data_P4P
# 
_chem_comp.id                                    P4P 
_chem_comp.name                                  TETRAPHENYLPHOSPHONIUM 
_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                     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                         119 
_chem_comp.formula_weight                        339.389 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P4P 
_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        2BOW 
_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 
P4P P   P   P 1 1 N N N -16.445 73.074 26.211 0.000  0.000  0.000  P   P4P 1  
P4P C1A C1A C 0 1 Y N N -16.254 74.375 25.032 1.232  1.287  -0.345 C1A P4P 2  
P4P C2A C2A C 0 1 Y N N -16.972 75.572 25.090 2.462  1.252  0.284  C2A P4P 3  
P4P C3A C3A C 0 1 Y N N -16.775 76.560 24.123 3.400  2.233  0.023  C3A P4P 4  
P4P C4A C4A C 0 1 Y N N -15.854 76.358 23.092 3.109  3.248  -0.869 C4A P4P 5  
P4P C5A C5A C 0 1 Y N N -15.132 75.168 23.025 1.879  3.282  -1.499 C5A P4P 6  
P4P C6A C6A C 0 1 Y N N -15.328 74.180 23.991 0.940  2.302  -1.237 C6A P4P 7  
P4P C1C C1C C 0 1 Y N N -15.260 73.254 27.521 -1.235 -0.026 -1.329 C1C P4P 8  
P4P C6C C6C C 0 1 Y N N -13.935 73.551 27.178 -1.153 -0.976 -2.329 C6C P4P 9  
P4P C5C C5C C 0 1 Y N N -12.955 73.699 28.172 -2.094 -0.996 -3.342 C5C P4P 10 
P4P C4C C4C C 0 1 Y N N -13.296 73.541 29.507 -3.117 -0.066 -3.353 C4C P4P 11 
P4P C3C C3C C 0 1 Y N N -14.611 73.239 29.861 -3.199 0.884  -2.352 C3C P4P 12 
P4P C2C C2C C 0 1 Y N N -15.589 73.095 28.866 -2.260 0.901  -1.337 C2C P4P 13 
P4P C1D C1D C 0 1 Y N N -16.209 71.507 25.315 0.822  -1.614 0.094  C1D P4P 14 
P4P C6D C6D C 0 1 Y N N -16.781 71.408 24.039 0.306  -2.606 0.907  C6D P4P 15 
P4P C5D C5D C 0 1 Y N N -16.643 70.240 23.287 0.933  -3.836 0.978  C5D P4P 16 
P4P C4D C4D C 0 1 Y N N -15.939 69.157 23.810 2.074  -4.075 0.236  C4D P4P 17 
P4P C3D C3D C 0 1 Y N N -15.373 69.232 25.084 2.589  -3.084 -0.578 C3D P4P 18 
P4P C2D C2D C 0 1 Y N N -15.512 70.407 25.835 1.960  -1.855 -0.653 C2D P4P 19 
P4P C6B C6B C 0 1 Y N N -18.870 71.954 26.641 -0.174 1.117  2.536  C6B P4P 20 
P4P C5B C5B C 0 1 Y N N -20.142 71.831 27.199 -0.799 1.390  3.738  C5B P4P 21 
P4P C4B C4B C 0 1 Y N N -20.589 72.785 28.104 -2.066 0.895  3.987  C4B P4P 22 
P4P C3B C3B C 0 1 Y N N -19.766 73.868 28.451 -2.708 0.129  3.032  C3B P4P 23 
P4P C2B C2B C 0 1 Y N N -18.483 73.988 27.885 -2.084 -0.141 1.828  C2B P4P 24 
P4P C1B C1B C 0 1 Y N N -18.032 73.032 26.975 -0.818 0.355  1.579  C1B P4P 25 
P4P H2A H2A H 0 1 N N N -17.698 75.737 25.903 2.690  0.459  0.982  H2A P4P 26 
P4P H3A H3A H 0 1 N N N -17.347 77.501 24.173 4.362  2.206  0.515  H3A P4P 27 
P4P H4A H4A H 0 1 N N N -15.696 77.139 22.329 3.843  4.012  -1.077 H4A P4P 28 
P4P H5A H5A H 0 1 N N N -14.407 75.008 22.209 1.651  4.076  -2.195 H5A P4P 29 
P4P H6A H6A H 0 1 N N N -14.749 73.242 23.931 -0.021 2.329  -1.728 H6A P4P 30 
P4P H6C H6C H 0 1 N N N -13.661 73.669 26.116 -0.354 -1.703 -2.321 H6C P4P 31 
P4P H5C H5C H 0 1 N N N -11.912 73.940 27.903 -2.030 -1.738 -4.124 H5C P4P 32 
P4P H4C H4C H 0 1 N N N -12.523 73.655 30.285 -3.852 -0.081 -4.145 H4C P4P 33 
P4P H3C H3C H 0 1 N N N -14.876 73.114 30.924 -3.998 1.610  -2.361 H3C P4P 34 
