data_HIU
# 
_chem_comp.id                                    HIU 
_chem_comp.name                                  "(2R)-3-HYDROXY-2-METHYLPROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-HYDROXYISOBUTYRATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-29 
_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                        104.105 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HIU 
_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        ? 
_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 
HIU O1  O1  O 0 1 N N N 109.900 23.972 -109.457 2.227  0.500  -0.354 O1  HIU 1  
HIU C1  C1  C 0 1 N N N 109.837 22.897 -108.844 1.133  -0.225 -0.071 C1  HIU 2  
HIU O2  O2  O 0 1 N N N 110.054 22.966 -107.613 1.247  -1.338 0.384  O2  HIU 3  
HIU C2  C2  C 0 1 N N R 109.532 21.541 -109.597 -0.237 0.351  -0.321 C2  HIU 4  
HIU C3  C3  C 0 1 N N N 108.864 20.551 -108.653 -0.413 1.625  0.507  C3  HIU 5  
HIU C4  C4  C 0 1 N N N 110.871 20.983 -110.159 -1.301 -0.671 0.084  C4  HIU 6  
HIU O3  O3  O 0 1 N N N 111.828 21.056 -109.707 -2.595 -0.173 -0.260 O3  HIU 7  
HIU HO1 HO1 H 0 1 N N N 110.110 24.672 -108.850 3.107  0.130  -0.193 HO1 HIU 8  
HIU H2  H2  H 0 1 N N N 108.835 21.712 -110.430 -0.344 0.587  -1.379 H2  HIU 9  
HIU H31 1H3 H 0 1 N N N 107.896 20.956 -108.323 0.345  2.354  0.219  H31 HIU 10 
HIU H32 2H3 H 0 1 N N N 109.510 20.385 -107.778 -1.404 2.042  0.327  H32 HIU 11 
HIU H33 3H3 H 0 1 N N N 108.703 19.597 -109.176 -0.306 1.389  1.566  H33 HIU 12 
HIU H41 1H4 H 0 1 N N N 111.013 21.655 -111.018 -1.121 -1.610 -0.441 H41 HIU 13 
HIU H42 2H4 H 0 1 N N N 110.696 19.900 -110.242 -1.251 -0.841 1.159  H42 HIU 14 
HIU HO3 HO3 H 0 1 N N N 112.497 21.078 -110.382 -3.235 -0.846 0.011  HO3 HIU 15 
# 
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 
HIU O1 C1  SING N N 1  
HIU O1 HO1 SING N N 2  
HIU C1 O2  DOUB N N 3  
HIU C1 C2  SING N N 4  
HIU C2 C3  SING N N 5  
HIU C2 C4  SING N N 6  
HIU C2 H2  SING N N 7  
HIU C3 H31 SING N N 8  
HIU C3 H32 SING N N 9  
HIU C3 H33 SING N N 10 
HIU C4 O3  SING N N 11 
HIU C4 H41 SING N N 12 
HIU C4 H42 SING N N 13 
HIU O3 HO3 SING N N 14 
# 
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 
HIU SMILES           ACDLabs              10.04 O=C(O)C(C)CO                                                        
HIU InChI            InChI                1.02b InChI=1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H 
HIU InChIKey         InChI                1.02b DBXBTMSZEOQQDU-BOGZQWFHDF                                           
HIU SMILES_CANONICAL CACTVS               3.341 C[C@H](CO)C(O)=O                                                    
HIU SMILES           CACTVS               3.341 C[CH](CO)C(O)=O                                                     
HIU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](CO)C(=O)O                                                    
HIU SMILES           "OpenEye OEToolkits" 1.5.0 CC(CO)C(=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 
HIU "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-hydroxy-2-methylpropanoic acid"  
HIU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-3-hydroxy-2-methyl-propanoic acid" 
# 
