data_CEA
# 
_chem_comp.id                                    CEA 
_chem_comp.name                                  S-HYDROXY-CYSTEINE 
_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                         "CYSTEINE SULFENIC 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                   OBS 
_chem_comp.pdbx_replaced_by                      CSO 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        137.158 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CEA 
_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 
CEA N   N   N 0 1 N N N 66.214 -14.562 47.277 1.738  0.244  0.524  N   CEA 1  
CEA CA  CA  C 0 1 N N R 67.136 -14.693 46.161 0.292  0.471  0.646  CA  CEA 2  
CEA CB  CB  C 0 1 N N N 66.894 -15.978 45.375 -0.437 -0.284 -0.465 CB  CEA 3  
CEA SG  SG  S 0 1 N N N 66.942 -17.431 46.422 0.134  0.313  -2.079 SG  CEA 4  
CEA O1  O1  O 0 1 N N N 65.802 -17.314 47.355 -0.707 -0.559 -2.999 O1  CEA 5  
CEA O   O   O 0 1 N N N 68.156 -12.991 44.892 0.380  -0.950 2.523  O   CEA 6  
CEA C   C   C 0 1 N N N 67.118 -13.566 45.160 -0.183 -0.025 1.987  C   CEA 7  
CEA OXT OXT O 0 1 N Y N 65.961 -13.303 44.552 -1.232 0.559  2.586  OXT CEA 8  
CEA HN1 1HN H 0 1 N N N 66.375 -13.702 47.802 1.993  0.494  -0.419 HN1 CEA 9  
CEA HN2 2HN H 0 1 N N N 66.247 -15.380 47.884 1.884  -0.749 0.611  HN2 CEA 10 
CEA HA  HA  H 0 1 N N N 68.128 -14.687 46.668 0.083  1.537  0.558  HA  CEA 11 
CEA HB1 1HB H 0 1 N N N 65.939 -15.925 44.800 -0.228 -1.350 -0.378 HB1 CEA 12 
CEA HB2 2HB H 0 1 N N N 67.608 -16.070 44.523 -1.510 -0.115 -0.375 HB2 CEA 13 
CEA HO1 HO1 H 0 1 N N N 65.827 -18.084 47.910 -0.475 -0.315 -3.905 HO1 CEA 14 
CEA HXT HXT H 0 1 N Y N 65.949 -12.592 43.921 -1.537 0.241  3.446  HXT CEA 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 
CEA N   CA  SING N N 1  
CEA N   HN1 SING N N 2  
CEA N   HN2 SING N N 3  
CEA CA  CB  SING N N 4  
CEA CA  C   SING N N 5  
CEA CA  HA  SING N N 6  
CEA CB  SG  SING N N 7  
CEA CB  HB1 SING N N 8  
CEA CB  HB2 SING N N 9  
CEA SG  O1  SING N N 10 
CEA O1  HO1 SING N N 11 
CEA O   C   DOUB N N 12 
CEA C   OXT SING N N 13 
CEA 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 
CEA SMILES           ACDLabs              10.04 "O=C(O)C(N)CSO"                                                         
CEA 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" 
CEA InChIKey         InChI                1.02b FXIRVRPOOYSARH-SNQCPAJUDD                                               
CEA SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CSO)C(O)=O"                                                    
CEA SMILES           CACTVS               3.341 "N[CH](CSO)C(O)=O"                                                      
CEA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)SO"                                                  
CEA 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 
CEA "SYSTEMATIC NAME" ACDLabs              10.04 S-hydroxy-L-cysteine                            
CEA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-hydroxysulfanyl-propanoic acid" 
# 
