data_CMS
# 
_chem_comp.id                                    CMS 
_chem_comp.name                                  "CARBAMOYL SARCOSINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        132.118 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CMS 
_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        1CHM 
_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 
CMS C1   C1   C 0 1 N N N 43.287 82.080 49.002 -0.439 0.027  1.507  C1   CMS 1  
CMS C2   C2   C 0 1 N N N 41.579 81.606 47.249 1.939  0.064  0.984  C2   CMS 2  
CMS C3   C3   C 0 1 N N N 43.552 82.830 46.855 0.216  0.976  -0.638 C3   CMS 3  
CMS C4   C4   C 0 1 N N N 44.174 82.338 45.582 -0.008 -0.090 -1.679 C4   CMS 4  
CMS N1   N1   N 0 1 N N N 42.489 83.013 49.630 -1.729 0.184  1.148  N1   CMS 5  
CMS N3   N3   N 0 1 N N N 42.997 81.763 47.708 0.543  0.346  0.642  N3   CMS 6  
CMS O1   O1   O 0 1 N N N 44.645 83.235 44.799 0.094  -1.256 -1.381 O1   CMS 7  
CMS O2   O2   O 0 1 N N N 44.083 81.054 45.340 -0.322 0.255  -2.938 O2   CMS 8  
CMS O3   O3   O 0 1 N N N 44.250 81.572 49.621 -0.163 -0.401 2.610  O3   CMS 9  
CMS H21  1H2  H 0 1 N N N 41.341 81.346 46.190 1.993  -0.318 2.003  H21  CMS 10 
CMS H22  2H2  H 0 1 N N N 41.083 80.855 47.908 2.339  -0.679 0.295  H22  CMS 11 
CMS H23  3H2  H 0 1 N N N 41.026 82.539 47.508 2.525  0.980  0.909  H23  CMS 12 
CMS H31  1H3  H 0 1 N N N 44.278 83.450 47.429 -0.688 1.573  -0.529 H31  CMS 13 
CMS H32  2H3  H 0 1 N N N 42.775 83.599 46.637 1.040  1.618  -0.949 H32  CMS 14 
CMS HN11 1HN1 H 0 0 N N N 42.705 83.250 50.598 -2.435 0.027  1.795  HN11 CMS 15 
CMS HN12 2HN1 H 0 0 N N N 41.514 82.717 49.567 -1.952 0.454  0.243  HN12 CMS 16 
CMS HO2  HO2  H 0 1 N N N 44.477 80.742 44.533 -0.466 -0.428 -3.605 HO2  CMS 17 
# 
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 
CMS C1 N1   SING N N 1  
CMS C1 N3   SING N N 2  
CMS C1 O3   DOUB N N 3  
CMS C2 N3   SING N N 4  
CMS C2 H21  SING N N 5  
CMS C2 H22  SING N N 6  
CMS C2 H23  SING N N 7  
CMS C3 C4   SING N N 8  
CMS C3 N3   SING N N 9  
CMS C3 H31  SING N N 10 
CMS C3 H32  SING N N 11 
CMS C4 O1   DOUB N N 12 
CMS C4 O2   SING N N 13 
CMS N1 HN11 SING N N 14 
CMS N1 HN12 SING N N 15 
CMS O2 HO2  SING N N 16 
# 
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 
CMS SMILES           ACDLabs              10.04 O=C(O)CN(C(=O)N)C                                                      
CMS InChI            InChI                1.02b InChI=1/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/f/h7H,5H2 
CMS InChIKey         InChI                1.02b SREKYKXYSQMOIB-PTAWIYCUCS                                              
CMS SMILES_CANONICAL CACTVS               3.341 CN(CC(O)=O)C(N)=O                                                      
CMS SMILES           CACTVS               3.341 CN(CC(O)=O)C(N)=O                                                      
CMS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(CC(=O)O)C(=O)N                                                      
CMS SMILES           "OpenEye OEToolkits" 1.5.0 CN(CC(=O)O)C(=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 
CMS "SYSTEMATIC NAME" ACDLabs              10.04 N-carbamoyl-N-methylglycine                   
CMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(aminocarbonyl-methyl-amino)ethanoic acid" 
# 
