data_DA3
# 
_chem_comp.id                                    DA3 
_chem_comp.name                                  
;(2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPANOIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 N2 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                        202.165 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DA3 
_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        3DAP 
_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 
DA3 N1   N1   N 0 1 N N N 13.363 32.896 38.011 -0.091 1.769  2.545  N1   DA3 1  
DA3 C2   C2   C 0 1 N N S 12.084 32.211 38.221 -0.327 0.327  2.395  C2   DA3 2  
DA3 C1   C1   C 0 1 N N N 12.262 30.683 38.326 0.034  -0.377 3.677  C1   DA3 3  
DA3 O1   O1   O 0 1 N N N 13.448 30.188 38.431 0.900  0.071  4.389  O1   DA3 4  
DA3 O2   O2   O 0 1 N N N 11.262 29.939 38.303 -0.606 -1.503 4.027  O2   DA3 5  
DA3 O3   O3   O 0 1 N N N 11.036 34.783 38.047 -1.189 0.206  -0.432 O3   DA3 6  
DA3 O4   O4   O 0 1 N N N 8.532  33.596 41.558 1.390  -0.334 -4.175 O4   DA3 7  
DA3 N2   N2   N 0 1 N N N 10.901 35.001 39.379 -1.221 0.113  -1.843 N2   DA3 8  
DA3 C3   C3   C 0 1 N N N 11.059 32.652 37.127 0.535  -0.214 1.254  C3   DA3 9  
DA3 C4   C4   C 0 1 N N S 10.132 33.827 37.542 0.168  0.500  -0.047 C4   DA3 10 
DA3 C5   C5   C 0 1 N N N 9.273  33.471 38.783 0.967  -0.075 -1.240 C5   DA3 11 
DA3 C6   C6   C 0 1 N N N 9.918  34.324 39.821 -0.051 -0.048 -2.363 C6   DA3 12 
DA3 C7   C7   C 0 1 N N N 9.435  34.343 41.253 0.243  -0.185 -3.801 C7   DA3 13 
DA3 O5   O5   O 0 1 N N N 9.911  35.100 42.095 -0.757 -0.144 -4.702 O5   DA3 14 
DA3 HN11 1HN1 H 0 0 N N N 13.245 33.906 37.941 -0.245 2.184  1.639  HN11 DA3 15 
DA3 HN12 2HN1 H 0 0 N N N 13.854 32.523 37.198 0.889  1.882  2.753  HN12 DA3 16 
DA3 H2   H2   H 0 1 N N N 11.662 32.518 39.206 -1.379 0.153  2.169  H2   DA3 17 
DA3 HO2  HO2  H 0 1 N N N 11.371 28.997 38.367 -0.374 -1.956 4.850  HO2  DA3 18 
DA3 H31  1H3  H 0 1 N N N 11.588 32.894 36.176 1.587  -0.040 1.480  H31  DA3 19 
DA3 H32  2H3  H 0 1 N N N 10.451 31.779 36.792 0.360  -1.284 1.142  H32  DA3 20 
DA3 H4   H4   H 0 1 N N N 9.477  34.121 36.689 0.324  1.576  0.043  H4   DA3 21 
DA3 H51  1H5  H 0 1 N N N 8.173  33.609 38.662 1.821  0.560  -1.477 H51  DA3 22 
DA3 H52  2H5  H 0 1 N N N 9.206  32.384 39.026 1.289  -1.096 -1.033 H52  DA3 23 
DA3 HO5  HO5  H 0 1 N N N 10.619 35.686 41.855 -0.564 -0.233 -5.645 HO5  DA3 24 
# 
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 
DA3 N1 C2   SING N N 1  
DA3 N1 HN11 SING N N 2  
DA3 N1 HN12 SING N N 3  
DA3 C2 C1   SING N N 4  
DA3 C2 C3   SING N N 5  
DA3 C2 H2   SING N N 6  
DA3 C1 O1   DOUB N N 7  
DA3 C1 O2   SING N N 8  
DA3 O2 HO2  SING N N 9  
DA3 O3 N2   SING N N 10 
DA3 O3 C4   SING N N 11 
DA3 O4 C7   DOUB N N 12 
DA3 N2 C6   DOUB N N 13 
DA3 C3 C4   SING N N 14 
DA3 C3 H31  SING N N 15 
DA3 C3 H32  SING N N 16 
DA3 C4 C5   SING N N 17 
DA3 C4 H4   SING N N 18 
DA3 C5 C6   SING N N 19 
DA3 C5 H51  SING N N 20 
DA3 C5 H52  SING N N 21 
DA3 C6 C7   SING N N 22 
DA3 C7 O5   SING N N 23 
DA3 O5 HO5  SING N N 24 
# 
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 
DA3 SMILES           ACDLabs              10.04 O=C(O)C1=NOC(CC(C(=O)O)N)C1                                                                                   
DA3 InChI            InChI                1.02b InChI=1/C7H10N2O5/c8-4(6(10)11)1-3-2-5(7(12)13)9-14-3/h3-4H,1-2,8H2,(H,10,11)(H,12,13)/t3-,4-/m0/s1/f/h10,12H 
DA3 InChIKey         InChI                1.02b AUXNPKGXCSBLJK-VYAQQDEJDY                                                                                     
DA3 SMILES_CANONICAL CACTVS               3.341 N[C@@H](C[C@H]1CC(=NO1)C(O)=O)C(O)=O                                                                          
DA3 SMILES           CACTVS               3.341 N[CH](C[CH]1CC(=NO1)C(O)=O)C(O)=O                                                                             
DA3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H](ON=C1C(=O)O)C[C@@H](C(=O)O)N                                                                         
DA3 SMILES           "OpenEye OEToolkits" 1.5.0 C1C(ON=C1C(=O)O)CC(C(=O)O)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 
DA3 "SYSTEMATIC NAME" ACDLabs              10.04 "(5S)-5-[(2S)-2-amino-2-carboxyethyl]-4,5-dihydroisoxazole-3-carboxylic acid"            
DA3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S)-5-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid" 
# 
