data_TTA
# 
_chem_comp.id                                    TTA 
_chem_comp.name                                  TETRAPHENYL-ARSONIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 As" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-01-24 
_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                        383.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TTA 
_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        1HYV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TTA AS  AS  AS 1 0 N N N 6.327  46.127 -10.786 ? ? ? AS  TTA 1  
TTA C1  C1  C  0 1 Y N N 5.569  44.869 -12.019 ? ? ? C1  TTA 2  
TTA C2  C2  C  0 1 Y N N 5.701  43.481 -11.925 ? ? ? C2  TTA 3  
TTA C3  C3  C  0 1 Y N N 5.066  42.685 -12.886 ? ? ? C3  TTA 4  
TTA C4  C4  C  0 1 Y N N 4.308  43.263 -13.866 ? ? ? C4  TTA 5  
TTA C5  C5  C  0 1 Y N N 4.139  44.655 -13.980 ? ? ? C5  TTA 6  
TTA C6  C6  C  0 1 Y N N 4.774  45.528 -13.017 ? ? ? C6  TTA 7  
TTA C7  C7  C  0 1 Y N N 4.902  46.872 -9.816  ? ? ? C7  TTA 8  
TTA C8  C8  C  0 1 Y N N 4.970  47.313 -8.448  ? ? ? C8  TTA 9  
TTA C9  C9  C  0 1 Y N N 3.851  47.831 -7.804  ? ? ? C9  TTA 10 
TTA C10 C10 C  0 1 Y N N 2.615  47.891 -8.534  ? ? ? C10 TTA 11 
TTA C11 C11 C  0 1 Y N N 2.543  47.424 -9.910  ? ? ? C11 TTA 12 
TTA C12 C12 C  0 1 Y N N 3.660  46.911 -10.554 ? ? ? C12 TTA 13 
TTA C13 C13 C  0 1 Y N N 7.430  47.192 -11.894 ? ? ? C13 TTA 14 
TTA C14 C14 C  0 1 Y N N 8.413  48.108 -11.288 ? ? ? C14 TTA 15 
TTA C15 C15 C  0 1 Y N N 9.346  48.790 -12.212 ? ? ? C15 TTA 16 
TTA C16 C16 C  0 1 Y N N 9.301  48.470 -13.624 ? ? ? C16 TTA 17 
TTA C17 C17 C  0 1 Y N N 8.424  47.512 -14.191 ? ? ? C17 TTA 18 
TTA C18 C18 C  0 1 Y N N 7.524  46.843 -13.323 ? ? ? C18 TTA 19 
TTA C19 C19 C  0 1 Y N N 7.486  45.333 -9.472  ? ? ? C19 TTA 20 
TTA C20 C20 C  0 1 Y N N 6.952  45.114 -8.183  ? ? ? C20 TTA 21 
TTA C21 C21 C  0 1 Y N N 7.862  44.534 -7.250  ? ? ? C21 TTA 22 
TTA C22 C22 C  0 1 Y N N 9.126  44.236 -7.595  ? ? ? C22 TTA 23 
TTA C23 C23 C  0 1 Y N N 9.707  44.461 -8.898  ? ? ? C23 TTA 24 
TTA C24 C24 C  0 1 Y N N 8.788  45.061 -9.894  ? ? ? C24 TTA 25 
TTA HC2 HC2 H  0 1 N N N 6.291  43.025 -11.112 ? ? ? HC2 TTA 26 
TTA HC3 HC3 H  0 1 N N N 5.164  41.586 -12.870 ? ? ? HC3 TTA 27 
TTA HC4 HC4 H  0 1 N N N 3.818  42.586 -14.586 ? ? ? HC4 TTA 28 
TTA HC5 HC5 H  0 1 N N N 3.523  45.052 -14.804 ? ? ? HC5 TTA 29 
TTA HC6 HC6 H  0 1 N N N 4.659  46.624 -13.042 ? ? ? HC6 TTA 30 
TTA HC8 HC8 H  0 1 N N N 5.910  47.252 -7.874  ? ? ? HC8 TTA 31 
TTA HC9 HC9 H  0 1 N N N 3.939  48.178 -6.761  ? ? ? HC9 TTA 32 
TTA H10 H10 H  0 1 N N N 1.718  48.297 -8.036  ? ? ? H10 TTA 33 
TTA H11 H11 H  0 1 N N N 1.604  47.460 -10.487 ? ? ? H11 TTA 34 
TTA H12 H12 H  0 1 N N N 3.566  46.554 -11.593 ? ? ? H12 TTA 35 
TTA H14 H14 H  0 1 N N N 8.448  48.274 -10.198 ? ? ? H14 TTA 36 
TTA H15 H15 H  0 1 N N N 10.073 49.535 -11.849 ? ? ? H15 TTA 37 
TTA H16 H16 H  0 1 N N N 9.982  48.992 -14.316 ? ? ? H16 TTA 38 
