data_HBS
# 
_chem_comp.id                                    HBS 
_chem_comp.name                                  S,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                     HBS 
_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 
HBS C4  C4  C 0 1 N N N 11.050 0.597  3.204  -1.159 1.328  0.554  C4  HBS 1  
HBS C3  C3  C 0 1 N N S 10.740 1.283  1.875  -0.664 0.240  -0.401 C3  HBS 2  
HBS O7  O7  O 0 1 N N N 9.828  2.342  2.157  -1.523 -0.899 -0.312 O7  HBS 3  
HBS C2  C2  C 0 1 N N N 10.172 0.331  0.834  0.740  -0.158 -0.025 C2  HBS 4  
HBS C1  C1  C 0 1 N N N 8.846  -0.324 1.068  1.895  0.751  -0.354 C1  HBS 5  
HBS O2  O2  O 0 1 N N N 10.787 0.115  -0.216 0.939  -1.207 0.541  O2  HBS 6  
HBS H41 1H4 H 0 1 N N N 10.137 0.257  3.745  -0.505 2.196  0.486  H41 HBS 7  
HBS H42 2H4 H 0 1 N N N 11.763 -0.231 2.984  -2.175 1.616  0.281  H42 HBS 8  
HBS H43 3H4 H 0 1 N N N 11.423 1.301  3.984  -1.152 0.946  1.575  H43 HBS 9  
HBS H3  H3  H 0 1 N N N 11.685 1.671  1.428  -0.672 0.622  -1.422 H3  HBS 10 
HBS HO7 HO7 H 0 1 N N N 9.635  2.769  1.330  -2.409 -0.602 -0.561 HO7 HBS 11 
HBS H11 1H1 H 0 1 N N N 8.090  0.470  1.271  1.523  1.642  -0.859 H11 HBS 12 
HBS H12 2H1 H 0 1 N N N 8.430  -1.022 0.305  2.403  1.041  0.566  H12 HBS 13 
HBS H13 3H1 H 0 1 N N N 8.881  -0.853 2.049  2.594  0.229  -1.006 H13 HBS 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 
HBS C4 C3  SING N N 1  
HBS C4 H41 SING N N 2  
HBS C4 H42 SING N N 3  
HBS C4 H43 SING N N 4  
HBS C3 O7  SING N N 5  
HBS C3 C2  SING N N 6  
HBS C3 H3  SING N N 7  
HBS O7 HO7 SING N N 8  
HBS C2 C1  SING N N 9  
HBS C2 O2  DOUB N N 10 
HBS C1 H11 SING N N 11 
HBS C1 H12 SING N N 12 
HBS 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 
HBS SMILES           ACDLabs              10.04 O=C(C)C(O)C                                       
HBS InChI            InChI                1.02b InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1 
HBS InChIKey         InChI                1.02b ROWKJAVDOGWPAT-VKHMYHEABN                         
HBS SMILES_CANONICAL CACTVS               3.341 C[C@H](O)C(C)=O                                   
HBS SMILES           CACTVS               3.341 C[CH](O)C(C)=O                                    
HBS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)C)O                                  
HBS 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 
HBS "SYSTEMATIC NAME" ACDLabs              10.04 (3S)-3-hydroxybutan-2-one 
HBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-3-hydroxybutan-2-one 
# 
