data_RD1
# 
_chem_comp.id                                    RD1 
_chem_comp.name                                  "{[6-(phosphonooxy)naphthalen-2-yl]methylene}bis(phosphonic acid)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 O10 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-13 
_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                        398.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RD1 
_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        5TLE 
_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 
RD1 C8  C1  C 0 1 Y N N 1.707  -32.096 50.382 -1.776 0.864  -1.854 C8  RD1 1  
RD1 C7  C2  C 0 1 Y N N 0.699  -31.548 51.166 -3.071 1.004  -1.464 C7  RD1 2  
RD1 C6  C3  C 0 1 Y N N 1.021  -30.697 52.211 -3.433 0.888  -0.118 C6  RD1 3  
RD1 C5  C4  C 0 1 Y N N 2.345  -30.383 52.444 -2.495 0.632  0.840  C5  RD1 4  
RD1 C8A C5  C 0 1 Y N N 3.041  -31.782 50.625 -0.783 0.600  -0.893 C8A RD1 5  
RD1 C1  C6  C 0 1 Y N N 4.066  -32.318 49.851 0.564  0.449  -1.261 C1  RD1 6  
RD1 C4A C7  C 0 1 Y N N 3.348  -30.922 51.663 -1.148 0.482  0.472  C4A RD1 7  
RD1 C4  C8  C 0 1 Y N N 4.661  -30.593 51.932 -0.155 0.217  1.430  C4  RD1 8  
RD1 C3  C9  C 0 1 Y N N 5.671  -31.125 51.158 1.140  0.077  1.036  C3  RD1 9  
RD1 C2  C10 C 0 1 Y N N 5.388  -31.995 50.121 1.499  0.193  -0.305 C2  RD1 10 
RD1 O1  O1  O 0 1 N N N 0.072  -30.103 52.993 -4.736 1.033  0.240  O1  RD1 11 
RD1 C9  C11 C 0 1 N N N 6.523  -32.496 49.313 2.943  0.032  -0.704 C9  RD1 12 
RD1 P10 P1  P 0 1 N N N -1.114 -30.808 53.792 -5.575 -0.342 0.232  P10 RD1 13 
RD1 P11 P2  P 0 1 N N N 6.327  -31.944 47.585 3.951  1.295  0.140  P11 RD1 14 
RD1 P12 P3  P 0 1 N N N 6.773  -34.275 49.456 3.524  -1.628 -0.225 P12 RD1 15 
RD1 O13 O2  O 0 1 N N N -0.512 -31.855 54.710 -4.896 -1.338 1.090  O13 RD1 16 
RD1 O14 O3  O 0 1 N N N -1.783 -29.727 54.626 -7.058 -0.069 0.796  O14 RD1 17 
RD1 O15 O4  O 0 1 N N N -2.130 -31.406 52.829 -5.668 -0.904 -1.274 O15 RD1 18 
RD1 O16 O5  O 0 1 N N N 5.600  -33.014 46.781 5.494  1.123  -0.285 O16 RD1 19 
RD1 O17 O6  O 0 1 N N N 7.678  -31.680 46.926 3.480  2.643  -0.248 O17 RD1 20 
RD1 O18 O7  O 0 1 N N N 5.545  -30.640 47.626 3.811  1.116  1.734  O18 RD1 21 
RD1 O19 O8  O 0 1 N N N 5.487  -35.050 49.189 2.419  -2.723 -0.638 O19 RD1 22 
RD1 O20 O9  O 0 1 N N N 7.204  -34.557 50.885 4.797  -1.925 -0.920 O20 RD1 23 
RD1 O21 O10 O 0 1 N N N 7.844  -34.705 48.466 3.759  -1.677 1.367  O21 RD1 24 
RD1 H8  H1  H 0 1 N N N 1.453  -32.771 49.578 -1.511 0.951  -2.897 H8  RD1 25 
RD1 H7  H2  H 0 1 N N N -0.334 -31.785 50.961 -3.830 1.207  -2.204 H7  RD1 26 
RD1 H5  H3  H 0 1 N N N 2.599  -29.707 53.247 -2.787 0.545  1.877  H5  RD1 27 
RD1 H11 H4  H 0 1 N N N 3.831  -32.988 49.037 0.857  0.536  -2.297 H11 RD1 28 
RD1 H4  H5  H 0 1 N N N 4.897  -29.922 52.745 -0.419 0.125  2.473  H4  RD1 29 
RD1 H3  H6  H 0 1 N N N 6.697  -30.858 51.365 1.902  -0.126 1.775  H3  RD1 30 
RD1 H1  H8  H 0 1 N N N -1.685 -29.932 55.548 -7.620 -0.855 0.819  H1  RD1 31 
RD1 H2  H9  H 0 1 N N N -2.201 -32.341 52.983 -6.102 -0.302 -1.893 H2  RD1 32 
