data_CZZ
# 
_chem_comp.id                                    CZZ 
_chem_comp.name                                  THIARSAHYDROXY-CYSTEINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H7 As 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                     2001-06-14 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        212.079 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CZZ 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1J9B 
_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 
CZZ N    N    N  0 1 N N N 22.892 55.384 65.174 ? ? ? N    CZZ 1  
CZZ CA   CA   C  0 1 N N R 21.664 54.614 64.966 ? ? ? CA   CZZ 2  
CZZ CB   CB   C  0 1 N N N 21.095 54.964 63.593 ? ? ? CB   CZZ 3  
CZZ SG   SG   S  0 1 N N N 19.625 54.016 63.248 ? ? ? SG   CZZ 4  
CZZ AS   AS   AS 0 0 N N N 18.310 54.317 64.330 ? ? ? AS   CZZ 5  
CZZ O1   O1   O  0 1 N N N 16.843 53.434 63.628 ? ? ? O1   CZZ 6  
CZZ C    C    C  0 1 N N N 21.952 53.124 65.041 ? ? ? C    CZZ 7  
CZZ O    O    O  0 1 N N N 22.793 52.656 64.263 ? ? ? O    CZZ 8  
CZZ OXT  OXT  O  0 1 N Y N 21.300 52.401 65.927 ? ? ? OXT  CZZ 9  
CZZ H    HN1  H  0 1 N N N 23.272 55.150 66.091 ? ? ? H    CZZ 10 
CZZ H2   HN2  H  0 1 N Y N 22.749 56.386 65.054 ? ? ? H2   CZZ 11 
CZZ HCA  HCA  H  0 1 N N N 20.926 54.867 65.762 ? ? ? HCA  CZZ 12 
CZZ HCB1 1HCB H  0 0 N N N 20.910 56.059 63.491 ? ? ? HCB1 CZZ 13 
CZZ HCB2 2HCB H  0 0 N N N 21.858 54.845 62.789 ? ? ? HCB2 CZZ 14 
CZZ HO1  HO1  H  0 1 N N N 16.120 53.599 64.222 ? ? ? HO1  CZZ 15 
CZZ HXT  HXT  H  0 1 N Y N 21.480 51.469 65.973 ? ? ? HXT  CZZ 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 
CZZ N   CA   SING N N 1  
CZZ N   H    SING N N 2  
CZZ N   H2   SING N N 3  
CZZ CA  CB   SING N N 4  
CZZ CA  C    SING N N 5  
CZZ CA  HCA  SING N N 6  
CZZ CB  SG   SING N N 7  
CZZ CB  HCB1 SING N N 8  
CZZ CB  HCB2 SING N N 9  
CZZ SG  AS   SING N N 10 
CZZ AS  O1   SING N N 11 
CZZ O1  HO1  SING N N 12 
CZZ C   O    DOUB N N 13 
CZZ C   OXT  SING N N 14 
CZZ 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 
CZZ SMILES           ACDLabs              10.04 "O=C(O)C(N)CS[AsH]O"                                                          
CZZ InChI            InChI                1.02b "InChI=1/C3H8AsNO3S/c5-2(3(6)7)1-9-4-8/h2,4,8H,1,5H2,(H,6,7)/t2-/m0/s1/f/h6H" 
CZZ InChIKey         InChI                1.02b SHJQITKLZDPXCU-ODVHTPRODE                                                     
CZZ SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CS[As]O)C(O)=O"                                                      
CZZ SMILES           CACTVS               3.341 "N[CH](CS[As]O)C(O)=O"                                                        
CZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)S[As]O"                                                    
CZZ SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S[As]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 
CZZ "SYSTEMATIC NAME" ACDLabs              10.04 "S-(hydroxyarsanyl)-L-cysteine"                                 
CZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyl-hydroxy-arsenic" 
# 
