data_MEV # _chem_comp.id MEV _chem_comp.name "(R)-MEVALONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 1999-07-08 _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 147.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MEV _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 1QAY _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 MEV C8 C8 C 0 1 N N N 85.222 127.665 109.755 -2.673 0.261 -0.042 C8 MEV 1 MEV O8 O8 O 0 1 N N N 84.519 128.906 109.621 -3.913 -0.449 -0.051 O8 MEV 2 MEV C2 C2 C 0 1 N N N 85.835 127.256 108.401 -1.514 -0.736 0.016 C2 MEV 3 MEV C3 C3 C 0 1 N N R 85.852 125.729 108.152 -0.187 0.024 0.025 C3 MEV 4 MEV O7 O7 O 0 1 N N N 86.558 125.446 106.937 -0.086 0.791 1.227 O7 MEV 5 MEV C4 C4 C 0 1 N N N 86.559 125.079 109.368 0.973 -0.972 -0.043 C4 MEV 6 MEV C5 C5 C 0 1 N N N 86.528 123.552 109.453 2.280 -0.223 -0.033 C5 MEV 7 MEV O3 O3 O 0 1 N N N 86.793 122.869 108.443 2.285 1.051 0.025 O3 MEV 8 MEV O4 O4 O -1 1 N N N 86.257 123.026 110.552 3.382 -0.863 -0.084 O4 MEV 9 MEV C6 C6 C 0 1 N N N 84.404 125.231 107.988 -0.126 0.960 -1.183 C6 MEV 10 MEV H81 1H8 H 0 1 N N N 85.987 127.703 110.565 -2.634 0.914 0.830 H81 MEV 11 MEV H82 2H8 H 0 1 N N N 84.575 126.862 110.180 -2.591 0.861 -0.949 H82 MEV 12 MEV HX2 HX2 H 0 1 N N N 84.141 129.158 110.455 -4.615 0.215 -0.088 HX2 MEV 13 MEV H21 1H2 H 0 1 N N N 85.320 127.783 107.563 -1.553 -1.389 -0.856 H21 MEV 14 MEV H22 2H2 H 0 1 N N N 86.859 127.681 108.291 -1.596 -1.336 0.922 H22 MEV 15 MEV HX HX H 0 1 N N N 86.568 124.508 106.784 -0.128 0.165 1.963 HX MEV 16 MEV H41 1H4 H 0 1 N N N 87.615 125.433 109.417 0.929 -1.639 0.819 H41 MEV 17 MEV H42 2H4 H 0 1 N N N 86.151 125.512 110.311 0.896 -1.557 -0.959 H42 MEV 18 MEV H61 1H6 H 0 1 N N N 84.416 124.130 107.808 0.820 1.502 -1.177 H61 MEV 19 MEV H62 2H6 H 0 1 N N N 83.757 125.513 108.851 -0.203 0.375 -2.100 H62 MEV 20 MEV H63 3H6 H 0 1 N N N 83.852 125.784 107.192 -0.952 1.670 -1.135 H63 MEV 21 # 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 MEV C8 O8 SING N N 1 MEV C8 C2 SING N N 2 MEV C8 H81 SING N N 3 MEV C8 H82 SING N N 4 MEV O8 HX2 SING N N 5 MEV C2 C3 SING N N 6 MEV C2 H21 SING N N 7 MEV C2 H22 SING N N 8 MEV C3 O7 SING N N 9 MEV C3 C4 SING N N 10 MEV C3 C6 SING N N 11 MEV O7 HX SING N N 12 MEV C4 C5 SING N N 13 MEV C4 H41 SING N N 14 MEV C4 H42 SING N N 15 MEV C5 O3 DOUB N N 16 MEV C5 O4 SING N N 17 MEV C6 H61 SING N N 18 MEV C6 H62 SING N N 19 MEV C6 H63 SING N N 20 # 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 MEV SMILES ACDLabs 10.04 "O=C([O-])CC(O)(C)CCO" MEV SMILES_CANONICAL CACTVS 3.341 "C[C@@](O)(CCO)CC([O-])=O" MEV SMILES CACTVS 3.341 "C[C](O)(CCO)CC([O-])=O" MEV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@](CCO)(CC(=O)[O-])O" MEV SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCO)(CC(=O)[O-])O" MEV InChI InChI 1.03 "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1" MEV InChIKey InChI 1.03 KJTLQQUUPVSXIM-ZCFIWIBFSA-M # 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 MEV "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3,5-dihydroxy-3-methylpentanoate" MEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3,5-dihydroxy-3-methyl-pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MEV "Create component" 1999-07-08 RCSB MEV "Modify descriptor" 2011-06-04 RCSB #