data_CSW
# 
_chem_comp.id                                    CSW 
_chem_comp.name                                  CYSTEINE-S-DIOXIDE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H7 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         "CYSTEINE SULFINIC ACID" 
_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                        153.157 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CSW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
CSW N   N   N 0 1 N N N 14.095 -0.586 37.447 -1.965 -0.629 1.644  N   CSW 1  
CSW CA  CA  C 0 1 N N R 13.723 0.428  36.505 -0.650 -1.272 1.641  CA  CSW 2  
CSW CB  CB  C 0 1 N N N 12.454 0.007  35.765 0.363  -0.348 0.974  CB  CSW 3  
CSW SG  SG  S 0 1 N N N 12.575 -1.670 35.003 1.998  -1.016 0.982  SG  CSW 4  
CSW C   C   C 0 1 N N N 13.654 1.789  37.287 -0.283 -1.524 3.092  C   CSW 5  
CSW O   O   O 0 1 N N N 14.278 2.757  36.851 -0.115 -0.653 3.937  O   CSW 6  
CSW OD1 OD1 O 0 1 N N N 12.432 -2.769 36.105 1.951  -2.347 0.406  OD1 CSW 7  
CSW OD2 OD2 O 0 1 N N N 13.782 -1.714 34.013 2.907  -0.006 0.476  OD2 CSW 8  
CSW OXT OXT O 0 1 N Y N 12.889 1.860  38.423 -0.131 -2.846 3.364  OXT CSW 9  
CSW H   1HN H 0 1 N N N 14.942 -0.305 37.940 -1.999 0.363  1.570  H   CSW 10 
CSW H2  2HN H 0 1 N Y N 14.193 -1.500 37.006 -2.749 -1.175 1.922  H2  CSW 11 
CSW HA  HA  H 0 1 N N N 14.470 0.570  35.689 -0.739 -2.223 1.105  HA  CSW 12 
CSW HB2 1HB H 0 1 N N N 11.564 0.074  36.434 0.421  0.627  1.468  HB2 CSW 13 
CSW HB3 2HB H 0 1 N N N 12.169 0.768  35.002 0.118  -0.188 -0.082 HB3 CSW 14 
CSW HG  HS  H 0 1 N N N 11.578 -1.957 34.220 2.330  -1.191 2.275  HG  CSW 15 
CSW HXT HXT H 0 1 N Y N 12.847 2.682  38.895 0.125  -3.061 4.286  HXT CSW 16 
# 
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 
CSW N   CA  SING N N 1  
CSW N   H   SING N N 2  
CSW N   H2  SING N N 3  
CSW CA  CB  SING N N 4  
CSW CA  C   SING N N 5  
CSW CA  HA  SING N N 6  
CSW CB  SG  SING N N 7  
CSW CB  HB2 SING N N 8  
CSW CB  HB3 SING N N 9  
CSW SG  OD1 DOUB N N 10 
CSW SG  OD2 DOUB N N 11 
CSW SG  HG  SING N N 12 
CSW C   O   DOUB N N 13 
CSW C   OXT SING N N 14 
CSW OXT HXT SING N N 15 
# 
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 
CSW SMILES           ACDLabs              10.04 "O=C(O)C(N)CS(=O)=O"                                                      
CSW InChI            InChI                1.02b "InChI=1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2,9H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" 
CSW InChIKey         InChI                1.02b WVMUCBHSEHBMKA-SNQCPAJUDE                                                 
CSW SMILES_CANONICAL CACTVS               3.341 "N[C@@H](C[SH](=O)=O)C(O)=O"                                              
CSW SMILES           CACTVS               3.341 "N[CH](C[SH](=O)=O)C(O)=O"                                                
CSW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)S(=O)=O"                                               
CSW SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S(=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 
CSW "SYSTEMATIC NAME" ACDLabs              10.04 "3-(dioxidosulfanyl)-L-alanine"         
CSW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-sulfino-propanoic acid" 
# 
