data_HF3 # _chem_comp.id HF3 _chem_comp.name "SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H7 Hf3 O15 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-11-12 _chem_comp.pdbx_modified_date 2023-09-23 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 813.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HF3 _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 1O7T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 HF3 OB3 OB3 O 0 1 N N N 48.720 -9.022 19.422 48.720 -9.022 19.422 OB3 HF3 1 HF3 OB1 OB1 O 0 1 N N N 46.167 -8.901 16.838 46.167 -8.901 16.838 OB1 HF3 2 HF3 OB2 OB2 O 0 1 N N N 46.824 -11.885 18.776 46.824 -11.885 18.776 OB2 HF3 3 HF3 HFA HFA HF 0 0 N N N 48.529 -12.448 14.231 48.529 -12.448 14.231 HFA HF3 4 HF3 O00 O00 O 0 1 N N N 48.828 -10.676 15.380 48.828 -10.676 15.380 O00 HF3 5 HF3 OAB OAB O 0 1 N N N 47.141 -12.442 16.223 47.141 -12.442 16.223 OAB HF3 6 HF3 OAC OAC O 0 1 N N N 50.446 -11.261 13.312 50.446 -11.261 13.312 OAC HF3 7 HF3 OA2 OA2 O 0 1 N N N 49.958 -13.752 12.771 49.958 -13.752 12.771 OA2 HF3 8 HF3 OA1 OA1 O 0 1 N N N 47.202 -14.630 14.757 47.202 -14.630 14.757 OA1 HF3 9 HF3 HFB HFB HF 0 0 N N N 48.042 -10.464 17.362 48.042 -10.464 17.362 HFB HF3 10 HF3 OBC OBC O 0 1 N N N 49.638 -8.779 17.268 49.638 -8.779 17.268 OBC HF3 11 HF3 HFC HFC HF 0 0 N N N 50.536 -9.467 14.960 50.536 -9.467 14.960 HFC HF3 12 HF3 OC1 OC1 O 0 1 N N N 52.296 -7.993 16.211 52.296 -7.993 16.211 OC1 HF3 13 HF3 OC2 OC2 O 0 1 N N N 52.200 -9.972 12.988 52.200 -9.972 12.988 OC2 HF3 14 HF3 P P P 0 1 N N S 50.862 -12.417 16.644 50.862 -12.417 16.644 P HF3 15 HF3 O1 O1 O 0 1 N N N 50.172 -13.316 15.465 50.172 -13.316 15.465 O1 HF3 16 HF3 O2 O2 O 0 1 N N N 49.717 -11.909 17.665 49.717 -11.909 17.665 O2 HF3 17 HF3 O3 O3 O 0 1 N N N 51.591 -11.138 15.997 51.591 -11.138 15.997 O3 HF3 18 HF3 O4 O4 O 0 1 N N N 51.864 -13.239 17.380 51.864 -13.239 17.380 O4 HF3 19 HF3 HB31 HB31 H 0 0 N N N 49.472 -9.414 19.850 49.472 -9.415 19.850 HB31 HF3 20 HF3 HB11 HB11 H 0 0 N N N 45.706 -9.207 16.066 45.706 -9.207 16.066 HB11 HF3 21 HF3 HB21 HB21 H 0 0 N N N 46.423 -12.576 18.262 46.423 -12.576 18.262 HB21 HF3 22 HF3 HA21 HA21 H 0 0 N N N 49.470 -14.491 12.427 49.470 -14.491 12.427 HA21 HF3 23 HF3 HA11 HA11 H 0 0 N N N 47.272 -15.229 14.023 47.272 -15.229 14.023 HA11 HF3 24 HF3 HC11 HC11 H 0 0 N N N 52.906 -7.626 15.582 52.906 -7.626 15.582 HC11 HF3 25 HF3 HC21 HC21 H 0 0 N N N 52.887 -9.316 12.977 52.887 -9.316 12.977 HC21 HF3 26 # 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 HF3 OB3 HFB SING N N 1 HF3 OB3 HB31 SING N N 2 HF3 OB1 HFB SING N N 3 HF3 OB1 HB11 SING N N 4 HF3 OB2 HFB SING N N 5 HF3 OB2 HB21 SING N N 6 HF3 HFA O00 SING N N 7 HF3 HFA OAB SING N N 8 HF3 HFA OAC SING N N 9 HF3 HFA OA2 SING N N 10 HF3 HFA OA1 SING N N 11 HF3 HFA O1 SING N N 12 HF3 O00 HFB SING N N 13 HF3 O00 HFC SING N N 14 HF3 OAB HFB SING N N 15 HF3 OAC HFC SING N N 16 HF3 OA2 HA21 SING N N 17 HF3 OA1 HA11 SING N N 18 HF3 HFB OBC SING N N 19 HF3 HFB O2 SING N N 20 HF3 OBC HFC SING N N 21 HF3 HFC OC1 SING N N 22 HF3 HFC OC2 SING N N 23 HF3 HFC O3 SING N N 24 HF3 OC1 HC11 SING N N 25 HF3 OC2 HC21 SING N N 26 HF3 P O1 SING N N 27 HF3 P O2 SING N N 28 HF3 P O3 SING N N 29 HF3 P O4 DOUB N N 30 # 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 HF3 InChI InChI 1.06 "InChI=1S/3Hf.H3O4P.7H2O.4O/c;;;1-5(2,3)4;;;;;;;;;;;/h;;;(H3,1,2,3,4);7*1H2;;;;/q2*+3;+4;;;;;;;;;;;;/p-10" HF3 InChIKey InChI 1.06 RDEYJDUCCAQDEG-UHFFFAOYSA-D HF3 SMILES_CANONICAL CACTVS 3.385 "O[Hf]12(O)O[P@@]3(=O)O[Hf]4(O)(O)(O1)O[Hf](O)(O)(O)(O3)(O2)O4" HF3 SMILES CACTVS 3.385 "O[Hf]12(O)O[P]3(=O)O[Hf]4(O)(O)(O1)O[Hf](O)(O)(O)(O3)(O2)O4" HF3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O[Hf]123(OP4(=O)O[Hf]5(O1)(O2[Hf](O4)(O3)(O5)(O)(O)O)(O)O)O" HF3 SMILES "OpenEye OEToolkits" 2.0.7 "O[Hf]123(OP4(=O)O[Hf]5(O1)(O2[Hf](O4)(O3)(O5)(O)(O)O)(O)O)O" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HF3 "Create component" 2002-11-12 EBI HF3 "Modify descriptor" 2023-09-23 RCSB #