data_T1A
# 
_chem_comp.id                                    T1A 
_chem_comp.name                                  "TETRAETHYLARSONIUM ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H20 As" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2005-04-09 
_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                        191.166 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T1A 
_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        2BOC 
_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 
T1A AS  AS  AS 1 0 N N N 232.147 232.037 25.772 ? ? ? AS  T1A 1  
T1A C1  C1  C  0 1 N N N 231.748 230.532 24.683 ? ? ? C1  T1A 2  
T1A C2  C2  C  0 1 N N N 231.616 229.292 25.542 ? ? ? C2  T1A 3  
T1A C3  C3  C  0 1 N N N 230.724 232.357 26.980 ? ? ? C3  T1A 4  
T1A C4  C4  C  0 1 N N N 229.446 232.619 26.214 ? ? ? C4  T1A 5  
T1A C5  C5  C  0 1 N N N 232.409 233.580 24.691 ? ? ? C5  T1A 6  
T1A C6  C6  C  0 1 N N N 232.693 234.785 25.563 ? ? ? C6  T1A 7  
T1A C7  C7  C  0 1 N N N 233.744 231.700 26.744 ? ? ? C7  T1A 8  
T1A C8  C8  C  0 1 N N N 234.861 231.294 25.807 ? ? ? C8  T1A 9  
T1A H11 1H1 H  0 1 N N N 230.844 230.700 24.051 ? ? ? H11 T1A 10 
T1A H12 2H1 H  0 1 N N N 232.495 230.397 23.866 ? ? ? H12 T1A 11 
T1A H21 1H2 H  0 1 N N N 231.381 228.408 24.902 ? ? ? H21 T1A 12 
T1A H22 2H2 H  0 1 N N N 232.519 229.123 26.173 ? ? ? H22 T1A 13 
T1A H23 3H2 H  0 1 N N N 230.868 229.426 26.358 ? ? ? H23 T1A 14 
T1A H31 1H3 H  0 1 N N N 230.607 231.529 27.717 ? ? ? H31 T1A 15 
T1A H32 2H3 H  0 1 N N N 230.959 233.179 27.695 ? ? ? H32 T1A 16 
T1A H41 1H4 H  0 1 N N N 228.608 232.807 26.925 ? ? ? H41 T1A 17 
T1A H42 2H4 H  0 1 N N N 229.562 233.447 25.476 ? ? ? H42 T1A 18 
T1A H43 3H4 H  0 1 N N N 229.210 231.796 25.499 ? ? ? H43 T1A 19 
T1A H51 1H5 H  0 1 N N N 233.204 233.422 23.925 ? ? ? H51 T1A 20 
T1A H52 2H5 H  0 1 N N N 231.550 233.757 24.001 ? ? ? H52 T1A 21 
T1A H61 1H6 H  0 1 N N N 232.846 235.689 24.929 ? ? ? H61 T1A 22 
T1A H62 2H6 H  0 1 N N N 231.897 234.942 26.328 ? ? ? H62 T1A 23 
T1A H63 3H6 H  0 1 N N N 233.551 234.608 26.252 ? ? ? H63 T1A 24 
T1A H71 1H7 H  0 1 N N N 234.032 232.568 27.380 ? ? ? H71 T1A 25 
T1A H72 2H7 H  0 1 N N N 233.586 230.947 27.551 ? ? ? H72 T1A 26 
T1A H81 1H8 H  0 1 N N N 235.798 231.096 26.377 ? ? ? H81 T1A 27 
T1A H82 2H8 H  0 1 N N N 234.572 230.425 25.170 ? ? ? H82 T1A 28 
T1A H83 3H8 H  0 1 N N N 235.018 232.046 24.999 ? ? ? H83 T1A 29 
# 
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 
T1A AS C1  SING N N 1  
T1A AS C3  SING N N 2  
T1A AS C5  SING N N 3  
T1A AS C7  SING N N 4  
T1A C1 C2  SING N N 5  
T1A C1 H11 SING N N 6  
T1A C1 H12 SING N N 7  
T1A C2 H21 SING N N 8  
T1A C2 H22 SING N N 9  
T1A C2 H23 SING N N 10 
T1A C3 C4  SING N N 11 
T1A C3 H31 SING N N 12 
T1A C3 H32 SING N N 13 
T1A C4 H41 SING N N 14 
T1A C4 H42 SING N N 15 
T1A C4 H43 SING N N 16 
T1A C5 C6  SING N N 17 
T1A C5 H51 SING N N 18 
T1A C5 H52 SING N N 19 
T1A C6 H61 SING N N 20 
T1A C6 H62 SING N N 21 
T1A C6 H63 SING N N 22 
T1A C7 C8  SING N N 23 
T1A C7 H71 SING N N 24 
T1A C7 H72 SING N N 25 
T1A C8 H81 SING N N 26 
T1A C8 H82 SING N N 27 
T1A C8 H83 SING N N 28 
# 
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 
T1A SMILES           ACDLabs              10.04 CC[As+](CC)(CC)CC                                   
T1A InChI            InChI                1.02b InChI=1/C8H20As/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 
T1A InChIKey         InChI                1.02b BFWXBFLSSRYKCS-UHFFFAOYAC                           
T1A SMILES_CANONICAL CACTVS               3.341 CC[As+](CC)(CC)CC                                   
T1A SMILES           CACTVS               3.341 CC[As+](CC)(CC)CC                                   
T1A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[As+](CC)(CC)CC                                   
T1A SMILES           "OpenEye OEToolkits" 1.5.0 CC[As+](CC)(CC)CC                                   
# 
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 
T1A "SYSTEMATIC NAME" ACDLabs              10.04 tetraethylarsonium 
T1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetraethylarsanium 
# 
