data_A0A
# 
_chem_comp.id                                    A0A 
_chem_comp.name                                  "(2S)-2-AMINO-4-(FORMYLOXY)-4-OXOBUTANOIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C5 H7 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        161.113 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A0A 
_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        2VJM 
_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 
A0A N    N    N 0 1 N N N -22.150 -33.053 -7.457  -1.305 1.704  0.162  N    A0A 1  
A0A CA   CA   C 0 1 N N S -21.323 -33.736 -8.476  -1.359 0.322  -0.333 CA   A0A 2  
A0A C    C    C 0 1 N N N -20.352 -34.751 -7.876  -2.699 -0.280 0.003  C    A0A 3  
A0A O    O    O 0 1 N N N -20.636 -35.948 -7.860  -3.377 0.204  0.878  O    A0A 4  
A0A CB   CB   C 0 1 N N N -20.566 -32.691 -9.307  -0.251 -0.500 0.329  CB   A0A 5  
A0A CG   CG   C 0 1 N N N -21.421 -31.792 -10.184 1.093  0.027  -0.106 CG   A0A 6  
A0A OD1  OD1  O 0 1 N N N -22.638 -31.927 -10.294 1.157  0.964  -0.866 OD1  A0A 7  
A0A OD2  OD2  O 0 1 N N N -20.754 -30.702 -10.894 2.220  -0.546 0.353  OD2  A0A 8  
A0A CM1  CM1  C 0 1 N N N -20.957 -30.650 -12.342 3.386  -0.027 -0.074 CM1  A0A 9  
A0A OM2  OM2  O 0 1 N N N -22.036 -30.298 -12.805 4.432  -0.499 0.304  OM2  A0A 10 
A0A OXT  OXT  O 0 1 N Y N -19.199 -34.302 -7.382  -3.140 -1.355 -0.670 OXT  A0A 11 
A0A HN1  1HN  H 0 1 N N N -21.605 -32.899 -6.633  -1.432 1.735  1.162  HN1  A0A 12 
A0A HN2  2HN  H 0 1 N N N -22.465 -32.175 -7.817  -0.442 2.151  -0.107 HN2  A0A 13 
A0A HA   HA   H 0 1 N N N -22.005 -34.308 -9.122  -1.219 0.317  -1.414 HA   A0A 14 
A0A HBC1 1HBC H 0 0 N N N -19.876 -33.235 -9.969  -0.345 -1.544 0.030  HBC1 A0A 15 
A0A HBC2 2HBC H 0 0 N N N -20.077 -32.025 -8.580  -0.338 -0.423 1.412  HBC2 A0A 16 
A0A HM1  HM1  H 0 1 N N N -20.151 -30.923 -13.007 3.387  0.812  -0.754 HM1  A0A 17 
A0A HOT  HOT  H 0 1 N N N -18.692 -35.032 -7.047  -4.005 -1.705 -0.419 HOT  A0A 18 
# 
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 
A0A OD2 CG   SING N N 1  
A0A OD2 CM1  SING N N 2  
A0A CG  OD1  DOUB N N 3  
A0A CG  CB   SING N N 4  
A0A CB  CA   SING N N 5  
A0A CA  N    SING N N 6  
A0A CA  C    SING N N 7  
A0A C   O    DOUB N N 8  
A0A C   OXT  SING N N 9  
A0A OM2 CM1  DOUB N N 10 
A0A CM1 HM1  SING N N 11 
A0A CB  HBC1 SING N N 12 
A0A CB  HBC2 SING N N 13 
A0A CA  HA   SING N N 14 
A0A N   HN1  SING N N 15 
A0A N   HN2  SING N N 16 
A0A OXT HOT  SING N N 17 
# 
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 
A0A SMILES           ACDLabs              10.04 O=C(OC=O)CC(C(=O)O)N                                                          
A0A InChI            InChI                1.02b InChI=1/C5H7NO5/c6-3(5(9)10)1-4(8)11-2-7/h2-3H,1,6H2,(H,9,10)/t3-/m0/s1/f/h9H 
A0A InChIKey         InChI                1.02b GWMBYHNCVMJVDI-PJVXUWSXDU                                                     
A0A SMILES_CANONICAL CACTVS               3.341 N[C@@H](CC(=O)OC=O)C(O)=O                                                     
A0A SMILES           CACTVS               3.341 N[CH](CC(=O)OC=O)C(O)=O                                                       
A0A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)O)N)C(=O)OC=O                                                   
A0A SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(=O)O)N)C(=O)OC=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 
A0A "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-4-(formyloxy)-4-oxobutanoic acid (non-preferred name)" 
A0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methanoyloxy-4-oxo-butanoic acid"                    
# 
