data_RD3
# 
_chem_comp.id                                    RD3 
_chem_comp.name                                  "{[4-(phosphonooxy)phenyl]methylene}bis(phosphonic acid)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 O10 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-14 
_chem_comp.pdbx_modified_date                    2017-10-20 
_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                        348.078 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RD3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5TLW 
_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 
RD3 C1  C1  C 0 1 N N N 0.858  -32.036 51.408 1.998  0.031  -0.743 C1  RD3 1  
RD3 C2  C2  C 0 1 Y N N 1.358  -33.390 51.739 0.542  0.333  -0.502 C2  RD3 2  
RD3 C3  C3  C 0 1 Y N N 0.538  -34.473 51.462 -0.292 0.609  -1.570 C3  RD3 3  
RD3 C4  C4  C 0 1 Y N N 0.947  -35.765 51.756 -1.627 0.886  -1.352 C4  RD3 4  
RD3 C5  C5  C 0 1 Y N N 2.187  -35.982 52.333 -2.132 0.887  -0.060 C5  RD3 5  
RD3 C6  C6  C 0 1 Y N N 3.003  -34.896 52.621 -1.294 0.610  1.010  C6  RD3 6  
RD3 C7  C7  C 0 1 Y N N 2.593  -33.602 52.328 0.040  0.328  0.786  C7  RD3 7  
RD3 P8  P1  P 0 1 N N N 2.077  -30.997 50.545 3.026  1.258  0.130  P8  RD3 8  
RD3 P9  P2  P 0 1 N N N 0.255  -31.235 52.914 2.384  -1.638 -0.119 P9  RD3 9  
RD3 O10 O1  O 0 1 N N N 2.608  -37.255 52.636 -3.446 1.160  0.157  O10 RD3 10 
RD3 P11 P3  P 0 1 N N N 2.362  -38.509 51.648 -4.396 -0.140 0.139  P11 RD3 11 
RD3 O12 O2  O 0 1 N N N 3.069  -39.734 52.226 -3.892 -1.133 1.113  O12 RD3 12 
RD3 O14 O3  O 0 1 N N N 2.940  -38.191 50.271 -5.897 0.287  0.535  O14 RD3 13 
RD3 O15 O4  O 0 1 N N N 0.867  -38.812 51.538 -4.393 -0.786 -1.336 O15 RD3 14 
RD3 O16 O5  O 0 1 N N N 3.224  -30.573 51.458 2.742  1.197  1.581  O16 RD3 15 
RD3 O17 O6  O 0 1 N N N 1.389  -29.729 50.055 4.582  0.936  -0.127 O17 RD3 16 
RD3 O18 O7  O 0 1 N N N 2.633  -31.762 49.348 2.685  2.732  -0.421 O18 RD3 17 
RD3 O19 O8  O 0 1 N N N -0.602 -30.037 52.511 1.550  -2.635 -0.827 O19 RD3 18 
RD3 O20 O9  O 0 1 N N N -0.622 -32.224 53.676 3.941  -1.960 -0.376 O20 RD3 19 
RD3 O21 O10 O 0 1 N N N 1.408  -30.774 53.803 2.076  -1.705 1.460  O21 RD3 20 
RD3 H3  H2  H 0 1 N N N -0.430 -34.309 51.012 0.102  0.608  -2.576 H3  RD3 21 
RD3 H4  H3  H 0 1 N N N 0.299  -36.601 51.535 -2.278 1.102  -2.187 H4  RD3 22 
RD3 H6  H4  H 0 1 N N N 3.968  -35.060 53.078 -1.685 0.610  2.017  H6  RD3 23 
RD3 H7  H5  H 0 1 N N N 3.235  -32.765 52.559 0.692  0.107  1.619  H7  RD3 24 
RD3 H2  H6  H 0 1 N N N 3.619  -38.821 50.059 -6.526 -0.448 0.544  H2  RD3 25 
RD3 H5  H7  H 0 1 N N N 0.698  -39.693 51.851 -4.712 -0.190 -2.027 H5  RD3 26 
RD3 H9  H9  H 0 1 N N N 1.824  -28.969 50.424 5.188  1.551  0.308  H9  RD3 27 
RD3 H10 H10 H 0 1 N N N 3.579  -31.817 49.418 2.847  2.846  -1.368 H10 RD3 28 
RD3 H12 H12 H 0 1 N N N -1.507 -31.883 53.735 4.547  -1.346 0.060  H12 RD3 29 
RD3 H13 H13 H 0 1 N N N 1.358  -29.833 53.925 2.259  -2.566 1.860  H13 RD3 30 
RD3 H1  H15 H 0 1 N N N -0.008 -32.112 50.734 2.207  0.076  -1.811 H1  RD3 31 
# 
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 
RD3 C1  C2  SING N N 1  
RD3 C1  P8  SING N N 2  
RD3 C1  P9  SING N N 3  
RD3 C2  C3  DOUB Y N 4  
RD3 C2  C7  SING Y N 5  
RD3 C3  C4  SING Y N 6  
RD3 C4  C5  DOUB Y N 7  
RD3 C5  C6  SING Y N 8  
RD3 C5  O10 SING N N 9  
RD3 C6  C7  DOUB Y N 10 
RD3 P8  O16 DOUB N N 11 
RD3 P8  O17 SING N N 12 
RD3 P8  O18 SING N N 13 
RD3 P9  O19 DOUB N N 14 
RD3 P9  O20 SING N N 15 
RD3 P9  O21 SING N N 16 
RD3 O10 P11 SING N N 17 
RD3 P11 O12 DOUB N N 18 
RD3 P11 O14 SING N N 19 
RD3 P11 O15 SING N N 20 
RD3 C1  H1  SING N N 21 
RD3 C3  H3  SING N N 22 
RD3 C4  H4  SING N N 23 
RD3 C6  H6  SING N N 24 
RD3 C7  H7  SING N N 25 
RD3 O14 H2  SING N N 26 
RD3 O15 H5  SING N N 27 
RD3 O17 H9  SING N N 28 
RD3 O18 H10 SING N N 29 
RD3 O20 H12 SING N N 30 
RD3 O21 H13 SING N N 31 
# 
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 
RD3 SMILES           ACDLabs              12.01 "C(c1ccc(cc1)OP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O"                                                                             
RD3 InChI            InChI                1.03  "InChI=1S/C7H11O10P3/c8-18(9,10)7(19(11,12)13)5-1-3-6(4-2-5)17-20(14,15)16/h1-4,7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)" 
RD3 InChIKey         InChI                1.03  UEGWOUOGLFXILR-UHFFFAOYSA-N                                                                                               
RD3 SMILES_CANONICAL CACTVS               3.385 "O[P](O)(=O)Oc1ccc(cc1)C([P](O)(O)=O)[P](O)(O)=O"                                                                         
RD3 SMILES           CACTVS               3.385 "O[P](O)(=O)Oc1ccc(cc1)C([P](O)(O)=O)[P](O)(O)=O"                                                                         
RD3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(P(=O)(O)O)P(=O)(O)O)OP(=O)(O)O"                                                                               
RD3 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(P(=O)(O)O)P(=O)(O)O)OP(=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 
RD3 "SYSTEMATIC NAME" ACDLabs              12.01 "{[4-(phosphonooxy)phenyl]methylene}bis(phosphonic acid)" 
RD3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[phosphono-(4-phosphonooxyphenyl)methyl]phosphonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RD3 "Create component" 2016-10-14 RCSB 
RD3 "Initial release"  2017-10-25 RCSB 
# 
