data_119
# 
_chem_comp.id                                    119 
_chem_comp.name                                  "TETRAPHENYLPHOSPHONIUM ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2000-05-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      P4P 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        339.389 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     119 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1EXJ 
_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 
119 P   P   P 1 1 N N N 70.735 137.465 83.383 0.000  0.000  0.000  P   119 1  
119 C1A C1A C 0 1 Y N N 70.341 139.051 82.670 1.232  1.287  -0.345 C1A 119 2  
119 C2A C2A C 0 1 Y N N 71.313 140.033 82.457 2.462  1.252  0.284  C2A 119 3  
119 C3A C3A C 0 1 Y N N 70.960 141.277 81.895 3.400  2.233  0.023  C3A 119 4  
119 C4A C4A C 0 1 Y N N 69.619 141.540 81.550 3.109  3.248  -0.869 C4A 119 5  
119 C5A C5A C 0 1 Y N N 68.642 140.571 81.763 1.879  3.282  -1.499 C5A 119 6  
119 C6A C6A C 0 1 Y N N 69.003 139.330 82.326 0.940  2.302  -1.237 C6A 119 7  
119 C1C C1C C 0 1 Y N N 69.311 136.470 83.611 -1.235 -0.026 -1.329 C1C 119 8  
119 C6C C6C C 0 1 Y N N 68.359 136.415 82.592 -1.153 -0.976 -2.329 C6C 119 9  
119 C5C C5C C 0 1 Y N N 67.219 135.637 82.733 -2.094 -0.996 -3.342 C5C 119 10 
119 C4C C4C C 0 1 Y N N 67.023 134.888 83.903 -3.117 -0.066 -3.353 C4C 119 11 
119 C3C C3C C 0 1 Y N N 67.965 134.926 84.924 -3.199 0.884  -2.352 C3C 119 12 
119 C2C C2C C 0 1 Y N N 69.107 135.714 84.776 -2.260 0.901  -1.337 C2C 119 13 
119 C1D C1D C 0 1 Y N N 71.437 137.796 84.915 0.822  -1.614 0.094  C1D 119 14 
119 C6D C6D C 0 1 Y N N 72.829 137.721 85.028 0.306  -2.606 0.907  C6D 119 15 
119 C5D C5D C 0 1 Y N N 73.450 137.988 86.251 0.933  -3.836 0.978  C5D 119 16 
119 C4D C4D C 0 1 Y N N 72.675 138.341 87.357 2.074  -4.075 0.236  C4D 119 17 
119 C3D C3D C 0 1 Y N N 71.279 138.426 87.245 2.589  -3.084 -0.578 C3D 119 18 
119 C2D C2D C 0 1 Y N N 70.672 138.157 86.035 1.960  -1.855 -0.653 C2D 119 19 
119 C6B C6B C 0 1 Y N N 72.921 137.055 81.833 -0.174 1.117  2.536  C6B 119 20 
119 C5B C5B C 0 1 Y N N 73.787 136.278 81.060 -0.799 1.390  3.738  C5B 119 21 
119 C4B C4B C 0 1 Y N N 73.535 134.913 80.887 -2.066 0.895  3.987  C4B 119 22 
119 C3B C3B C 0 1 Y N N 72.427 134.330 81.476 -2.708 0.129  3.032  C3B 119 23 
119 C2B C2B C 0 1 Y N N 71.567 135.106 82.232 -2.084 -0.141 1.828  C2B 119 24 
119 C1B C1B C 0 1 Y N N 71.805 136.471 82.421 -0.818 0.355  1.579  C1B 119 25 
119 H2A H2A H 0 1 N N N 72.360 139.825 82.732 2.690  0.459  0.982  H2A 119 26 
119 H3A H3A H 0 1 N N N 71.733 142.044 81.725 4.362  2.206  0.515  H3A 119 27 
119 H4A H4A H 0 1 N N N 69.332 142.510 81.110 3.843  4.012  -1.077 H4A 119 28 
119 H5A H5A H 0 1 N N N 67.595 140.783 81.489 1.651  4.076  -2.195 H5A 119 29 
119 H6A H6A H 0 1 N N N 68.226 138.565 82.500 -0.021 2.329  -1.728 H6A 119 30 
119 H6C H6C H 0 1 N N N 68.509 136.993 81.664 -0.354 -1.703 -2.321 H6C 119 31 
119 H5C H5C H 0 1 N N N 66.473 135.614 81.920 -2.030 -1.738 -4.124 H5C 119 32 
119 H4C H4C H 0 1 N N N 66.121 134.264 84.021 -3.852 -0.081 -4.145 H4C 119 33 
119 H3C H3C H 0 1 N N N 67.807 134.336 85.842 -3.998 1.610  -2.361 H3C 119 34 
119 H2C H2C H 0 1 N N N 69.854 135.739 85.586 -2.324 1.643  -0.555 H2C 119 35 