RD1 H6  H10 H 0 1 N N N 6.142  -33.283 46.049 6.090  1.764  0.127  H6  RD1 33 
RD1 H12 H12 H 0 1 N N N 6.064  -29.947 47.235 4.103  0.254  2.060  H12 RD1 34 
RD1 H13 H13 H 0 1 N N N 5.241  -35.534 49.968 1.558  -2.591 -0.219 H13 RD1 35 
RD1 H15 H15 H 0 1 N N N 8.583  -35.071 48.937 4.069  -2.533 1.693  H15 RD1 36 
RD1 H9  H17 H 0 1 N N N 7.456  -32.033 49.668 3.038  0.153  -1.783 H9  RD1 37 
# 
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 
RD1 C8  C7  DOUB Y N 1  
RD1 C8  C8A SING Y N 2  
RD1 C7  C6  SING Y N 3  
RD1 C6  C5  DOUB Y N 4  
RD1 C6  O1  SING N N 5  
RD1 C5  C4A SING Y N 6  
RD1 C8A C1  DOUB Y N 7  
RD1 C8A C4A SING Y N 8  
RD1 C1  C2  SING Y N 9  
RD1 C4A C4  DOUB Y N 10 
RD1 C4  C3  SING Y N 11 
RD1 C3  C2  DOUB Y N 12 
RD1 C2  C9  SING N N 13 
RD1 O1  P10 SING N N 14 
RD1 C9  P11 SING N N 15 
RD1 C9  P12 SING N N 16 
RD1 P10 O13 DOUB N N 17 
RD1 P10 O14 SING N N 18 
RD1 P10 O15 SING N N 19 
RD1 P11 O16 SING N N 20 
RD1 P11 O17 DOUB N N 21 
RD1 P11 O18 SING N N 22 
RD1 P12 O19 SING N N 23 
RD1 P12 O20 DOUB N N 24 
RD1 P12 O21 SING N N 25 
RD1 C8  H8  SING N N 26 
RD1 C7  H7  SING N N 27 
RD1 C5  H5  SING N N 28 
RD1 C1  H11 SING N N 29 
RD1 C4  H4  SING N N 30 
RD1 C3  H3  SING N N 31 
RD1 C9  H9  SING N N 32 
RD1 O14 H1  SING N N 33 
RD1 O15 H2  SING N N 34 
RD1 O16 H6  SING N N 35 
RD1 O18 H12 SING N N 36 
RD1 O19 H13 SING N N 37 
RD1 O21 H15 SING N N 38 
# 
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 
RD1 SMILES           ACDLabs              12.01 "c1cc(cc2c1cc(cc2)C(P(O)(=O)O)P(O)(=O)O)OP(=O)(O)O"                                                                                         
RD1 InChI            InChI                1.03  "InChI=1S/C11H13O10P3/c12-22(13,14)11(23(15,16)17)9-2-1-8-6-10(21-24(18,19)20)4-3-7(8)5-9/h1-6,11H,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)" 
RD1 InChIKey         InChI                1.03  FARIWUCMYLLPRF-UHFFFAOYSA-N                                                                                                                 
RD1 SMILES_CANONICAL CACTVS               3.385 "O[P](O)(=O)Oc1ccc2cc(ccc2c1)C([P](O)(O)=O)[P](O)(O)=O"                                                                                     
RD1 SMILES           CACTVS               3.385 "O[P](O)(=O)Oc1ccc2cc(ccc2c1)C([P](O)(O)=O)[P](O)(O)=O"                                                                                     
RD1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1cc(cc2)OP(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O"                                                                                         
RD1 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1cc(cc2)OP(=O)(O)O)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 
RD1 "SYSTEMATIC NAME" ACDLabs              12.01 "{[6-(phosphonooxy)naphthalen-2-yl]methylene}bis(phosphonic acid)" 
RD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[phosphono-(6-phosphonooxynaphthalen-2-yl)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 
RD1 "Create component" 2016-10-13 RCSB 
RD1 "Initial release"  2017-10-25 RCSB 
# 
