data_CZ2
# 
_chem_comp.id                                    CZ2 
_chem_comp.name                                  "S-(DIHYDROXYARSINO)CYSTEINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H8 As N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         "THIARSA DIHYDROXY CYSTEINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-26 
_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                        229.087 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CZ2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1SJZ 
_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 
CZ2 N   N    N  0 1 N N N 22.983 55.468 64.809 1.088  -0.753 -1.094 N   CZ2 1  
CZ2 CA  CA   C  0 1 N N R 21.704 54.787 64.582 1.908  0.309  -0.497 CA  CZ2 2  
CZ2 CB  CB   C  0 1 N N N 21.104 55.248 63.279 1.186  0.886  0.723  CB  CZ2 3  
CZ2 SG  SG   S  0 1 N N N 19.918 54.086 62.575 -0.412 1.573  0.209  SG  CZ2 4  
CZ2 C   C    C  0 1 N N N 21.929 53.280 64.649 3.237  -0.262 -0.070 C   CZ2 5  
CZ2 O   O    O  0 1 N N N 22.732 52.773 63.872 3.357  -1.452 0.097  O   CZ2 6  
CZ2 AS  AS   AS 0 0 N N N 18.011 54.560 63.990 -1.663 -0.255 -0.124 AS  CZ2 7  
CZ2 O1  O1   O  0 1 N N N 16.803 53.390 63.255 -1.776 -1.214 1.442  O1  CZ2 8  
CZ2 O2  O2   O  0 1 N N N 17.639 56.295 63.570 -3.351 0.246  -0.659 O2  CZ2 9  
CZ2 OXT OXT  O  0 1 N Y N ?      ?      ?      4.286  0.553  0.124  OXT CZ2 10 
CZ2 H2  HN2  H  0 1 N Y N 23.439 55.623 63.933 1.513  -1.106 -1.939 H2  CZ2 11 
CZ2 H   HN1  H  0 1 N N N 22.818 56.346 65.258 0.923  -1.497 -0.434 H   CZ2 12 
CZ2 HCA HCA  H  0 1 N N N 20.974 55.043 65.364 2.071  1.099  -1.230 HCA CZ2 13 
CZ2 HB2 HCB1 H  0 1 N N N 20.583 56.199 63.461 1.024  0.097  1.456  HB2 CZ2 14 
CZ2 HB3 HCB2 H  0 1 N N N 21.930 55.344 62.559 1.795  1.674  1.166  HB3 CZ2 15 
CZ2 HO1 HO1  H  0 1 N N N 16.129 53.188 63.893 -2.304 -2.022 1.372  HO1 CZ2 16 
CZ2 HO2 HO2  H  0 1 N N N 17.574 56.807 64.367 -3.948 -0.497 -0.822 HO2 CZ2 17 
CZ2 HXT HXT  H  0 1 N Y N 0.140  -0.939 0.042  5.117  0.140  0.397  HXT CZ2 18 
# 
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 
CZ2 N   CA  SING N N 1  
CZ2 N   H2  SING N N 2  
CZ2 N   H   SING N N 3  
CZ2 CA  CB  SING N N 4  
CZ2 CA  C   SING N N 5  
CZ2 CA  HCA SING N N 6  
CZ2 CB  SG  SING N N 7  
CZ2 CB  HB2 SING N N 8  
CZ2 CB  HB3 SING N N 9  
CZ2 SG  AS  SING N N 10 
CZ2 C   O   DOUB N N 11 
CZ2 C   OXT SING N N 12 
CZ2 AS  O1  SING N N 13 
CZ2 AS  O2  SING N N 14 
CZ2 O1  HO1 SING N N 15 
CZ2 O2  HO2 SING N N 16 
CZ2 OXT HXT SING N N 17 
# 
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 
CZ2 SMILES           ACDLabs              10.04 "O=C(O)C(N)CS[As](O)O"                                                           
CZ2 InChI            InChI                1.02b "InChI=1/C3H8AsNO4S/c5-2(3(6)7)1-10-4(8)9/h2,8-9H,1,5H2,(H,6,7)/t2-/m0/s1/f/h6H" 
CZ2 InChIKey         InChI                1.02b FZFDBYKEUGDOOP-ODVHTPRODZ                                                        
CZ2 SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CS[As](O)O)C(O)=O"                                                      
CZ2 SMILES           CACTVS               3.341 "N[CH](CS[As](O)O)C(O)=O"                                                        
CZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)S[As](O)O"                                                    
CZ2 SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S[As](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 
CZ2 "SYSTEMATIC NAME" ACDLabs              10.04 "S-(dihydroxyarsanyl)-L-cysteine"                        
CZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-dihydroxyarsanylsulfanyl-propanoic acid" 
# 
