data_TTO
# 
_chem_comp.id                                    TTO 
_chem_comp.name                                  (3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 As O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-02-01 
_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                        415.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TTO 
_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        1HYZ 
_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 
TTO AS  AS  AS 1 0 N N N 6.332 46.102 -10.652 -0.431 -0.003 -0.009 AS  TTO 1  
TTO C1  C1  C  0 1 Y N N 5.469 44.979 -11.923 -0.999 0.176  -1.907 C1  TTO 2  
TTO C2  C2  C  0 1 Y N N 5.525 43.578 -11.753 -2.291 -0.152 -2.276 C2  TTO 3  
TTO C3  C3  C  0 1 Y N N 4.844 42.855 -12.699 -2.685 -0.027 -3.595 C3  TTO 4  
TTO C4  C4  C  0 1 Y N N 4.186 43.385 -13.761 -1.789 0.425  -4.545 C4  TTO 5  
TTO C5  C5  C  0 1 Y N N 4.119 44.776 -13.962 -0.498 0.754  -4.176 C5  TTO 6  
TTO C6  C6  C  0 1 Y N N 4.786 45.625 -12.993 -0.104 0.633  -2.856 C6  TTO 7  
TTO C7  C7  C  0 1 Y N N ?     ?      ?       -0.783 1.703  0.953  C7  TTO 8  
TTO C8  C8  C  0 1 Y N N ?     ?      ?       0.251  2.364  1.589  C8  TTO 9  
TTO C9  C9  C  0 1 Y N N ?     ?      ?       0.006  3.549  2.257  C9  TTO 10 
TTO C10 C10 C  0 1 Y N N ?     ?      ?       -1.273 4.074  2.289  C10 TTO 11 
TTO C11 C11 C  0 1 Y N N ?     ?      ?       -2.307 3.413  1.652  C11 TTO 12 
TTO C12 C12 C  0 1 Y N N ?     ?      ?       -2.061 2.230  0.980  C12 TTO 13 
TTO C13 C13 C  0 1 Y N N ?     ?      ?       -1.455 -1.475 0.854  C13 TTO 14 
TTO C14 C14 C  0 1 Y N N ?     ?      ?       -2.561 -1.184 1.632  C14 TTO 15 
TTO C15 C15 C  0 1 Y N N ?     ?      ?       -3.272 -2.206 2.231  C15 TTO 16 
TTO C16 C16 C  0 1 Y N N ?     ?      ?       -2.878 -3.519 2.053  C16 TTO 17 
TTO C17 C17 C  0 1 Y N N ?     ?      ?       -1.773 -3.810 1.275  C17 TTO 18 
TTO C18 C18 C  0 1 Y N N ?     ?      ?       -1.064 -2.788 0.672  C18 TTO 19 
TTO C19 C19 C  0 1 Y N N ?     ?      ?       1.514  -0.417 0.065  C19 TTO 20 
TTO C20 C20 C  0 1 Y N N ?     ?      ?       2.441  0.602  -0.055 C20 TTO 21 
TTO C21 C21 C  0 1 Y N N ?     ?      ?       3.796  0.316  -0.003 C21 TTO 22 
TTO C22 C22 C  0 1 Y N N ?     ?      ?       4.220  -0.998 0.170  C22 TTO 23 
TTO C23 C23 C  0 1 Y N N ?     ?      ?       3.286  -2.014 0.289  C23 TTO 24 
TTO C24 C24 C  0 1 Y N N ?     ?      ?       1.936  -1.721 0.242  C24 TTO 25 
TTO O1  O1  O  0 1 N N N ?     ?      ?       4.709  1.317  -0.121 O1  TTO 26 
TTO O2  O2  O  0 1 N N N ?     ?      ?       5.549  -1.284 0.221  O2  TTO 27 
TTO HC2 HC2 H  0 1 N N N 6.063 43.112 -10.941 -2.991 -0.505 -1.534 HC2 TTO 28 
TTO HC3 HC3 H  0 1 N N N 4.830 41.781 -12.590 -3.694 -0.284 -3.883 HC3 TTO 29 
TTO HC4 HC4 H  0 1 N N N 3.704 42.725 -14.467 -2.097 0.522  -5.576 HC4 TTO 30 
TTO HC5 HC5 H  0 1 N N N 3.591 45.196 -14.806 0.203  1.107  -4.918 HC5 TTO 31 
TTO HC6 HC6 H  0 1 N N N 4.766 46.701 -13.079 0.903  0.894  -2.568 HC6 TTO 32 
TTO HC8 HC8 H  0 1 N N N ?     ?      ?       1.250  1.955  1.565  HC8 TTO 33 
TTO HC9 HC9 H  0 1 N N N ?     ?      ?       0.813  4.066  2.755  HC9 TTO 34 
TTO H10 H10 H  0 1 N N N ?     ?      ?       -1.464 4.999  2.811  H10 TTO 35 
TTO H11 H11 H  0 1 N N N ?     ?      ?       -3.306 3.823  1.677  H11 TTO 36 
TTO H12 H12 H  0 1 N N N ?     ?      ?       -2.868 1.716  0.479  H12 TTO 37 
TTO H14 H14 H  0 1 N N N ?     ?      ?       -2.869 -0.158 1.770  H14 TTO 38 
