data_HAE
# 
_chem_comp.id                                    HAE 
_chem_comp.name                                  "ACETOHYDROXAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H5 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        75.067 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HAE 
_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        4UBP 
_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 
HAE C1  C1  C 0 1 N N N 28.792 70.429 75.753 -0.622 0.000  1.846  C1  HAE 1  
HAE C2  C2  C 0 1 N N N 29.316 71.343 74.669 0.071  0.000  0.508  C2  HAE 2  
HAE O2  O2  O 0 1 N N N 30.094 70.888 73.817 1.283  0.000  0.453  O2  HAE 3  
HAE N   N   N 0 1 N N N 28.943 72.616 74.696 -0.654 0.000  -0.627 N   HAE 4  
HAE O   O   O 0 1 N N N 29.346 73.398 73.614 -0.002 0.000  -1.884 O   HAE 5  
HAE H11 1H1 H 0 1 N N N 28.092 70.838 76.519 -1.245 -0.890 1.932  H11 HAE 6  
HAE H12 2H1 H 0 1 N N N 28.317 69.541 75.273 0.122  0.000  2.641  H12 HAE 7  
HAE H13 3H1 H 0 1 N N N 29.658 69.959 76.274 -1.245 0.890  1.932  H13 HAE 8  
HAE HN  HN  H 0 1 N N N 28.393 72.963 75.481 -1.623 0.000  -0.583 HN  HAE 9  
HAE HO  HO  H 0 1 N N N 29.078 74.309 73.633 -0.695 0.000  -2.558 HO  HAE 10 
# 
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 
HAE C1 C2  SING N N 1 
HAE C1 H11 SING N N 2 
HAE C1 H12 SING N N 3 
HAE C1 H13 SING N N 4 
HAE C2 O2  DOUB N N 5 
HAE C2 N   SING N N 6 
HAE N  O   SING N N 7 
HAE N  HN  SING N N 8 
HAE O  HO  SING N N 9 
# 
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 
HAE SMILES           ACDLabs              10.04 "O=C(NO)C"                                    
HAE SMILES_CANONICAL CACTVS               3.341 "CC(=O)NO"                                    
HAE SMILES           CACTVS               3.341 "CC(=O)NO"                                    
HAE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)NO"                                    
HAE SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)NO"                                    
HAE InChI            InChI                1.03  "InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)" 
HAE InChIKey         InChI                1.03  RRUDCFGSUDOHDG-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 
HAE "SYSTEMATIC NAME" ACDLabs              10.04 N-hydroxyacetamide  
HAE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-hydroxyethanamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HAE "Create component"  1999-07-08 RCSB 
HAE "Modify descriptor" 2011-06-04 RCSB 
#