P4P H2C H2C H 0 1 N N N -16.628 72.854 29.144 -2.324 1.643  -0.555 H2C P4P 35 
P4P H6D H6D H 0 1 N N N -17.346 72.258 23.622 -0.585 -2.419 1.487  H6D P4P 36 
P4P H5D H5D H 0 1 N N N -17.089 70.172 22.280 0.530  -4.611 1.614  H5D P4P 37 
P4P H4D H4D H 0 1 N N N -15.829 68.236 23.212 2.564  -5.036 0.292  H4D P4P 38 
P4P H3D H3D H 0 1 N N N -14.820 68.369 25.493 3.481  -3.270 -1.158 H3D P4P 39 
P4P H2D H2D H 0 1 N N N -15.069 70.466 26.843 2.363  -1.080 -1.289 H2D P4P 40 
P4P H6B H6B H 0 1 N N N -18.522 71.189 25.926 0.815  1.504  2.342  H6B P4P 41 
P4P H5B H5B H 0 1 N N N -20.791 70.982 26.925 -0.298 1.989  4.484  H5B P4P 42 
P4P H4B H4B H 0 1 N N N -21.594 72.682 28.545 -2.553 1.107  4.927  H4B P4P 43 
P4P H3B H3B H 0 1 N N N -20.127 74.624 29.168 -3.697 -0.258 3.226  H3B P4P 44 
P4P H2B H2B H 0 1 N N N -17.828 74.833 28.155 -2.586 -0.740 1.083  H2B P4P 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 
P4P P   C1A SING N N 1  
P4P P   C1C SING N N 2  
P4P P   C1D SING N N 3  
P4P P   C1B SING N N 4  
P4P C1A C2A SING Y N 5  
P4P C1A C6A DOUB Y N 6  
P4P C2A C3A DOUB Y N 7  
P4P C2A H2A SING N N 8  
P4P C3A C4A SING Y N 9  
P4P C3A H3A SING N N 10 
P4P C4A C5A DOUB Y N 11 
P4P C4A H4A SING N N 12 
P4P C5A C6A SING Y N 13 
P4P C5A H5A SING N N 14 
P4P C6A H6A SING N N 15 
P4P C1C C6C DOUB Y N 16 
P4P C1C C2C SING Y N 17 
P4P C6C C5C SING Y N 18 
P4P C6C H6C SING N N 19 
P4P C5C C4C DOUB Y N 20 
P4P C5C H5C SING N N 21 
P4P C4C C3C SING Y N 22 
P4P C4C H4C SING N N 23 
P4P C3C C2C DOUB Y N 24 
P4P C3C H3C SING N N 25 
P4P C2C H2C SING N N 26 
P4P C1D C6D DOUB Y N 27 
P4P C1D C2D SING Y N 28 
P4P C6D C5D SING Y N 29 
P4P C6D H6D SING N N 30 
P4P C5D C4D DOUB Y N 31 
P4P C5D H5D SING N N 32 
P4P C4D C3D SING Y N 33 
P4P C4D H4D SING N N 34 
P4P C3D C2D DOUB Y N 35 
P4P C3D H3D SING N N 36 
P4P C2D H2D SING N N 37 
P4P C6B C5B DOUB Y N 38 
P4P C6B C1B SING Y N 39 
P4P C6B H6B SING N N 40 
P4P C5B C4B SING Y N 41 
P4P C5B H5B SING N N 42 
P4P C4B C3B DOUB Y N 43 
P4P C4B H4B SING N N 44 
P4P C3B C2B SING Y N 45 
P4P C3B H3B SING N N 46 
P4P C2B C1B DOUB Y N 47 
P4P 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 
P4P SMILES           ACDLabs              10.04 c1c(cccc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4                                                               
P4P 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 
P4P InChIKey         InChI                1.02b USFPINLPPFWTJW-UHFFFAOYAM                                                                                
P4P SMILES_CANONICAL CACTVS               3.341 c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4                                                               
P4P SMILES           CACTVS               3.341 c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4                                                               
P4P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4                                                               
P4P 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 
P4P "SYSTEMATIC NAME" ACDLabs              10.04 tetraphenylphosphonium 
P4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetraphenylphosphanium 
# 
