data_AOA # _chem_comp.id AOA _chem_comp.name "(AMINOOXY)ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H5 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-06-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 91.066 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AOA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1H0C _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 AOA C1 C1 C 0 1 N N N 25.059 37.712 -13.180 -0.612 -0.022 0.322 C1 AOA 1 AOA N1 N1 N 0 1 N N N 23.240 36.328 -13.188 -0.254 -0.038 2.616 N1 AOA 2 AOA O1 O1 O 0 1 N N N 24.617 36.340 -13.311 0.414 -0.015 1.315 O1 AOA 3 AOA C2 C2 C 0 1 N N N 24.558 38.435 -14.398 0.013 0.000 -1.048 C2 AOA 4 AOA O2 O2 O 0 1 N Y N 25.024 38.134 -15.648 -0.764 -0.001 -2.142 O2 AOA 5 AOA O3 O3 O 0 1 N N N 23.694 39.302 -14.264 1.216 0.019 -1.162 O3 AOA 6 AOA H1C1 1H1C H 0 0 N N N 26.159 37.810 -13.028 -1.217 -0.922 0.430 H1C1 AOA 7 AOA H1C2 2H1C H 0 0 N N N 24.745 38.189 -12.222 -1.244 0.857 0.447 H1C2 AOA 8 AOA H1N1 1H1N H 0 0 N N N 22.852 36.630 -14.082 0.472 -0.033 3.316 H1N1 AOA 9 AOA H1N2 2H1N H 0 0 N N N 22.983 37.096 -12.567 -0.747 0.838 2.703 H1N2 AOA 10 AOA H2 H2 H 0 1 N N N 24.707 38.591 -16.418 -0.362 0.012 -3.021 H2 AOA 11 # 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 AOA C1 O1 SING N N 1 AOA C1 C2 SING N N 2 AOA C1 H1C1 SING N N 3 AOA C1 H1C2 SING N N 4 AOA N1 O1 SING N N 5 AOA N1 H1N1 SING N N 6 AOA N1 H1N2 SING N N 7 AOA C2 O2 SING N N 8 AOA C2 O3 DOUB N N 9 AOA O2 H2 SING N N 10 # 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 AOA SMILES ACDLabs 10.04 "O=C(O)CON" AOA SMILES_CANONICAL CACTVS 3.341 "NOCC(O)=O" AOA SMILES CACTVS 3.341 "NOCC(O)=O" AOA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)ON" AOA SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)ON" AOA InChI InChI 1.03 "InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)" AOA InChIKey InChI 1.03 NQRKYASMKDDGHT-UHFFFAOYSA-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 AOA "SYSTEMATIC NAME" ACDLabs 10.04 "(aminooxy)acetic acid" AOA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminooxyethanoic 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 AOA "Create component" 2002-06-17 EBI AOA "Modify descriptor" 2011-06-04 RCSB #