data_SAR
# 
_chem_comp.id                                    SAR 
_chem_comp.name                                  SARCOSINE 
_chem_comp.type                                  "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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         MGY 
_chem_comp.formula_weight                        89.093 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     SAR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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                  PDBJ 
# 
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 
SAR N   N   N 0 1 N N N 45.346 99.027  28.101 1.376  -0.391 -0.022 N   SAR 1  
SAR CA  CA  C 0 1 N N N 45.601 99.706  26.834 0.333  0.644  0.002  CA  SAR 2  
SAR C   C   C 0 1 N N N 46.937 100.430 26.842 -1.024 -0.011 -0.005 C   SAR 3  
SAR O   O   O 0 1 N N N 47.878 99.899  26.239 -1.114 -1.216 -0.027 O   SAR 4  
SAR CN  CN  C 0 1 N N N 46.442 98.097  28.524 2.716  0.212  -0.015 CN  SAR 5  
SAR OXT OXT O 0 1 N Y N 47.131 101.584 27.485 -2.134 0.744  0.014  OXT SAR 6  
SAR H   HN  H 0 1 N N N 45.242 99.724  28.810 1.265  -1.034 0.748  H   SAR 7  
SAR HA2 HA1 H 0 1 N N N 45.610 98.958  26.028 0.441  1.247  0.903  HA2 SAR 8  
SAR HA3 HA2 H 0 1 N N N 44.807 100.451 26.678 0.434  1.281  -0.877 HA3 SAR 9  
SAR HN1 HN1 H 0 1 N N N 47.084 97.869  27.660 2.833  0.846  -0.894 HN1 SAR 10 
SAR HN2 HN2 H 0 1 N N N 47.043 98.574  29.312 2.840  0.812  0.886  HN2 SAR 11 
SAR HN3 HN3 H 0 1 N N N 46.003 97.165  28.910 3.468  -0.577 -0.033 HN3 SAR 12 
SAR HXT HXT H 0 1 N Y N 48.035 101.857 27.381 -2.981 0.280  0.008  HXT SAR 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 
SAR N   CA  SING N N 1  
SAR N   CN  SING N N 2  
SAR N   H   SING N N 3  
SAR CA  C   SING N N 4  
SAR CA  HA2 SING N N 5  
SAR CA  HA3 SING N N 6  
SAR C   O   DOUB N N 7  
SAR C   OXT SING N N 8  
SAR CN  HN1 SING N N 9  
SAR CN  HN2 SING N N 10 
SAR CN  HN3 SING N N 11 
SAR OXT HXT 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 
SAR SMILES           ACDLabs              10.04 "O=C(O)CNC"                                              
SAR InChI            InChI                1.02b "InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/f/h5H" 
SAR InChIKey         InChI                1.02b FSYKKLYZXJSNPZ-JSWHHWTPCS                                
SAR SMILES_CANONICAL CACTVS               3.341 "CNCC(O)=O"                                              
SAR SMILES           CACTVS               3.341 "CNCC(O)=O"                                              
SAR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNCC(=O)O"                                              
SAR 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 
SAR "SYSTEMATIC NAME" ACDLabs              10.04 N-methylglycine              
SAR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methylaminoethanoic acid" 
# 
