data_MEG
# 
_chem_comp.id                                    MEG 
_chem_comp.name                                  "(2S,3R)-3-METHYL-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                         "2S,3R-2-AMINO-3-METHYLPENTANEDIOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-16 
_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                     MEG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
MEG N   N   N 0 1 N N N -4.287 3.602  1.383  -1.048 2.154  -2.459 N   MEG 1  
MEG CA  CA  C 0 1 N N S -4.532 2.636  2.480  -1.964 1.431  -1.570 CA  MEG 2  
MEG CB  CB  C 0 1 N N S -6.025 2.617  3.004  -1.595 -0.073 -1.500 CB  MEG 3  
MEG CG  CG  C 0 1 N N N -6.786 3.976  2.819  -2.551 -0.892 -0.609 CG  MEG 4  
MEG CD  CD  C 0 1 N N N -7.756 4.357  3.947  -3.997 -0.818 -1.052 CD  MEG 5  
MEG OE1 OE1 O 0 1 N N N -8.613 3.524  4.315  -4.378 -0.676 -2.205 OE1 MEG 6  
MEG OE2 OE2 O 0 1 N N N -7.661 5.488  4.472  -4.849 -0.971 -0.005 OE2 MEG 7  
MEG C   C   C 0 1 N N N -3.844 1.243  2.235  -1.905 2.130  -0.221 C   MEG 8  
MEG O   O   O 0 1 N N N -3.499 0.964  1.086  -0.901 2.633  0.269  O   MEG 9  
MEG OXT OXT O 0 1 N Y N ?      ?      ?      -3.107 2.133  0.412  OXT MEG 10 
MEG C1  C1  C 0 1 N N N -6.128 2.189  4.491  -0.149 -0.315 -1.038 C1  MEG 11 
MEG H   H   H 0 1 N N N -4.812 3.486  0.496  -0.639 2.993  -2.118 H   MEG 12 
MEG H2  HN2 H 0 1 N Y N -4.580 4.538  1.659  -1.032 1.893  -3.418 H2  MEG 13 
MEG HA  HA  H 0 1 N N N -3.982 3.049  3.349  -2.968 1.560  -1.990 HA  MEG 14 
MEG HB  HB  H 0 1 N N N -6.554 1.853  2.409  -1.669 -0.476 -2.521 HB  MEG 15 
MEG HG2 1HG H 0 1 N N N -7.327 3.967  1.853  -2.271 -1.952 -0.643 HG2 MEG 16 
MEG HG3 2HG H 0 1 N N N -6.080 4.821  2.732  -2.472 -0.559 0.431  HG3 MEG 17 
MEG HXT HXT H 0 1 N Y N 0.415  -0.841 -0.148 -3.120 2.566  1.292  HXT MEG 18 
MEG H11 1H1 H 0 1 N N N -7.171 2.133  4.838  0.570  0.219  -1.666 H11 MEG 19 
MEG H12 2H1 H 0 1 N N N -5.689 1.188  4.664  0.000  0.000  0.000  H12 MEG 20 
MEG H13 3H1 H 0 1 N N N -5.593 2.895  5.157  0.098  -1.381 -1.097 H13 MEG 21 
MEG HE2 HO1 H 0 1 N N N -8.319 5.578  5.152  -5.802 -0.959 -0.238 HE2 MEG 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 
MEG N   CA  SING N N 1  
MEG N   H   SING N N 2  
MEG N   H2  SING N N 3  
MEG CA  CB  SING N N 4  
MEG CA  C   SING N N 5  
MEG CA  HA  SING N N 6  
MEG CB  CG  SING N N 7  
MEG CB  C1  SING N N 8  
MEG CB  HB  SING N N 9  
MEG CG  CD  SING N N 10 
MEG CG  HG2 SING N N 11 
MEG CG  HG3 SING N N 12 
MEG CD  OE1 DOUB N N 13 
MEG CD  OE2 SING N N 14 
MEG C   O   DOUB N N 15 
MEG C   OXT SING N N 16 
MEG OXT HXT SING N N 17 
MEG C1  H11 SING N N 18 
MEG C1  H12 SING N N 19 
MEG C1  H13 SING N N 20 
MEG HE2 OE2 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 
MEG SMILES           ACDLabs              10.04 "O=C(O)C(N)C(C)CC(=O)O"                                                                            
MEG 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-/m0/s1/f/h8,10H" 
MEG InChIKey         InChI                1.02b FHJNAFIJPFGZRI-PZZGUDBPDC                                                                          
MEG SMILES_CANONICAL CACTVS               3.341 "C[C@@H](CC(O)=O)[C@H](N)C(O)=O"                                                                   
MEG SMILES           CACTVS               3.341 "C[CH](CC(O)=O)[CH](N)C(O)=O"                                                                      
MEG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CC(=O)O)[C@@H](C(=O)O)N"                                                                  
MEG 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 
MEG "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-methyl-L-glutamic acid"              
MEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-amino-3-methyl-pentanedioic acid" 
# 
