data_AEI
# 
_chem_comp.id                                    AEI 
_chem_comp.name                                  "THREONINE-ASPARTIC ESTER" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H16 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ASP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        236.222 
_chem_comp.one_letter_code                       D 
_chem_comp.three_letter_code                     AEI 
_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        4ECA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
AEI N    N    N 0 1 N N N 29.143 69.646 23.944 0.643  -1.483 3.493  N    AEI 1  
AEI CA   CA   C 0 1 N N S 28.073 70.323 24.720 0.239  -0.094 3.240  CA   AEI 2  
AEI C    C    C 0 1 N N N 28.663 71.311 25.744 -1.259 -0.025 3.094  C    AEI 3  
AEI O    O    O 0 1 N N N 28.047 72.338 26.091 -1.867 -0.973 2.656  O    AEI 4  
AEI OXT  OXT  O 0 1 N Y N 29.851 70.936 26.234 -1.918 1.087  3.452  OXT  AEI 5  
AEI CB   CB   C 0 1 N N R 27.200 69.254 25.511 0.900  0.402  1.953  CB   AEI 6  
AEI CG2  CG2  C 0 1 N N N 26.162 69.906 26.370 2.421  0.333  2.101  CG2  AEI 7  
AEI OG1  OG1  O 0 1 N N N 26.577 68.338 24.598 0.490  -0.419 0.859  OG1  AEI 8  
AEI CD   CD   C 0 1 N N R 27.311 67.270 24.047 0.503  0.407  -0.306 CD   AEI 9  
AEI OE1  OE1  O 0 1 N N N 28.470 67.023 24.359 1.823  0.911  -0.517 OE1  AEI 10 
AEI CE2  CE2  C 0 1 N N N 26.619 66.321 23.080 0.071  -0.416 -1.520 CE2  AEI 11 
AEI CZ   CZ   C 0 1 N N S 26.906 66.646 21.625 0.085  0.468  -2.768 CZ   AEI 12 
AEI NH1  NH1  N 0 1 N N N 26.194 65.709 20.726 -0.844 1.590  -2.583 NH1  AEI 13 
AEI CH2  CH2  C 0 1 N N N 28.336 66.320 21.306 -0.340 -0.343 -3.965 CH2  AEI 14 
AEI OT1  OT1  O 0 1 N N N 29.105 67.256 21.060 -1.508 -0.405 -4.269 OT1  AEI 15 
AEI OT2  OT2  O 0 1 N N N 28.631 65.114 21.244 0.578  -0.997 -4.693 OT2  AEI 16 
AEI H    1HN  H 0 1 N N N 28.752 68.991 23.265 1.652  -1.499 3.481  H    AEI 17 
AEI H2   2HN  H 0 1 N Y N 29.818 69.190 24.557 0.334  -2.024 2.700  H2   AEI 18 
AEI HA   HA   H 0 1 N N N 27.439 70.878 23.989 0.552  0.532  4.075  HA   AEI 19 
AEI HXT  HXT  H 0 1 N Y N 30.214 71.545 26.865 -2.879 1.131  3.358  HXT  AEI 20 
AEI HB   HB   H 0 1 N N N 27.892 68.692 26.180 0.600  1.433  1.765  HB   AEI 21 
AEI HG21 1HG  H 0 0 N N N 25.550 69.156 26.924 2.721  -0.697 2.289  HG21 AEI 22 
AEI HG22 2HG  H 0 0 N N N 26.619 70.649 27.064 2.892  0.687  1.184  HG22 AEI 23 
AEI HG23 3HG  H 0 0 N N N 25.517 70.594 25.775 2.734  0.960  2.936  HG23 AEI 24 
AEI HD   HD   H 0 1 N N N 27.766 68.276 23.892 -0.186 1.240  -0.168 HD   AEI 25 
AEI HE1  HOE  H 0 1 N N N 28.965 66.302 23.987 2.400  0.144  -0.634 HE1  AEI 26 
AEI HE22 1HE2 H 0 0 N N N 26.876 65.260 23.309 0.760  -1.249 -1.658 HE22 AEI 27 
AEI HE23 2HE2 H 0 0 N N N 25.521 66.287 23.271 -0.935 -0.801 -1.359 HE23 AEI 28 
AEI HZ   HZ   H 0 1 N N N 26.621 67.715 21.485 1.092  0.853  -2.930 HZ   AEI 29 
AEI HH11 1HN1 H 0 0 N N N 26.386 65.927 19.748 -1.758 1.189  -2.437 HH11 AEI 30 
AEI HH12 2HN1 H 0 0 N N N 25.192 65.689 20.917 -0.585 2.042  -1.718 HH12 AEI 31 
AEI HOT  HOT  H 0 1 N N N 29.536 64.907 21.042 0.305  -1.518 -5.461 HOT  AEI 32 
# 
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 
AEI N   CA   SING N N 1  
AEI N   H    SING N N 2  
AEI N   H2   SING N N 3  
AEI CA  C    SING N N 4  
AEI CA  CB   SING N N 5  
AEI CA  HA   SING N N 6  
AEI C   O    DOUB N N 7  
AEI C   OXT  SING N N 8  
AEI OXT HXT  SING N N 9  
AEI CB  CG2  SING N N 10 
AEI CB  OG1  SING N N 11 
AEI CB  HB   SING N N 12 
AEI CG2 HG21 SING N N 13 
AEI CG2 HG22 SING N N 14 
AEI CG2 HG23 SING N N 15 
AEI OG1 CD   SING N N 16 
AEI CD  OE1  SING N N 17 
AEI CD  CE2  SING N N 18 
AEI CD  HD   SING N N 19 
AEI OE1 HE1  SING N N 20 
AEI CE2 CZ   SING N N 21 
AEI CE2 HE22 SING N N 22 
AEI CE2 HE23 SING N N 23 
AEI CZ  NH1  SING N N 24 
AEI CZ  CH2  SING N N 25 
AEI CZ  HZ   SING N N 26 
AEI NH1 HH11 SING N N 27 
AEI NH1 HH12 SING N N 28 
AEI CH2 OT1  DOUB N N 29 
AEI CH2 OT2  SING N N 30 
AEI OT2 HOT  SING N N 31 
# 
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 
AEI SMILES           ACDLabs              10.04 "O=C(O)C(N)C(OC(O)CC(N)C(=O)O)C"                                                                                                  
AEI InChI            InChI                1.02b "InChI=1/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,5-,6+/m1/s1/f/h12,14H" 
AEI InChIKey         InChI                1.02b VCAYFLVMRCFGDV-JJVIWNJFDK                                                                                                         
AEI SMILES_CANONICAL CACTVS               3.341 "C[C@@H](O[C@@H](O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O"                                                                                
AEI SMILES           CACTVS               3.341 "C[CH](O[CH](O)C[CH](N)C(O)=O)[CH](N)C(O)=O"                                                                                      
AEI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C(=O)O)N)OC(C[C@@H](C(=O)O)N)O"                                                                                    
AEI SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)O)N)OC(CC(C(=O)O)N)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 
AEI "SYSTEMATIC NAME" ACDLabs              10.04 "O-[(1R,3S)-3-amino-3-carboxy-1-hydroxypropyl]-L-threonine"                              
AEI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-[(2R,3S)-3-amino-4-hydroxy-4-oxo-butan-2-yl]oxy-4-hydroxy-butanoic acid" 
# 
