data_89V # _chem_comp.id 89V _chem_comp.name "(2S)-2,3-dihydroxy-3-methylbutanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-13 _chem_comp.pdbx_modified_date 2017-01-26 _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 134.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 89V _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 5UIA _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 89V OXT O1 O 0 1 N N N 17.358 -27.239 11.264 -1.712 -1.357 -0.344 OXT 89V 1 89V C C1 C 0 1 N N N 16.296 -26.977 10.659 -1.392 -0.071 -0.131 C 89V 2 89V O O2 O 0 1 N N N 15.212 -27.523 10.953 -2.148 0.647 0.479 O 89V 3 89V CA C2 C 0 1 N N S 16.277 -25.935 9.570 -0.088 0.477 -0.653 CA 89V 4 89V CB C3 C 0 1 N N N 16.030 -26.489 8.140 1.077 -0.216 0.057 CB 89V 5 89V CG2 C4 C 0 1 N N N 15.230 -25.448 7.372 2.395 0.426 -0.381 CG2 89V 6 89V CG1 C5 C 0 1 N N N 15.299 -27.829 8.034 0.914 -0.066 1.571 CG1 89V 7 89V O1 O3 O 0 1 N N N 17.255 -26.701 7.424 1.086 -1.604 -0.286 O1 89V 8 89V O2 O4 O 0 1 N N N 17.505 -25.191 9.634 -0.029 1.883 -0.404 O2 89V 9 89V H1 H1 H 0 1 N N N 17.187 -27.886 11.939 -2.559 -1.663 0.010 H1 89V 10 89V H2 H2 H 0 1 N N N 15.448 -25.247 9.791 -0.021 0.294 -1.725 H2 89V 11 89V H3 H3 H 0 1 N N N 14.280 -25.258 7.892 2.388 1.484 -0.119 H3 89V 12 89V H4 H4 H 0 1 N N N 15.808 -24.514 7.311 3.225 -0.068 0.125 H4 89V 13 89V H5 H5 H 0 1 N N N 15.024 -25.819 6.357 2.511 0.319 -1.459 H5 89V 14 89V H6 H6 H 0 1 N N N 15.861 -28.598 8.584 -0.025 -0.523 1.882 H6 89V 15 89V H7 H7 H 0 1 N N N 14.292 -27.732 8.466 1.744 -0.559 2.076 H7 89V 16 89V H8 H8 H 0 1 N N N 15.218 -28.120 6.976 0.907 0.992 1.832 H8 89V 17 89V H9 H9 H 0 1 N N N 17.780 -27.349 7.879 1.800 -2.106 0.129 H9 89V 18 89V H10 H10 H 0 1 N N N 17.632 -24.864 10.517 -0.084 2.119 0.532 H10 89V 19 # 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 89V CG2 CB SING N N 1 89V O1 CB SING N N 2 89V CG1 CB SING N N 3 89V CB CA SING N N 4 89V CA O2 SING N N 5 89V CA C SING N N 6 89V C O DOUB N N 7 89V C OXT SING N N 8 89V OXT H1 SING N N 9 89V CA H2 SING N N 10 89V CG2 H3 SING N N 11 89V CG2 H4 SING N N 12 89V CG2 H5 SING N N 13 89V CG1 H6 SING N N 14 89V CG1 H7 SING N N 15 89V CG1 H8 SING N N 16 89V O1 H9 SING N N 17 89V O2 H10 SING N N 18 # 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 89V SMILES ACDLabs 12.01 "OC(=O)C(O)C(C)(C)O" 89V InChI InChI 1.03 "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m1/s1" 89V InChIKey InChI 1.03 JTEYKUFKXGDTEU-GSVOUGTGSA-N 89V SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)[C@H](O)C(O)=O" 89V SMILES CACTVS 3.385 "CC(C)(O)[CH](O)C(O)=O" 89V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)([C@@H](C(=O)O)O)O" 89V SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(C(=O)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 89V "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,3-dihydroxy-3-methylbutanoic acid" 89V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-3-methyl-2,3-bis(oxidanyl)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 89V "Create component" 2017-01-13 RCSB 89V "Initial release" 2017-02-01 RCSB #