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 #