data_HAD
# 
_chem_comp.id                                    HAD 
_chem_comp.name                                  "(CARBOXYHYDROXYAMINO)ETHANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H5 N O5" 
_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                    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                        135.075 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HAD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1NHT 
_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 
HAD C1  C1  C 0 1 N N N -8.592 53.979 46.927 0.088  -0.906 -0.605 C1  HAD 1  
HAD C2  C2  C 0 1 N N N -8.351 55.466 47.069 0.315  -0.551 0.833  C2  HAD 2  
HAD O1  O1  O 0 1 N N N -9.296 56.199 47.456 -0.438 -0.783 1.766  O1  HAD 3  
HAD O2  O2  O 0 1 N N N -7.241 55.942 46.744 1.509  0.083  0.970  O2  HAD 4  
HAD N   N   N 0 1 N N N -7.339 53.198 46.800 -1.198 -1.558 -0.722 N   HAD 5  
HAD OH  OH  O 0 1 N N N -6.174 53.853 47.239 -1.123 -2.948 -0.573 OH  HAD 6  
HAD C   C   C 0 1 N N N -7.189 52.288 45.701 -2.366 -0.886 -0.954 C   HAD 7  
HAD O   O   O 0 1 N N N -6.140 51.700 45.511 -2.475 0.328  -1.090 O   HAD 8  
HAD OXT OXT O 0 1 N N N ?      ?      ?      -3.447 -1.712 -1.033 OXT HAD 9  
HAD H11 1H1 H 0 1 N N N -9.216 53.595 47.767 0.082  0.003  -1.211 H11 HAD 10 
HAD H12 2H1 H 0 1 N N N -9.280 53.767 46.076 0.868  -1.591 -0.947 H12 HAD 11 
HAD HO2 HO2 H 0 1 N N N -7.089 56.875 46.833 1.687  0.328  1.903  HO2 HAD 12 
HAD HO  HO  H 0 1 N N N -5.756 53.288 47.921 -0.989 -3.217 -1.498 HO  HAD 13 
HAD HXT HXT H 0 1 N N N 0.099  -0.602 -0.727 -4.275 -1.214 -1.205 HXT HAD 14 
# 
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 
HAD C1  C2  SING N N 1  
HAD C1  N   SING N N 2  
HAD C1  H11 SING N N 3  
HAD C1  H12 SING N N 4  
HAD C2  O1  DOUB N N 5  
HAD C2  O2  SING N N 6  
HAD O2  HO2 SING N N 7  
HAD N   OH  SING N N 8  
HAD N   C   SING N N 9  
HAD OH  HO  SING N N 10 
HAD C   O   DOUB N N 11 
HAD C   OXT SING N N 12 
HAD OXT HXT SING N N 13 
# 
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 
HAD SMILES           ACDLabs              10.04 O=C(O)CN(O)C(=O)O                                                 
HAD InChI            InChI                1.02b InChI=1/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)/f/h5,7H 
HAD InChIKey         InChI                1.02b LJSQPIOQKDFEKE-AOTPWWKUCS                                         
HAD SMILES_CANONICAL CACTVS               3.341 ON(CC(O)=O)C(O)=O                                                 
HAD SMILES           CACTVS               3.341 ON(CC(O)=O)C(O)=O                                                 
HAD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)O)N(C(=O)O)O                                               
HAD SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)O)N(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 
HAD "SYSTEMATIC NAME" ACDLabs              10.04 N-carboxy-N-hydroxyglycine               
HAD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(carboxy-hydroxy-amino)ethanoic acid" 
# 
