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 
# 
