data_HUI # _chem_comp.id HUI _chem_comp.name "(2S)-2-methyl-3-oxidanyl-propanoic 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 "(S)-3-hydroxyisobutyric acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-29 _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 HUI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5Y8I _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 HUI O2 O1 O 0 1 N N N 32.131 69.099 29.434 2.227 -0.503 -0.355 O2 HUI 1 HUI C1 C1 C 0 1 N N N 33.364 68.934 29.531 1.135 0.223 -0.071 C1 HUI 2 HUI O1 O2 O 0 1 N N N 34.205 69.286 28.678 1.251 1.337 0.384 O1 HUI 3 HUI C2 C2 C 0 1 N N S 33.860 68.215 30.806 -0.237 -0.350 -0.320 C2 HUI 4 HUI C3 C3 C 0 1 N N N 35.296 67.668 30.655 -0.414 -1.625 0.507 C3 HUI 5 HUI C4 C4 C 0 1 N N N 33.805 69.155 32.003 -1.299 0.674 0.085 C4 HUI 6 HUI O3 O3 O 0 1 N N N 32.523 68.913 32.608 -2.594 0.178 -0.258 O3 HUI 7 HUI H1 H1 H 0 1 N N N 31.933 69.533 28.612 3.085 -0.093 -0.178 H1 HUI 8 HUI H2 H2 H 0 1 N N N 33.189 67.365 31.002 -0.345 -0.586 -1.379 H2 HUI 9 HUI H3 H3 H 0 1 N N N 35.598 67.168 31.587 -0.306 -1.389 1.566 H3 HUI 10 HUI H4 H4 H 0 1 N N N 35.328 66.947 29.825 -1.406 -2.039 0.327 H4 HUI 11 HUI H5 H5 H 0 1 N N N 35.985 68.500 30.445 0.342 -2.354 0.218 H5 HUI 12 HUI H6 H6 H 0 1 N N N 34.616 68.927 32.711 -1.248 0.843 1.161 H6 HUI 13 HUI H7 H7 H 0 1 N N N 33.887 70.202 31.676 -1.118 1.612 -0.439 H7 HUI 14 HUI H8 H8 H 0 1 N N N 32.421 69.472 33.369 -3.318 0.777 -0.029 H8 HUI 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 HUI O1 C1 DOUB N N 1 HUI O2 C1 SING N N 2 HUI C1 C2 SING N N 3 HUI C3 C2 SING N N 4 HUI C2 C4 SING N N 5 HUI C4 O3 SING N N 6 HUI O2 H1 SING N N 7 HUI C2 H2 SING N N 8 HUI C3 H3 SING N N 9 HUI C3 H4 SING N N 10 HUI C3 H5 SING N N 11 HUI C4 H6 SING N N 12 HUI C4 H7 SING N N 13 HUI O3 H8 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 HUI InChI InChI 1.03 "InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1" HUI InChIKey InChI 1.03 DBXBTMSZEOQQDU-VKHMYHEASA-N HUI SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CO)C(O)=O" HUI SMILES CACTVS 3.385 "C[CH](CO)C(O)=O" HUI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](CO)C(=O)O" HUI SMILES "OpenEye OEToolkits" 2.0.6 "CC(CO)C(=O)O" # _pdbx_chem_comp_identifier.comp_id HUI _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-methyl-3-oxidanyl-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 HUI "Create component" 2017-08-29 PDBJ HUI "Initial release" 2018-07-11 RCSB HUI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HUI _pdbx_chem_comp_synonyms.name "(S)-3-hydroxyisobutyric acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##