data_787
# 
_chem_comp.id                                    787 
_chem_comp.name                                  "(PHENYL-PHOSPHONO-METHYL)-PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 O6 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RU78783 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-20 
_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                        252.098 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     787 
_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        1O4R 
_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 
787 C1  C1  C 0 1 Y N N 17.751 24.338 19.042 -3.889 0.072  0.316  C1  787 1  
787 C2  C2  C 0 1 Y N N 16.878 24.573 17.968 -3.504 0.077  -1.011 C2  787 2  
787 C3  C3  C 0 1 Y N N 16.779 25.844 17.344 -2.162 0.052  -1.342 C3  787 3  
787 C4  C4  C 0 1 Y N N 17.568 26.910 17.940 -1.205 0.023  -0.345 C4  787 4  
787 C5  C5  C 0 1 Y N N 18.539 26.655 18.948 -1.590 0.012  0.983  C5  787 5  
787 C6  C6  C 0 1 Y N N 18.576 25.354 19.564 -2.932 0.042  1.313  C6  787 6  
787 C7  C7  C 0 1 N N N 17.388 28.197 17.425 0.258  -0.005 -0.705 C7  787 7  
787 P8  P8  P 0 1 N N N 15.762 28.880 17.574 1.022  -1.516 -0.030 P8  787 8  
787 P9  P9  P 0 1 N N N 18.168 28.546 15.762 1.085  1.460  -0.002 P9  787 9  
787 O11 O11 O 0 1 N N N 17.562 29.830 15.234 2.648  1.431  -0.387 O11 787 10 
787 O12 O12 O 0 1 N N N 17.769 27.493 14.812 0.410  2.795  -0.598 O12 787 11 
787 O13 O13 O 0 1 N N N 19.603 28.585 15.950 0.939  1.449  1.471  O13 787 12 
787 O14 O14 O 0 1 N N N 16.002 30.508 17.352 2.585  -1.545 -0.415 O14 787 13 
787 O15 O15 O 0 1 N N N 15.282 28.642 18.965 0.877  -1.527 1.442  O15 787 14 
787 O16 O16 O 0 1 N N N 14.830 28.436 16.589 0.293  -2.810 -0.652 O16 787 15 
787 H1  H1  H 0 1 N N N 17.789 23.329 19.487 -4.937 0.093  0.575  H1  787 16 
787 H2  H2  H 0 1 N N N 16.254 23.738 17.605 -4.251 0.101  -1.790 H2  787 17 
787 H3  H3  H 0 1 N N N 16.135 25.992 16.460 -1.861 0.056  -2.379 H3  787 18 
787 H5  H5  H 0 1 N N N 19.246 27.447 19.244 -0.842 -0.012 1.762  H5  787 19 
787 H6  H6  H 0 1 N N N 19.229 25.138 20.426 -3.232 0.038  2.351  H6  787 20 
787 H7  H7  H 0 1 N N N 18.007 28.775 18.150 0.366  0.003  -1.790 H7  787 21 
787 H11 H11 H 0 1 N N N 17.958 30.007 14.389 3.047  2.221  0.003  H11 787 22 
787 H12 H12 H 0 1 N N N 18.165 27.670 13.967 0.527  2.763  -1.557 H12 787 23 
787 H14 H14 H 0 1 N N N 15.129 30.874 17.432 2.984  -0.755 -0.025 H14 787 24 
787 H16 H16 H 0 1 N N N 13.957 28.802 16.669 -0.639 -2.754 -0.398 H16 787 25 
# 
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 
787 C1  C2  DOUB Y N 1  
787 C1  C6  SING Y N 2  
787 C1  H1  SING N N 3  
787 C2  C3  SING Y N 4  
787 C2  H2  SING N N 5  
787 C3  C4  DOUB Y N 6  
787 C3  H3  SING N N 7  
787 C4  C5  SING Y N 8  
787 C4  C7  SING N N 9  
787 C5  C6  DOUB Y N 10 
787 C5  H5  SING N N 11 
787 C6  H6  SING N N 12 
787 C7  P8  SING N N 13 
787 C7  P9  SING N N 14 
787 C7  H7  SING N N 15 
787 P8  O14 SING N N 16 
787 P8  O15 DOUB N N 17 
787 P8  O16 SING N N 18 
787 P9  O11 SING N N 19 
787 P9  O12 SING N N 20 
787 P9  O13 DOUB N N 21 
787 O11 H11 SING N N 22 
787 O12 H12 SING N N 23 
787 O14 H14 SING N N 24 
787 O16 H16 SING N N 25 
# 
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 
787 SMILES           ACDLabs              10.04 O=P(O)(O)C(c1ccccc1)P(=O)(O)O                                                                           
787 InChI            InChI                1.02b InChI=1/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)/f/h8-9,11-12H 
787 InChIKey         InChI                1.02b FRLTXWJJMCIUNT-UVPIBXECCQ                                                                               
787 SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)C(c1ccccc1)[P](O)(O)=O                                                                       
787 SMILES           CACTVS               3.341 O[P](O)(=O)C(c1ccccc1)[P](O)(O)=O                                                                       
787 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(P(=O)(O)O)P(=O)(O)O                                                                         
787 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(P(=O)(O)O)P(=O)(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 
787 "SYSTEMATIC NAME" ACDLabs              10.04 "(phenylmethanediyl)bis(phosphonic acid)"  
787 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(phenyl-phosphono-methyl)phosphonic acid" 
# 