TTO H15 H15 H  0 1 N N N ?     ?      ?       -4.136 -1.979 2.839  H15 TTO 39 
TTO H16 H16 H  0 1 N N N ?     ?      ?       -3.434 -4.318 2.522  H16 TTO 40 
TTO H17 H17 H  0 1 N N N ?     ?      ?       -1.465 -4.836 1.137  H17 TTO 41 
TTO H18 H18 H  0 1 N N N ?     ?      ?       -0.203 -3.016 0.062  H18 TTO 42 
TTO H20 H20 H  0 1 N N N ?     ?      ?       2.109  1.621  -0.189 H20 TTO 43 
TTO H23 H23 H  0 1 N N N ?     ?      ?       3.613  -3.035 0.423  H23 TTO 44 
TTO H24 H24 H  0 1 N N N ?     ?      ?       1.209  -2.514 0.340  H24 TTO 45 
TTO HO1 HO1 H  0 1 N N N ?     ?      ?       4.963  1.719  0.720  HO1 TTO 46 
TTO HO2 HO2 H  0 1 N N N ?     ?      ?       5.924  -1.254 1.112  HO2 TTO 47 
# 
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 
TTO AS  C1  SING N N 1  
TTO AS  C7  SING N N 2  
TTO AS  C13 SING N N 3  
TTO AS  C19 SING N N 4  
TTO C1  C2  DOUB Y N 5  
TTO C1  C6  SING Y N 6  
TTO C2  C3  SING Y N 7  
TTO C2  HC2 SING N N 8  
TTO C3  C4  DOUB Y N 9  
TTO C3  HC3 SING N N 10 
TTO C4  C5  SING Y N 11 
TTO C4  HC4 SING N N 12 
TTO C5  C6  DOUB Y N 13 
TTO C5  HC5 SING N N 14 
TTO C6  HC6 SING N N 15 
TTO C7  C8  DOUB Y N 16 
TTO C7  C12 SING Y N 17 
TTO C8  C9  SING Y N 18 
TTO C8  HC8 SING N N 19 
TTO C9  C10 DOUB Y N 20 
TTO C9  HC9 SING N N 21 
TTO C10 C11 SING Y N 22 
TTO C10 H10 SING N N 23 
TTO C11 C12 DOUB Y N 24 
TTO C11 H11 SING N N 25 
TTO C12 H12 SING N N 26 
TTO C13 C14 DOUB Y N 27 
TTO C13 C18 SING Y N 28 
TTO C14 C15 SING Y N 29 
TTO C14 H14 SING N N 30 
TTO C15 C16 DOUB Y N 31 
TTO C15 H15 SING N N 32 
TTO C16 C17 SING Y N 33 
TTO C16 H16 SING N N 34 
TTO C17 C18 DOUB Y N 35 
TTO C17 H17 SING N N 36 
TTO C18 H18 SING N N 37 
TTO C19 C20 DOUB Y N 38 
TTO C19 C24 SING Y N 39 
TTO C20 C21 SING Y N 40 
TTO C20 H20 SING N N 41 
TTO C21 C22 DOUB Y N 42 
TTO C21 O1  SING N N 43 
TTO C22 C23 SING Y N 44 
TTO C22 O2  SING N N 45 
TTO C23 C24 DOUB Y N 46 
TTO C23 H23 SING N N 47 
TTO C24 H24 SING N N 48 
TTO O1  HO1 SING N N 49 
TTO O2  HO2 SING N N 50 
# 
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 
TTO SMILES           ACDLabs              10.04 Oc1cc(ccc1O)[As+](c2ccccc2)(c3ccccc3)c4ccccc4                                                                                                         
TTO InChI            InChI                1.02b InChI=1/C24H19AsO2/c26-23-17-16-22(18-24(23)27)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H-,26,27)/p+1/fC24H20AsO2/h26-27H/q+1 
TTO InChIKey         InChI                1.02b AYGYLFIDAXGERM-AAILSUBUCS                                                                                                                             
TTO SMILES_CANONICAL CACTVS               3.341 Oc1ccc(cc1O)[As+](c2ccccc2)(c3ccccc3)c4ccccc4                                                                                                         
TTO SMILES           CACTVS               3.341 Oc1ccc(cc1O)[As+](c2ccccc2)(c3ccccc3)c4ccccc4                                                                                                         
TTO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccc(c(c4)O)O                                                                                                     
TTO SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccc(c(c4)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 
TTO "SYSTEMATIC NAME" ACDLabs              10.04 (3,4-dihydroxyphenyl)(triphenyl)arsonium 
TTO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3,4-dihydroxyphenyl)-triphenyl-arsanium 
# 
