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 #