data_MEU
# 
_chem_comp.id                                    MEU 
_chem_comp.name                                  O-METHYL-GLYCINE 
_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                     2004-03-26 
_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                        89.093 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     MEU 
_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        ? 
_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 
MEU CB  CB  C 0 1 N N N 13.056 20.251 68.824 -0.057 -0.011 2.443  CB  MEU 1  
MEU OXT OXT O 0 1 N Y N 14.474 20.198 69.027 0.677  -0.010 1.191  OXT MEU 2  
MEU N   N   N 0 1 N N N 17.156 20.776 67.899 -0.169 0.034  -2.398 N   MEU 3  
MEU CA  CA  C 0 1 N N N 16.753 21.055 69.264 0.777  0.010  -1.275 CA  MEU 4  
MEU C   C   C 0 1 N N N 15.254 21.257 69.376 0.014  0.009  0.024  C   MEU 5  
MEU O   O   O 0 1 N N N 14.786 22.340 69.727 -1.193 0.027  0.015  O   MEU 6  
MEU HB1 1HB H 0 1 N N N 12.416 19.383 68.538 0.645  -0.029 3.276  HB1 MEU 7  
MEU HB2 2HB H 0 1 N N N 12.615 20.681 69.753 -0.671 0.887  2.504  HB2 MEU 8  
MEU HB3 3HB H 0 1 N N N 12.870 21.049 68.067 -0.697 -0.892 2.488  HB3 MEU 9  
MEU H   1HN H 0 1 N N N 18.164 20.640 67.823 0.382  0.033  -3.243 H   MEU 10 
MEU H2  2HN H 0 1 N Y N 16.829 21.500 67.259 -0.667 -0.843 -2.377 H2  MEU 11 
MEU HA1 1HA H 0 1 N N N 17.109 20.263 69.963 1.417  0.891  -1.321 HA1 MEU 12 
MEU HA2 2HA H 0 1 N N N 17.312 21.923 69.683 1.390  -0.888 -1.337 HA2 MEU 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 
MEU CB  OXT SING N N 1  
MEU CB  HB1 SING N N 2  
MEU CB  HB2 SING N N 3  
MEU CB  HB3 SING N N 4  
MEU OXT C   SING N N 5  
MEU N   CA  SING N N 6  
MEU N   H   SING N N 7  
MEU N   H2  SING N N 8  
MEU CA  C   SING N N 9  
MEU CA  HA1 SING N N 10 
MEU CA  HA2 SING N N 11 
MEU C   O   DOUB 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 
MEU SMILES           ACDLabs              10.04 "O=C(OC)CN"                               
MEU InChI            InChI                1.02b "InChI=1/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3" 
MEU InChIKey         InChI                1.02b KQSSATDQUYCRGS-UHFFFAOYAU                 
MEU SMILES_CANONICAL CACTVS               3.341 "COC(=O)CN"                               
MEU SMILES           CACTVS               3.341 "COC(=O)CN"                               
MEU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)CN"                               
MEU SMILES           "OpenEye OEToolkits" 1.5.0 "COC(=O)CN"                               
# 
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 
MEU "SYSTEMATIC NAME" ACDLabs              10.04 "methyl glycinate"        
MEU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 2-aminoethanoate" 
# 
