data_CYM
# 
_chem_comp.id                                    CYM 
_chem_comp.name                                  S-METHYLCYSTEINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H9 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_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                      SMC 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        135.185 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CYM 
_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        1EH7 
_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 
CYM N   N   N 0 1 N N N 3.411 42.690 15.612 -1.756 0.147  -0.531 N   CYM 1  
CYM CA  CA  C 0 1 N N R 2.831 43.514 16.653 -0.324 0.459  -0.633 CA  CYM 2  
CYM CB  CB  C 0 1 N N N 2.571 42.686 17.919 0.430  -0.233 0.503  CB  CYM 3  
CYM SG  SG  S 0 1 N N N 3.958 41.718 18.508 -0.205 0.353  2.097  SG  CYM 4  
CYM CD  CD  C 0 1 N N N 3.505 41.569 20.240 0.840  -0.607 3.226  CD  CYM 5  
CYM C   C   C 0 1 N N N 3.767 44.700 16.943 0.203  -0.028 -1.957 C   CYM 6  
CYM O   O   O 0 1 N N N 3.345 45.706 17.524 -0.293 -0.993 -2.487 O   CYM 7  
CYM OXT OXT O 0 1 N Y N 5.027 44.602 16.513 1.226  0.609  -2.548 OXT CYM 8  
CYM HN1 1HN H 0 1 N N N 3.583 43.240 14.770 -2.041 0.395  0.403  HN1 CYM 9  
CYM HN2 2HN H 0 1 N Y N 2.837 41.869 15.415 -1.840 -0.855 -0.604 HN2 CYM 10 
CYM HA  HA  H 0 1 N N N 1.847 43.909 16.307 -0.181 1.537  -0.559 HA  CYM 11 
CYM HB1 1HB H 0 1 N N N 2.192 43.345 18.734 1.492  -0.002 0.427  HB1 CYM 12 
CYM HB2 2HB H 0 1 N N N 1.683 42.028 17.768 0.287  -1.311 0.429  HB2 CYM 13 
CYM HD1 1HD H 0 1 N N N 4.368 40.966 20.606 0.579  -0.365 4.256  HD1 CYM 14 
CYM HD2 2HD H 0 1 N N N 3.312 42.525 20.779 0.681  -1.671 3.051  HD2 CYM 15 
CYM HD3 3HD H 0 1 N N N 2.492 41.149 20.446 1.887  -0.361 3.049  HD3 CYM 16 
CYM HXT HXT H 0 1 N Y N 5.605 45.334 16.692 1.564  0.296  -3.398 HXT CYM 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 
CYM N   CA  SING N N 1  
CYM N   HN1 SING N N 2  
CYM N   HN2 SING N N 3  
CYM CA  CB  SING N N 4  
CYM CA  C   SING N N 5  
CYM CA  HA  SING N N 6  
CYM CB  SG  SING N N 7  
CYM CB  HB1 SING N N 8  
CYM CB  HB2 SING N N 9  
CYM SG  CD  SING N N 10 
CYM CD  HD1 SING N N 11 
CYM CD  HD2 SING N N 12 
CYM CD  HD3 SING N N 13 
CYM C   O   DOUB N N 14 
CYM C   OXT SING N N 15 
CYM OXT HXT 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 
CYM SMILES           ACDLabs              10.04 "O=C(O)C(N)CSC"                                                           
CYM InChI            InChI                1.02b "InChI=1/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" 
CYM InChIKey         InChI                1.02b IDIDJDIHTAOVLG-KIBXGKIZDN                                                 
CYM SMILES_CANONICAL CACTVS               3.341 "CSC[C@H](N)C(O)=O"                                                       
CYM SMILES           CACTVS               3.341 "CSC[CH](N)C(O)=O"                                                        
CYM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSC[C@@H](C(=O)O)N"                                                      
CYM SMILES           "OpenEye OEToolkits" 1.5.0 "CSCC(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 
CYM "SYSTEMATIC NAME" ACDLabs              10.04 S-methyl-L-cysteine                            
CYM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-methylsulfanyl-propanoic acid" 
# 
