 E5U C3 O6 DOUB N N 5 E5U C1 O8 DOUB N N 6 E5U C1 O7 SING N N 7 E5U C2 H1 SING N N 8 E5U O7 H3 SING N N 9 E5U C41 H4 SING N N 10 E5U C41 H5 SING N N 11 E5U C41 H6 SING N N 12 E5U C3 O5 SING N N 13 E5U O5 H2 SING N N 14 # # 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 E5U InChI InChI 1.03 "InChI=1S/C4H6O5/c1-9-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)" E5U InChIKey InChI 1.03 VLDSMCHWNWDAKQ-UHFFFAOYSA-N E5U SMILES_CANONICAL CACTVS 3.385 "COC(C(O)=O)C(O)=O" E5U SMILES CACTVS 3.385 "COC(C(O)=O)C(O)=O" E5U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(C(=O)O)C(=O)O" E5U SMILES "OpenEye OEToolkits" 2.0.7 "COC(C(=O)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id E5U _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-methoxypropanedioic 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 E5U "Create component" 2019-10-23 PDBJ E5U "Modify name" 2019-10-24 PDBJ E5U "Initial release" 2019-12-18 RCSB ##