TTA H17 H17 H  0 1 N N N 8.441  47.294 -15.272 ? ? ? H17 TTA 39 
TTA H18 H18 H  0 1 N N N 6.895  46.049 -13.760 ? ? ? H18 TTA 40 
TTA H20 H20 H  0 1 N N N 5.911  45.374 -7.926  ? ? ? H20 TTA 41 
TTA H21 H21 H  0 1 N N N 7.574  44.304 -6.210  ? ? ? H21 TTA 42 
TTA H22 H22 H  0 1 N N N 9.711  43.788 -6.774  ? ? ? H22 TTA 43 
TTA H23 H23 H  0 1 N N N 10.756 44.198 -9.112  ? ? ? H23 TTA 44 
TTA H24 H24 H  0 1 N N N 9.068  45.301 -10.933 ? ? ? H24 TTA 45 
# 
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 
TTA AS  C1  SING N N 1  
TTA AS  C7  SING N N 2  
TTA AS  C13 SING N N 3  
TTA AS  C19 SING N N 4  
TTA C1  C2  DOUB Y N 5  
TTA C1  C6  SING Y N 6  
TTA C2  C3  SING Y N 7  
TTA C2  HC2 SING N N 8  
TTA C3  C4  DOUB Y N 9  
TTA C3  HC3 SING N N 10 
TTA C4  C5  SING Y N 11 
TTA C4  HC4 SING N N 12 
TTA C5  C6  DOUB Y N 13 
TTA C5  HC5 SING N N 14 
TTA C6  HC6 SING N N 15 
TTA C7  C8  DOUB Y N 16 
TTA C7  C12 SING Y N 17 
TTA C8  C9  SING Y N 18 
TTA C8  HC8 SING N N 19 
TTA C9  C10 DOUB Y N 20 
TTA C9  HC9 SING N N 21 
TTA C10 C11 SING Y N 22 
TTA C10 H10 SING N N 23 
TTA C11 C12 DOUB Y N 24 
TTA C11 H11 SING N N 25 
TTA C12 H12 SING N N 26 
TTA C13 C14 DOUB Y N 27 
TTA C13 C18 SING Y N 28 
TTA C14 C15 SING Y N 29 
TTA C14 H14 SING N N 30 
TTA C15 C16 DOUB Y N 31 
TTA C15 H15 SING N N 32 
TTA C16 C17 SING Y N 33 
TTA C16 H16 SING N N 34 
TTA C17 C18 DOUB Y N 35 
TTA C17 H17 SING N N 36 
TTA C18 H18 SING N N 37 
TTA C19 C20 DOUB Y N 38 
TTA C19 C24 SING Y N 39 
TTA C20 C21 SING Y N 40 
TTA C20 H20 SING N N 41 
TTA C21 C22 DOUB Y N 42 
TTA C21 H21 SING N N 43 
TTA C22 C23 SING Y N 44 
TTA C22 H22 SING N N 45 
TTA C23 C24 DOUB Y N 46 
TTA C23 H23 SING N N 47 
TTA C24 H24 SING N N 48 
# 
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 
TTA SMILES           ACDLabs              10.04 c1c(cccc1)[As+](c2ccccc2)(c3ccccc3)c4ccccc4                                                               
TTA InChI            InChI                1.02b InChI=1/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 
TTA InChIKey         InChI                1.02b PJMJFVQKDBRMIP-UHFFFAOYAY                                                                                 
TTA SMILES_CANONICAL CACTVS               3.341 c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccccc4                                                               
TTA SMILES           CACTVS               3.341 c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccccc4                                                               
TTA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccccc4                                                               
TTA SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccccc4                                                               
# 
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 
TTA "SYSTEMATIC NAME" ACDLabs              10.04 tetraphenylarsonium 
TTA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetraphenylarsanium 
# 
