data_LME
# 
_chem_comp.id                                    LME 
_chem_comp.name                                  "(3R)-3-METHYL-L-GLUTAMIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H11 N O4" 
_chem_comp.mon_nstd_parent_comp_id               GLU 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-05 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        161.156 
_chem_comp.one_letter_code                       E 
_chem_comp.three_letter_code                     LME 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XT7 
_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 
LME N   N   N 0 1 N N N -7.673  -17.247 -4.828 -1.240 1.882  -0.035 N   LME 1  
LME CA  CA  C 0 1 N N S -7.596  -17.916 -3.525 -1.138 0.548  0.571  CA  LME 2  
LME CB  CB  C 0 1 N N R -7.247  -19.438 -3.656 0.119  -0.154 0.051  CB  LME 3  
LME C1  C1  C 0 1 N N N -5.791  -19.677 -4.123 0.093  -0.178 -1.479 C1  LME 4  
LME CG  CG  C 0 1 N N N -8.243  -20.189 -4.593 1.360  0.603  0.529  CG  LME 5  
LME CD  CD  C 0 1 N N N -9.677  -20.046 -4.143 2.597  -0.154 0.121  CD  LME 6  
LME OE1 OE1 O 0 1 N N N -10.064 -20.543 -2.936 2.497  -1.192 -0.488 OE1 LME 7  
LME OE2 OE2 O 0 1 N N N -10.510 -19.449 -4.880 3.811  0.325  0.436  OE2 LME 8  
LME C   C   C 0 1 N N N -6.794  -17.195 -2.449 -2.354 -0.264 0.205  C   LME 9  
LME OXT OXT O 0 1 N Y N ?       ?       ?      -2.690 -1.337 0.938  OXT LME 10 
LME O   O   O 0 1 N N N -6.528  -17.838 -1.395 -3.026 0.051  -0.749 O   LME 11 
LME H2  HN2 H 0 1 N Y N -8.573  -17.234 -5.260 -2.128 2.264  0.252  H2  LME 12 
LME H   HN  H 0 1 N N N -7.393  -16.297 -4.693 -1.292 1.745  -1.033 H   LME 13 
LME HA  HA  H 0 1 N N N -8.618  -17.889 -3.131 -1.078 0.644  1.655  HA  LME 14 
LME HB  HB  H 0 1 N N N -7.342  -19.887 -2.661 0.148  -1.175 0.430  HB  LME 15 
LME H11 1H1 H 0 1 N N N -5.669  -19.399 -5.174 0.989  -0.677 -1.849 H11 LME 16 
LME H12 2H1 H 0 1 N N N -5.085  -19.146 -3.514 -0.791 -0.717 -1.819 H12 LME 17 
LME H13 3H1 H 0 1 N N N -5.565  -20.764 -4.049 0.064  0.844  -1.858 H13 LME 18 
LME HG2 1HG H 0 1 N N N -7.996  -21.254 -4.601 1.376  1.596  0.078  HG2 LME 19 
LME HG3 2HG H 0 1 N N N -8.146  -19.811 -5.613 1.332  0.698  1.614  HG3 LME 20 
LME HE2 HE2 H 0 1 N N N -11.406 -19.343 -4.614 4.605  -0.161 0.175  HE2 LME 21 
LME HXT HXT H 0 1 N Y N ?       ?       ?      -3.470 -1.857 0.703  HXT LME 22 
# 
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 
LME N   CA  SING N N 1  
LME N   H2  SING N N 2  
LME N   H   SING N N 3  
LME CA  CB  SING N N 4  
LME CA  C   SING N N 5  
LME CA  HA  SING N N 6  
LME CB  C1  SING N N 7  
LME CB  CG  SING N N 8  
LME CB  HB  SING N N 9  
LME C1  H11 SING N N 10 
LME C1  H12 SING N N 11 
LME C1  H13 SING N N 12 
LME CG  CD  SING N N 13 
LME CG  HG2 SING N N 14 
LME CG  HG3 SING N N 15 
LME CD  OE1 DOUB N N 16 
LME CD  OE2 SING N N 17 
LME OE2 HE2 SING N N 18 
LME C   OXT SING N N 19 
LME C   O   DOUB N N 20 
LME OXT HXT SING N N 21 
# 
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 
LME SMILES           ACDLabs              10.04 "O=C(O)CC(C)C(N)C(=O)O"                                                                            
LME InChI            InChI                1.02b "InChI=1/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m1/s1/f/h8,10H" 
LME InChIKey         InChI                1.02b FHJNAFIJPFGZRI-PNHZSDLBDN                                                                          
LME SMILES_CANONICAL CACTVS               3.341 "C[C@H](CC(O)=O)[C@H](N)C(O)=O"                                                                    
LME SMILES           CACTVS               3.341 "C[CH](CC(O)=O)[CH](N)C(O)=O"                                                                      
LME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CC(=O)O)[C@@H](C(=O)O)N"                                                                   
LME SMILES           "OpenEye OEToolkits" 1.5.0 "CC(CC(=O)O)C(C(=O)O)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 
LME "SYSTEMATIC NAME" ACDLabs              10.04 "(3R)-3-methyl-L-glutamic acid"              
LME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-amino-3-methyl-pentanedioic acid" 
# 
