data_CSS
# 
_chem_comp.id                                    CSS 
_chem_comp.name                                  S-MERCAPTOCYSTEINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H7 N O2 S2" 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        153.223 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CSS 
_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 
CSS N   N   N 0 1 N N N 12.713 30.986 7.305  -1.818 -0.475 1.901  N   CSS 1  
CSS CA  CA  C 0 1 N N R 12.265 29.648 7.704  -0.739 -0.390 0.908  CA  CSS 2  
CSS CB  CB  C 0 1 N N N 10.783 29.652 8.102  -0.998 0.794  -0.025 CB  CSS 3  
CSS SG  SG  S 0 1 N N N 10.441 30.435 9.708  0.350  0.920  -1.231 SG  CSS 4  
CSS SD  SD  S 0 1 N N N 10.674 28.919 11.032 -0.130 -0.642 -2.468 SD  CSS 5  
CSS C   C   C 0 1 N N N 12.450 28.660 6.583  0.578  -0.196 1.612  C   CSS 6  
CSS O   O   O 0 1 N N N 12.518 27.459 6.806  0.617  0.386  2.670  O   CSS 7  
CSS OXT OXT O 0 1 N Y N 12.468 29.172 5.362  1.708  -0.669 1.064  OXT CSS 8  
CSS H   1HN H 0 1 N N N 12.587 31.655 8.064  -1.871 0.427  2.350  H   CSS 9  
CSS HN2 2HN H 0 1 N N N 12.252 31.297 6.449  -2.678 -0.594 1.387  HN2 CSS 10 
CSS HA  HA  H 0 1 N N N 12.886 29.348 8.579  -0.708 -1.311 0.325  HA  CSS 11 
CSS HB2 1HB H 0 1 N N N 10.165 30.121 7.300  -1.942 0.643  -0.550 HB2 CSS 12 
CSS HB3 2HB H 0 1 N N N 10.370 28.616 8.078  -1.050 1.712  0.559  HB3 CSS 13 
CSS HD  HD  H 0 1 N N N 10.495 29.327 11.870 0.869  -0.548 -3.362 HD  CSS 14 
CSS HXT HXT H 0 1 N Y N 12.584 28.548 4.654  2.554  -0.545 1.516  HXT CSS 15 
# 
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 
CSS N   CA  SING N N 1  
CSS N   H   SING N N 2  
CSS N   HN2 SING N N 3  
CSS CA  CB  SING N N 4  
CSS CA  C   SING N N 5  
CSS CA  HA  SING N N 6  
CSS CB  SG  SING N N 7  
CSS CB  HB2 SING N N 8  
CSS CB  HB3 SING N N 9  
CSS SG  SD  SING N N 10 
CSS SD  HD  SING N N 11 
CSS C   O   DOUB N N 12 
CSS C   OXT SING N N 13 
CSS OXT HXT SING N N 14 
# 
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 
CSS SMILES           ACDLabs              10.04 "O=C(O)C(N)CSS"                                                          
CSS InChI            InChI                1.02b "InChI=1/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" 
CSS InChIKey         InChI                1.02b XBKONSCREBSMCS-SNQCPAJUDI                                                
CSS SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CSS)C(O)=O"                                                     
CSS SMILES           CACTVS               3.341 "N[CH](CSS)C(O)=O"                                                       
CSS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)SS"                                                   
CSS SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)SS"                                                        
# 
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 
CSS "SYSTEMATIC NAME" ACDLabs              10.04 3-disulfanyl-L-alanine                     
CSS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-disulfanyl-propanoic acid" 
# 
