data_THE
# 
_chem_comp.id                                    THE 
_chem_comp.name                                  "THREONATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C4 H7 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_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                        135.095 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     THE 
_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        1XIJ 
_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 
THE C1  C1  C 0  1 N N N 32.476 31.865 57.630 2.062  0.325  -0.449 C1  THE 1  
THE C2  C2  C 0  1 N N R 33.492 33.042 57.508 0.759  -0.394 -0.095 C2  THE 2  
THE C3  C3  C 0  1 N N S 34.986 32.476 57.539 -0.427 0.402  -0.643 C3  THE 3  
THE C4  C4  C 0  1 N N N 35.834 33.613 57.079 -1.714 -0.239 -0.191 C4  THE 4  
THE O1  O1  O 0  1 N N N 32.598 31.088 56.442 3.174  -0.474 -0.040 O1  THE 5  
THE O2  O2  O 0  1 N N N 33.187 33.797 58.760 0.645  -0.502 1.325  O2  THE 6  
THE O3  O3  O 0  1 N N N 35.391 31.841 58.792 -0.367 1.744  -0.156 O3  THE 7  
THE O4  O4  O 0  1 N N N 35.715 34.727 57.509 -2.497 0.389  0.595  O4  THE 8  
THE O5  O5  O -1 1 N N N 36.874 33.674 56.441 -2.019 -1.410 -0.594 O5  THE 9  
THE H11 1H1 H 0  1 N N N 32.607 31.266 58.561 2.098  1.286  0.065  H11 THE 10 
THE H12 2H1 H 0  1 N N N 31.432 32.204 57.826 2.108  0.487  -1.526 H12 THE 11 
THE H2  H2  H 0  1 N N N 33.412 33.644 56.573 0.763  -1.390 -0.536 H2  THE 12 
THE H3  H3  H 0  1 N N N 35.100 31.599 56.859 -0.388 0.409  -1.732 H3  THE 13 
THE HO1 HO1 H 0  1 N N N 31.979 30.371 56.516 3.973  0.014  -0.281 HO1 THE 14 
THE HO2 HO2 H 0  1 N N N 33.805 34.513 58.685 0.645  0.399  1.675  HO2 THE 15 
THE HO3 HO3 H 0  1 N N N 36.279 31.504 58.810 -0.404 1.693  0.809  HO3 THE 16 
# 
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 
THE C1 C2  SING N N 1  
THE C1 O1  SING N N 2  
THE C1 H11 SING N N 3  
THE C1 H12 SING N N 4  
THE C2 C3  SING N N 5  
THE C2 O2  SING N N 6  
THE C2 H2  SING N N 7  
THE C3 C4  SING N N 8  
THE C3 O3  SING N N 9  
THE C3 H3  SING N N 10 
THE C4 O4  DOUB N N 11 
THE C4 O5  SING N N 12 
THE O1 HO1 SING N N 13 
THE O2 HO2 SING N N 14 
THE O3 HO3 SING N N 15 
# 
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 
THE SMILES           ACDLabs              10.04 [O-]C(=O)C(O)C(O)CO                                                                  
THE InChI            InChI                1.02b InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1/fC4H7O5/q-1 
THE InChIKey         InChI                1.02b JPIJQSOTBSSVTP-QUTSAYHJDL                                                            
THE SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@H](O)C([O-])=O                                                         
THE SMILES           CACTVS               3.341 OC[CH](O)[CH](O)C([O-])=O                                                            
THE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@@H](C(=O)[O-])O)O)O                                                       
THE SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(=O)[O-])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 
THE "SYSTEMATIC NAME" ACDLabs              10.04 (2S,3R)-2,3,4-trihydroxybutanoate 
THE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R)-2,3,4-trihydroxybutanoate 
# 
