data_ALO
# 
_chem_comp.id                                    ALO 
_chem_comp.name                                  ALLO-THREONINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               THR 
_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                        119.119 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     ALO 
_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        1HDT 
_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 
ALO N    N    N 0 1 N N N 12.118 36.968 2.991 1.897  -0.339 0.228  N    ALO 1  
ALO CA   CA   C 0 1 N N S 10.692 36.612 2.915 0.439  -0.474 0.099  CA   ALO 2  
ALO CB   CB   C 0 1 N N S 9.718  37.838 3.020 -0.247 0.400  1.149  CB   ALO 3  
ALO CG2  CG2  C 0 1 N N N 9.917  38.615 4.339 0.183  -0.046 2.547  CG2  ALO 4  
ALO OG1  OG1  O 0 1 N N N 8.355  37.379 2.984 -1.665 0.269  1.023  OG1  ALO 5  
ALO C    C    C 0 1 N N N 10.376 35.757 1.682 0.014  -0.033 -1.277 C    ALO 6  
ALO O    O    O 0 1 N N N 10.936 35.963 0.612 0.646  0.814  -1.863 O    ALO 7  
ALO OXT  OXT  O 0 1 N Y N 9.529  34.750 1.889 -1.066 -0.582 -1.854 OXT  ALO 8  
ALO H    1HN  H 0 1 N N N 12.751 36.171 2.922 2.123  -0.544 1.189  H    ALO 9  
ALO H2   2HN  H 0 1 N Y N 12.307 37.503 3.838 2.112  0.635  0.080  H2   ALO 10 
ALO HA   HA   H 0 1 N N N 10.503 35.994 3.824 0.156  -1.515 0.251  HA   ALO 11 
ALO HB   HB   H 0 1 N N N 9.941  38.511 2.159 0.035  1.441  0.997  HB   ALO 12 
ALO HG21 1HG2 H 0 0 N N N 9.225  39.486 4.413 -0.306 0.576  3.295  HG21 ALO 13 
ALO HG22 2HG2 H 0 0 N N N 9.822  37.943 5.224 -0.099 -1.088 2.699  HG22 ALO 14 
ALO HG23 3HG2 H 0 0 N N N 10.979 38.927 4.470 1.265  0.052  2.643  HG23 ALO 15 
ALO HG1  HOG  H 0 1 N N N 7.765  38.121 3.047 -1.873 -0.664 1.165  HG1  ALO 16 
ALO HXT  HXT  H 0 1 N Y N 9.333  34.220 1.125 -1.338 -0.299 -2.738 HXT  ALO 17 
# 
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 
ALO N   CA   SING N N 1  
ALO N   H    SING N N 2  
ALO N   H2   SING N N 3  
ALO CA  CB   SING N N 4  
ALO CA  C    SING N N 5  
ALO CA  HA   SING N N 6  
ALO CB  CG2  SING N N 7  
ALO CB  OG1  SING N N 8  
ALO CB  HB   SING N N 9  
ALO CG2 HG21 SING N N 10 
ALO CG2 HG22 SING N N 11 
ALO CG2 HG23 SING N N 12 
ALO OG1 HG1  SING N N 13 
ALO C   O    DOUB N N 14 
ALO C   OXT  SING N N 15 
ALO OXT HXT  SING N N 16 
# 
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 
ALO SMILES           ACDLabs              10.04 "O=C(O)C(N)C(O)C"                                                             
ALO InChI            InChI                1.02b "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1/f/h7H" 
ALO InChIKey         InChI                1.02b AYFVYJQAPQTCCC-QPQCACJXDU                                                     
ALO SMILES_CANONICAL CACTVS               3.341 "C[C@H](O)[C@H](N)C(O)=O"                                                     
ALO SMILES           CACTVS               3.341 "C[CH](O)[CH](N)C(O)=O"                                                       
ALO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]([C@@H](C(=O)O)N)O"                                                   
ALO SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(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 
ALO "SYSTEMATIC NAME" ACDLabs              10.04 L-allothreonine                           
ALO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-amino-3-hydroxy-butanoic acid" 
# 
