data_CAY
# 
_chem_comp.id                                    CAY 
_chem_comp.name                                  CARBOXYMETHYLENECYSTEINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N O4 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                      CCS 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        179.194 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CAY 
_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        1GTI 
_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 
CAY N   N   N 0 1 N N N 29.220 25.846 34.459 1.723  -0.315 1.910  N   CAY 1  
CAY CA  CA  C 0 1 N N R 28.085 25.441 35.287 0.415  0.353  1.936  CA  CAY 2  
CAY CB  CB  C 0 1 N N N 28.380 25.709 36.769 -0.415 -0.103 0.736  CB  CAY 3  
CAY CG  CG  C 0 1 N N N 29.121 23.721 38.559 -0.729 -0.316 -2.017 CG  CAY 4  
CAY SD  SD  S 0 1 N N N 27.638 24.486 37.875 0.451  0.324  -0.798 SD  CAY 5  
CAY CE  CE  C 0 1 N N N 29.676 22.576 37.739 -0.203 -0.064 -3.406 CE  CAY 6  
CAY C   C   C 0 1 N N N 26.871 26.261 34.846 -0.304 -0.002 3.211  C   CAY 7  
CAY O   O   O 0 1 N N N 26.778 27.455 35.136 -0.107 -1.071 3.738  O   CAY 8  
CAY OXT OXT O 0 1 N Y N 25.950 25.619 34.132 -1.165 0.868  3.761  OXT CAY 9  
CAY OF1 OF1 O 0 1 N N N 30.685 21.975 38.164 0.859  0.490  -3.559 OF1 CAY 10 
CAY OF2 OF2 O 0 1 N N N 29.100 22.270 36.671 -0.915 -0.457 -4.474 OF2 CAY 11 
CAY HN1 1HN H 0 1 N N N 29.023 25.667 33.474 2.123  -0.134 1.001  HN1 CAY 12 
CAY HN2 2HN H 0 1 N N N 30.087 25.401 34.759 1.542  -1.306 1.955  HN2 CAY 13 
CAY HA  HA  H 0 1 N N N 27.891 24.349 35.164 0.558  1.433  1.889  HA  CAY 14 
CAY HB1 1HB H 0 1 N N N 29.477 25.790 36.946 -0.558 -1.183 0.783  HB1 CAY 15 
CAY HB2 2HB H 0 1 N N N 28.071 26.741 37.054 -1.385 0.392  0.756  HB2 CAY 16 
CAY HG1 1HG H 0 1 N N N 29.908 24.490 38.732 -0.860 -1.388 -1.866 HG1 CAY 17 
CAY HG2 2HG H 0 1 N N N 28.938 23.392 39.608 -1.687 0.187  -1.894 HG2 CAY 18 
CAY HXT HXT H 0 1 N Y N 25.196 26.128 33.858 -1.628 0.640  4.579  HXT CAY 19 
CAY HF2 HF2 H 0 1 N N N 29.448 21.551 36.156 -0.577 -0.295 -5.366 HF2 CAY 20 
# 
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 
CAY N   CA  SING N N 1  
CAY N   HN1 SING N N 2  
CAY N   HN2 SING N N 3  
CAY CA  CB  SING N N 4  
CAY CA  C   SING N N 5  
CAY CA  HA  SING N N 6  
CAY CB  SD  SING N N 7  
CAY CB  HB1 SING N N 8  
CAY CB  HB2 SING N N 9  
CAY CG  SD  SING N N 10 
CAY CG  CE  SING N N 11 
CAY CG  HG1 SING N N 12 
CAY CG  HG2 SING N N 13 
CAY CE  OF1 DOUB N N 14 
CAY CE  OF2 SING N N 15 
CAY C   O   DOUB N N 16 
CAY C   OXT SING N N 17 
CAY OXT HXT SING N N 18 
CAY OF2 HF2 SING N N 19 
# 
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 
CAY SMILES           ACDLabs              10.04 "O=C(O)C(N)CSCC(=O)O"                                                                     
CAY InChI            InChI                1.02b "InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H" 
CAY InChIKey         InChI                1.02b GBFLZEXEOZUWRN-IQTGVIGADU                                                                 
CAY SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CSCC(O)=O)C(O)=O"                                                                
CAY SMILES           CACTVS               3.341 "N[CH](CSCC(O)=O)C(O)=O"                                                                  
CAY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)SCC(=O)O"                                                              
CAY SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)SCC(=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 
CAY "SYSTEMATIC NAME" ACDLabs              10.04 "S-(carboxymethyl)-L-cysteine"                         
CAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid" 
# 
