data_MEN
# 
_chem_comp.id                                    MEN 
_chem_comp.name                                  "N-METHYL ASPARAGINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H10 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ASN 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        146.144 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     MEN 
_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        1B8D 
_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 
MEN N    N    N 0 1 N N N -15.824 -21.974 22.479 -1.679 -0.070 -0.734 N    MEN 1  
MEN CA   CA   C 0 1 N N S -14.861 -21.465 21.515 -0.286 0.366  -0.904 CA   MEN 2  
MEN C    C    C 0 1 N N N -14.701 -22.276 20.228 0.188  0.001  -2.287 C    MEN 3  
MEN O    O    O 0 1 N N N -14.025 -21.838 19.294 -0.263 -0.970 -2.844 O    MEN 4  
MEN CB   CB   C 0 1 N N N -13.517 -21.180 22.166 0.595  -0.324 0.137  CB   MEN 5  
MEN CG   CG   C 0 1 N N N -12.810 -19.989 21.526 0.119  0.040  1.519  CG   MEN 6  
MEN OD1  OD1  O 0 1 N N N -11.744 -20.125 20.936 -0.831 0.780  1.658  OD1  MEN 7  
MEN ND2  ND2  N 0 1 N N N -13.413 -18.812 21.634 0.751  -0.455 2.602  ND2  MEN 8  
MEN CE2  CE2  C 0 1 N N N -13.001 -17.696 20.781 0.288  -0.100 3.946  CE2  MEN 9  
MEN OXT  OXT  O 0 1 N Y N -15.328 -23.449 20.162 1.114  0.756  -2.899 OXT  MEN 10 
MEN H    H    H 0 1 N N N -15.522 -22.334 23.339 -1.920 0.098  0.230  H    MEN 11 
MEN H2   HN2  H 0 1 N Y N -15.604 -22.943 22.707 -1.686 -1.070 -0.864 H2   MEN 12 
MEN HA   HA   H 0 1 N N N -15.313 -20.506 21.169 -0.226 1.446  -0.772 HA   MEN 13 
MEN HB2  1HB  H 0 1 N N N -13.622 -21.042 23.267 1.628  -0.000 0.010  HB2  MEN 14 
MEN HB3  2HB  H 0 1 N N N -12.866 -22.085 22.162 0.534  -1.404 0.005  HB3  MEN 15 
MEN HD2  HD2  H 0 1 N N N -14.153 -18.767 22.334 1.511  -1.047 2.491  HD2  MEN 16 
MEN HE21 1HE2 H 0 0 N N N -13.507 -16.706 20.871 0.917  -0.592 4.688  HE21 MEN 17 
MEN HE22 2HE2 H 0 0 N N N -11.903 -17.542 20.907 0.349  0.979  4.078  HE22 MEN 18 
MEN HE23 3HE2 H 0 0 N N N -13.059 -18.025 19.717 -0.744 -0.424 4.072  HE23 MEN 19 
MEN HXT  HXT  H 0 1 N Y N -15.228 -23.952 19.362 1.419  0.522  -3.786 HXT  MEN 20 
# 
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 
MEN N   CA   SING N N 1  
MEN N   H    SING N N 2  
MEN N   H2   SING N N 3  
MEN CA  C    SING N N 4  
MEN CA  CB   SING N N 5  
MEN CA  HA   SING N N 6  
MEN C   O    DOUB N N 7  
MEN C   OXT  SING N N 8  
MEN CB  CG   SING N N 9  
MEN CB  HB2  SING N N 10 
MEN CB  HB3  SING N N 11 
MEN CG  OD1  DOUB N N 12 
MEN CG  ND2  SING N N 13 
MEN ND2 CE2  SING N N 14 
MEN ND2 HD2  SING N N 15 
MEN CE2 HE21 SING N N 16 
MEN CE2 HE22 SING N N 17 
MEN CE2 HE23 SING N N 18 
MEN OXT HXT  SING N N 19 
# 
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 
MEN SMILES           ACDLabs              10.04 "O=C(NC)CC(N)C(=O)O"                                                                      
MEN InChI            InChI                1.02b "InChI=1/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H" 
MEN InChIKey         InChI                1.02b CFRMVEKWKKDNAH-IQTGVIGADM                                                                 
MEN SMILES_CANONICAL CACTVS               3.341 "CNC(=O)C[C@H](N)C(O)=O"                                                                  
MEN SMILES           CACTVS               3.341 "CNC(=O)C[CH](N)C(O)=O"                                                                   
MEN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNC(=O)C[C@@H](C(=O)O)N"                                                                 
MEN SMILES           "OpenEye OEToolkits" 1.5.0 "CNC(=O)CC(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 
MEN "SYSTEMATIC NAME" ACDLabs              10.04 N-methyl-L-asparagine                            
MEN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methylamino-4-oxo-butanoic acid" 
# 
