data_HBR
# 
_chem_comp.id                                    HBR 
_chem_comp.name                                  R,3-HYDROXYBUTAN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAS 
_chem_comp.formula                               "C4 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-21 
_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                        88.105 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HBR 
_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        1P28 
_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 
HBR C4  C4  C 0 1 N N N 10.700 0.875  2.877  -1.235 -0.631 1.243  C4  HBR 1  
HBR C3  C3  C 0 1 N N R 9.870  0.973  1.597  -0.287 0.415  0.655  C3  HBR 2  
HBR O7  O7  O 0 1 N N N 9.787  2.348  1.237  0.871  0.526  1.483  O7  HBR 3  
HBR C2  C2  C 0 1 N N N 10.459 0.163  0.462  0.124  -0.003 -0.732 C2  HBR 4  
HBR C1  C1  C 0 1 N N N 9.844  -1.168 0.140  -0.689 0.432  -1.923 C1  HBR 5  
HBR O2  O2  O 0 1 N N N 11.414 0.585  -0.195 1.107  -0.687 -0.890 O2  HBR 6  
HBR H41 1H4 H 0 1 N N N 10.304 1.515  3.700  -1.533 -0.329 2.246  H41 HBR 7  
HBR H42 2H4 H 0 1 N N N 10.765 -0.202 3.159  -2.119 -0.716 0.611  H42 HBR 8  
HBR H43 3H4 H 0 1 N N N 11.700 1.359  2.782  -0.728 -1.595 1.289  H43 HBR 9  
HBR H3  H3  H 0 1 N N N 8.857  0.548  1.789  -0.794 1.379  0.608  H3  HBR 10 
HBR HO7 HO7 H 0 1 N N N 9.271  2.409  0.442  1.289  -0.345 1.497  HO7 HBR 11 
HBR H11 1H1 H 0 1 N N N 8.753  -1.029 -0.042 -0.240 0.036  -2.834 H11 HBR 12 
HBR H12 2H1 H 0 1 N N N 10.278 -1.765 -0.696 -1.706 0.054  -1.826 H12 HBR 13 
HBR H13 3H1 H 0 1 N N N 9.830  -1.794 1.063  -0.709 1.521  -1.972 H13 HBR 14 
# 
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 
HBR C4 C3  SING N N 1  
HBR C4 H41 SING N N 2  
HBR C4 H42 SING N N 3  
HBR C4 H43 SING N N 4  
HBR C3 O7  SING N N 5  
HBR C3 C2  SING N N 6  
HBR C3 H3  SING N N 7  
HBR O7 HO7 SING N N 8  
HBR C2 C1  SING N N 9  
HBR C2 O2  DOUB N N 10 
HBR C1 H11 SING N N 11 
HBR C1 H12 SING N N 12 
HBR C1 H13 SING N N 13 
# 
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 
HBR SMILES           ACDLabs              10.04 O=C(C)C(O)C                                       
HBR InChI            InChI                1.02b InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1 
HBR InChIKey         InChI                1.02b ROWKJAVDOGWPAT-GSVOUGTGBI                         
HBR SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)C(C)=O                                  
HBR SMILES           CACTVS               3.341 C[CH](O)C(C)=O                                    
HBR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C(=O)C)O                                   
HBR SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)C)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 
HBR "SYSTEMATIC NAME" ACDLabs              10.04 (3R)-3-hydroxybutan-2-one 
HBR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R)-3-hydroxybutan-2-one 
# 
