data_CSO
# 
_chem_comp.id                                    CSO 
_chem_comp.name                                  S-HYDROXYCYSTEINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H7 N O3 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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         CEA 
_chem_comp.formula_weight                        137.158 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CSO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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                  EBI 
# 
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 
CSO N   N   N 0 1 N N N 23.026 5.596 17.684 0.071  1.432  0.559  N   CSO 1  
CSO CA  CA  C 0 1 N N R 23.866 4.555 18.252 0.516  0.035  0.481  CA  CSO 2  
CSO CB  CB  C 0 1 N N N 23.491 3.181 17.677 -0.372 -0.730 -0.502 CB  CSO 3  
CSO SG  SG  S 0 1 N N N 22.103 2.441 18.558 -2.093 -0.674 0.068  SG  CSO 4  
CSO C   C   C 0 1 N N N 25.347 4.780 17.993 1.946  -0.012 0.008  C   CSO 5  
CSO O   O   O 0 1 N N N 26.181 4.456 18.837 2.420  0.934  -0.576 O   CSO 6  
CSO OXT OXT O 0 1 N Y N 25.660 5.321 16.814 2.693  -1.104 0.234  OXT CSO 7  
CSO OD  OD  O 0 1 N N N 22.564 2.073 20.251 -2.519 0.748  -0.267 OD  CSO 8  
CSO H   1HN H 0 1 N N N 22.833 6.287 18.381 0.127  1.880  -0.344 H   CSO 9  
CSO HN2 2HN H 0 1 N Y N 23.500 6.023 16.914 -0.863 1.494  0.935  HN2 CSO 10 
CSO HA  HA  H 0 1 N N N 23.690 4.590 19.337 0.445  -0.424 1.467  HA  CSO 11 
CSO HB2 1HB H 0 1 N N N 23.212 3.305 16.620 -0.301 -0.271 -1.488 HB2 CSO 12 
CSO HB3 2HB H 0 1 N N N 24.360 2.515 17.786 -0.042 -1.767 -0.560 HB3 CSO 13 
CSO HXT HXT H 0 1 N Y N 26.604 5.408 16.745 3.604  -1.087 -0.089 HXT CSO 14 
CSO HD  HD  H 0 1 N N N 23.510 2.008 20.315 -3.432 0.953  -0.024 HD  CSO 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 
CSO N   CA  SING N N 1  
CSO N   H   SING N N 2  
CSO N   HN2 SING N N 3  
CSO CA  CB  SING N N 4  
CSO CA  C   SING N N 5  
CSO CA  HA  SING N N 6  
CSO CB  SG  SING N N 7  
CSO CB  HB2 SING N N 8  
CSO CB  HB3 SING N N 9  
CSO SG  OD  SING N N 10 
CSO C   O   DOUB N N 11 
CSO C   OXT SING N N 12 
CSO OXT HXT SING N N 13 
CSO OD  HD  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 
CSO SMILES           ACDLabs              10.04 "O=C(O)C(N)CSO"                                                         
CSO InChI            InChI                1.02b "InChI=1/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" 
CSO InChIKey         InChI                1.02b FXIRVRPOOYSARH-SNQCPAJUDD                                               
CSO SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CSO)C(O)=O"                                                    
CSO SMILES           CACTVS               3.341 "N[CH](CSO)C(O)=O"                                                      
CSO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)SO"                                                  
CSO SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)SO"                                                       
# 
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 
CSO "SYSTEMATIC NAME" ACDLabs              10.04 S-hydroxy-L-cysteine                            
CSO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-hydroxysulfanyl-propanoic acid" 
# 
