data_MGY
# 
_chem_comp.id                                    MGY 
_chem_comp.name                                  N-METHYLGLYCINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               GLY 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      SAR 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        89.093 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     MGY 
_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        1CWL 
_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 
MGY N   N   N 0 1 N N N 10.272 37.724 17.990 0.437  -0.024 1.376  N   MGY 1  
MGY CA  CA  C 0 1 N N N 10.904 38.482 16.915 -0.617 0.000  0.353  CA  MGY 2  
MGY C   C   C 0 1 N N N 9.873  39.238 16.071 0.011  -0.005 -1.016 C   MGY 3  
MGY O   O   O 0 1 N N N 8.957  38.599 15.321 1.213  -0.028 -1.129 O   MGY 4  
MGY OXT OXT O 0 1 N Y N 9.913  40.474 16.082 -0.765 0.014  -2.110 OXT MGY 5  
MGY CN  CN  C 0 1 N N N 9.259  38.456 18.828 -0.239 -0.017 2.680  CN  MGY 6  
MGY HN  HN  H 0 1 N N N 10.989 37.323 18.593 0.933  0.850  1.302  HN  MGY 7  
MGY HA1 1HA H 0 1 N N N 11.688 39.169 17.309 -1.252 -0.878 0.465  HA1 MGY 8  
MGY HA2 2HA H 0 1 N N N 11.547 37.828 16.280 -1.218 0.901  0.473  HA2 MGY 9  
MGY HXT HXT H 0 1 N Y N 9.273  40.942 15.558 -0.362 0.010  -2.989 HXT MGY 10 
MGY HN1 1HN H 0 1 N N N 8.776  37.876 19.649 0.505  -0.035 3.475  HN1 MGY 11 
MGY HN2 2HN H 0 1 N N N 9.717  39.383 19.243 -0.845 0.883  2.770  HN2 MGY 12 
MGY HN3 3HN H 0 1 N N N 8.474  38.894 18.168 -0.879 -0.895 2.762  HN3 MGY 13 
# 
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 
MGY N   CA  SING N N 1  
MGY N   CN  SING N N 2  
MGY N   HN  SING N N 3  
MGY CA  C   SING N N 4  
MGY CA  HA1 SING N N 5  
MGY CA  HA2 SING N N 6  
MGY C   O   DOUB N N 7  
MGY C   OXT SING N N 8  
MGY OXT HXT SING N N 9  
MGY CN  HN1 SING N N 10 
MGY CN  HN2 SING N N 11 
MGY CN  HN3 SING N N 12 
# 
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 
MGY SMILES           ACDLabs              10.04 "O=C(O)CNC"                                              
MGY InChI            InChI                1.02b "InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/f/h5H" 
MGY InChIKey         InChI                1.02b FSYKKLYZXJSNPZ-JSWHHWTPCS                                
MGY SMILES_CANONICAL CACTVS               3.341 "CNCC(O)=O"                                              
MGY SMILES           CACTVS               3.341 "CNCC(O)=O"                                              
MGY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNCC(=O)O"                                              
MGY SMILES           "OpenEye OEToolkits" 1.5.0 "CNCC(=O)O"                                              
# 
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 
MGY "SYSTEMATIC NAME" ACDLabs              10.04 N-methylglycine              
MGY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methylaminoethanoic acid" 
# 