119 H6D H6D H 0 1 N N N 73.439 137.450 84.149 -0.585 -2.419 1.487  H6D 119 36 
119 H5D H5D H 0 1 N N N 74.547 137.920 86.342 0.530  -4.611 1.614  H5D 119 37 
119 H4D H4D H 0 1 N N N 73.166 138.553 88.321 2.564  -5.036 0.292  H4D 119 38 
119 H3D H3D H 0 1 N N N 70.656 138.705 88.111 3.481  -3.270 -1.158 H3D 119 39 
119 H2D H2D H 0 1 N N N 69.573 138.230 85.963 2.363  -1.080 -1.289 H2D 119 40 
119 H6B H6B H 0 1 N N N 73.118 138.130 81.979 0.815  1.504  2.342  H6B 119 41 
119 H5B H5B H 0 1 N N N 74.668 136.741 80.586 -0.298 1.989  4.484  H5B 119 42 
119 H4B H4B H 0 1 N N N 74.215 134.291 80.281 -2.553 1.107  4.927  H4B 119 43 
119 H3B H3B H 0 1 N N N 72.230 133.252 81.343 -3.697 -0.258 3.226  H3B 119 44 
119 H2B H2B H 0 1 N N N 70.682 134.631 82.688 -2.586 -0.740 1.083  H2B 119 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 
119 P   C1A SING N N 1  
119 P   C1C SING N N 2  
119 P   C1D SING N N 3  
119 P   C1B SING N N 4  
119 C1A C2A SING Y N 5  
119 C1A C6A DOUB Y N 6  
119 C2A C3A DOUB Y N 7  
119 C2A H2A SING N N 8  
119 C3A C4A SING Y N 9  
119 C3A H3A SING N N 10 
119 C4A C5A DOUB Y N 11 
119 C4A H4A SING N N 12 
119 C5A C6A SING Y N 13 
119 C5A H5A SING N N 14 
119 C6A H6A SING N N 15 
119 C1C C6C DOUB Y N 16 
119 C1C C2C SING Y N 17 
119 C6C C5C SING Y N 18 
119 C6C H6C SING N N 19 
119 C5C C4C DOUB Y N 20 
119 C5C H5C SING N N 21 
119 C4C C3C SING Y N 22 
119 C4C H4C SING N N 23 
119 C3C C2C DOUB Y N 24 
119 C3C H3C SING N N 25 
119 C2C H2C SING N N 26 
119 C1D C6D DOUB Y N 27 
119 C1D C2D SING Y N 28 
119 C6D C5D SING Y N 29 
119 C6D H6D SING N N 30 
119 C5D C4D DOUB Y N 31 
119 C5D H5D SING N N 32 
119 C4D C3D SING Y N 33 
119 C4D H4D SING N N 34 
119 C3D C2D DOUB Y N 35 
119 C3D H3D SING N N 36 
119 C2D H2D SING N N 37 
119 C6B C5B DOUB Y N 38 
119 C6B C1B SING Y N 39 
119 C6B H6B SING N N 40 
119 C5B C4B SING Y N 41 
119 C5B H5B SING N N 42 
119 C4B C3B DOUB Y N 43 
119 C4B H4B SING N N 44 
119 C3B C2B SING Y N 45 
119 C3B H3B SING N N 46 
119 C2B C1B DOUB Y N 47 
119 C2B H2B 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 
119 SMILES           ACDLabs              10.04 c1c(cccc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4                                                               
119 InChI            InChI                1.02b InChI=1/C24H20P/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 
119 InChIKey         InChI                1.02b USFPINLPPFWTJW-UHFFFAOYAM                                                                                
119 SMILES_CANONICAL CACTVS               3.341 c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4                                                               
119 SMILES           CACTVS               3.341 c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4                                                               
119 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4                                                               
119 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[P+](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 
119 "SYSTEMATIC NAME" ACDLabs              10.04 tetraphenylphosphonium 
119 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetraphenylphosphanium 
# 
