data_HBU
# 
_chem_comp.id                                    HBU 
_chem_comp.name                                  "4-[HYDROXY-[METHYL-PHOSPHINOYL]]-3-OXO-BUTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-23 
_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                        180.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HBU 
_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        1HYO 
_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 
HBU O1   O1   O 0 1 N N N 47.433 44.745 61.884 -0.456 -0.038 -4.318 O1   HBU 1  
HBU C2   C2   C 0 1 N N N 47.603 43.551 62.116 -0.049 -0.004 -3.039 C2   HBU 2  
HBU O3   O3   O 0 1 N N N 47.117 43.104 63.127 1.128  0.069  -2.782 O3   HBU 3  
HBU C4   C4   C 0 1 N N N 48.380 42.723 61.112 -1.062 -0.058 -1.925 C4   HBU 4  
HBU C5   C5   C 0 1 N N N 47.974 42.967 59.670 -0.351 -0.004 -0.597 C5   HBU 5  
HBU O8   O8   O 0 1 N N N 48.073 43.991 59.067 0.853  0.069  -0.560 O8   HBU 6  
HBU C9   C9   C 0 1 N N N 47.317 41.806 58.922 -1.143 -0.043 0.683  C9   HBU 7  
HBU P10  P10  P 0 1 N N R 45.482 42.078 58.977 -0.004 0.036  2.105  P10  HBU 8  
HBU O13  O13  O 0 1 N N N 45.115 43.038 57.908 0.773  1.294  2.043  O13  HBU 9  
HBU O14  O14  O 0 1 N N N 45.112 42.528 60.326 1.002  -1.219 2.057  O14  HBU 10 
HBU C15  C15  C 0 1 N N N 44.868 40.586 58.729 -0.962 -0.010 3.655  C15  HBU 11 
HBU HO11 1HO1 H 0 0 N N N 47.815 45.096 61.088 0.192  -0.004 -5.033 HO11 HBU 12 
HBU HC41 1HC4 H 0 0 N N N 49.476 42.876 61.242 -1.631 -0.985 -1.995 HC41 HBU 13 
HBU HC42 2HC4 H 0 0 N N N 48.311 41.638 61.360 -1.740 0.791  -2.008 HC42 HBU 14 
HBU HC91 1HC9 H 0 0 N N N 47.707 41.679 57.885 -1.715 -0.970 0.729  HC91 HBU 15 
HBU HC92 2HC9 H 0 0 N N N 47.621 40.807 59.314 -1.824 0.806  0.715  HC92 HBU 16 
HBU H141 1H14 H 0 0 N N N 44.172 42.667 60.354 0.456  -2.016 2.099  H141 HBU 17 
HBU H151 1H15 H 0 0 N N N 43.765 40.749 58.762 -0.281 0.037  4.505  H151 HBU 18 
HBU H152 2H15 H 0 0 N N N 45.233 40.084 57.802 -1.644 0.839  3.687  H152 HBU 19 
HBU H153 3H15 H 0 0 N N N 45.241 39.809 59.436 -1.535 -0.937 3.700  H153 HBU 20 
# 
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 
HBU O1  C2   SING N N 1  
HBU O1  HO11 SING N N 2  
HBU C2  O3   DOUB N N 3  
HBU C2  C4   SING N N 4  
HBU C4  C5   SING N N 5  
HBU C4  HC41 SING N N 6  
HBU C4  HC42 SING N N 7  
HBU C5  O8   DOUB N N 8  
HBU C5  C9   SING N N 9  
HBU C9  P10  SING N N 10 
HBU C9  HC91 SING N N 11 
HBU C9  HC92 SING N N 12 
HBU P10 O13  DOUB N N 13 
HBU P10 O14  SING N N 14 
HBU P10 C15  SING N N 15 
HBU O14 H141 SING N N 16 
HBU C15 H151 SING N N 17 
HBU C15 H152 SING N N 18 
HBU C15 H153 SING N N 19 
# 
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 
HBU SMILES           ACDLabs              10.04 O=C(CC(=O)O)CP(=O)(O)C                                                      
HBU InChI            InChI                1.02b InChI=1/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H 
HBU InChIKey         InChI                1.02b MZTALSPOBPYJPG-AUDIXQRPCP                                                   
HBU SMILES_CANONICAL CACTVS               3.341 C[P@](O)(=O)CC(=O)CC(O)=O                                                   
HBU SMILES           CACTVS               3.341 C[P](O)(=O)CC(=O)CC(O)=O                                                    
HBU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[P@](=O)(CC(=O)CC(=O)O)O                                                   
HBU SMILES           "OpenEye OEToolkits" 1.5.0 CP(=O)(CC(=O)CC(=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 
HBU "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(R)-hydroxy(methyl)phosphoryl]-3-oxobutanoic acid" 
HBU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(hydroxy-methyl-phosphoryl)-3-oxo-butanoic acid"    
# 
