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 2020-06-17 _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 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" HIU InChI InChI 1.03 "InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1" HIU InChIKey InChI 1.03 DBXBTMSZEOQQDU-GSVOUGTGSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HIU "Create component" 2005-03-29 RCSB HIU "Modify descriptor" 2011-06-04 RCSB HIU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HIU _pdbx_chem_comp_synonyms.name 3-HYDROXYISOBUTYRATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##