data_CAC
# 
_chem_comp.id                                    CAC 
_chem_comp.name                                  "CACODYLATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C2 H6 As O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        136.989 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CAC 
_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        1QQJ 
_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 
CAC AS  AS  AS 0  0 N N N -7.875  8.127 25.219 ? ? ? AS  CAC 1  
CAC O1  O1  O  0  1 N N N -7.834  8.918 26.861 ? ? ? O1  CAC 2  
CAC O2  O2  O  -1 1 N N N -8.103  9.162 23.790 ? ? ? O2  CAC 3  
CAC C1  C1  C  0  1 N N N -6.147  7.137 25.215 ? ? ? C1  CAC 4  
CAC C2  C2  C  0  1 N N N -9.167  6.642 25.290 ? ? ? C2  CAC 5  
CAC H11 1H1 H  0  1 N N N -6.172  6.653 24.210 ? ? ? H11 CAC 6  
CAC H12 2H1 H  0  1 N N N -5.243  7.755 25.423 ? ? ? H12 CAC 7  
CAC H13 3H1 H  0  1 N N N -5.993  6.443 26.074 ? ? ? H13 CAC 8  
CAC H21 1H2 H  0  1 N N N -9.192  6.158 24.285 ? ? ? H21 CAC 9  
CAC H22 2H2 H  0  1 N N N -8.949  5.919 26.111 ? ? ? H22 CAC 10 
CAC H23 3H2 H  0  1 N N N -10.175 6.964 25.638 ? ? ? H23 CAC 11 
# 
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 
CAC AS O1  DOUB N N 1  
CAC AS O2  SING N N 2  
CAC AS C1  SING N N 3  
CAC AS C2  SING N N 4  
CAC C1 H11 SING N N 5  
CAC C1 H12 SING N N 6  
CAC C1 H13 SING N N 7  
CAC C2 H21 SING N N 8  
CAC C2 H22 SING N N 9  
CAC C2 H23 SING N N 10 
# 
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 
CAC SMILES           ACDLabs              10.04 [O-][As](=O)(C)C                                             
CAC InChI            InChI                1.02b InChI=1/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1/fC2H6AsO2/q-1 
CAC InChIKey         InChI                1.02b OGGXGZAMXPVRFZ-XWSQCFIRCQ                                    
CAC SMILES_CANONICAL CACTVS               3.341 C[As](C)([O-])=O                                             
CAC SMILES           CACTVS               3.341 C[As](C)([O-])=O                                             
CAC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[As](=O)(C)[O-]                                             
CAC SMILES           "OpenEye OEToolkits" 1.5.0 C[As](=O)(C)[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 
CAC "SYSTEMATIC NAME" ACDLabs              10.04 dimethylarsinate 
CAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dimethylarsinate 
# 
