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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)/f/h4H 
AOA InChIKey         InChI                1.02b NQRKYASMKDDGHT-JLSKMEETCS                         
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                                       
# 
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" 
# 
