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 2011-06-04 _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 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" HBU InChI InChI 1.03 "InChI=1S/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)" HBU InChIKey InChI 1.03 MZTALSPOBPYJPG-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HBU "Create component" 2001-01-23 RCSB HBU "Modify descriptor" 2011-06-04 RCSB #