data_WO3 # _chem_comp.id WO3 _chem_comp.name "TRI-TUNGSTEN(VI) OXIDE COMPLEX" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "O13 W3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-31 _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 759.512 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WO3 _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 ? _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 WO3 WA WA W 0 1 N N N 55.236 33.149 41.648 55.236 33.149 41.648 WA WO3 1 WO3 WB WB W 0 1 N N N 58.278 34.664 41.630 58.278 34.664 41.630 WB WO3 2 WO3 WC WC W 0 1 N N N 58.088 31.261 41.669 58.088 31.261 41.669 WC WO3 3 WO3 O O O 0 1 N N N 57.178 33.037 42.749 57.178 33.037 42.749 O WO3 4 WO3 O1A O1A O 0 1 N N N 54.056 33.302 40.377 54.056 33.302 40.377 O1A WO3 5 WO3 O2A O2A O 0 1 N N N 54.685 34.152 43.003 54.685 34.152 43.003 O2A WO3 6 WO3 O3A O3A O 0 1 N N N 56.307 34.670 40.885 56.307 34.670 40.885 O3A WO3 7 WO3 O4A O4A O 0 1 N N N 54.290 31.420 42.600 54.290 31.420 42.600 O4A WO3 8 WO3 O1B O1B O 0 1 N N N 58.984 35.614 40.375 58.984 35.614 40.375 O1B WO3 9 WO3 O2B O2B O 0 1 N N N 59.439 34.689 43.011 59.439 34.689 43.011 O2B WO3 10 WO3 O3B O3B O 0 1 N N N 59.059 32.939 40.869 59.059 32.939 40.869 O3B WO3 11 WO3 O4B O4B O 0 1 N N N 57.270 36.350 42.600 57.270 36.350 42.600 O4B WO3 12 WO3 O1C O1C O 0 1 N N N 58.545 30.156 40.354 58.545 30.156 40.354 O1C WO3 13 WO3 O2C O2C O 0 1 N N N 57.505 30.273 43.029 57.505 30.273 43.029 O2C WO3 14 WO3 O3C O3C O 0 1 N N N 56.196 31.445 40.888 56.196 31.445 40.888 O3C WO3 15 WO3 O4C O4C O 0 1 N N N 60.050 31.310 42.600 60.050 31.310 42.600 O4C WO3 16 # 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 WO3 WA O1A DOUB N N 1 WO3 WA O3A DOUB N N 2 WO3 WA O3C DOUB N N 3 WO3 WA O4A DOUB N N 4 WO3 WA O DOUB N N 5 WO3 WA O2A DOUB N N 6 WO3 WB O1B DOUB N N 7 WO3 WB O3B DOUB N N 8 WO3 WB O3A DOUB N N 9 WO3 WB O4B DOUB N N 10 WO3 WB O DOUB N N 11 WO3 WB O2B DOUB N N 12 WO3 WC O1C DOUB N N 13 WO3 WC O3B DOUB N N 14 WO3 WC O3C DOUB N N 15 WO3 WC O4C DOUB N N 16 WO3 WC O DOUB N N 17 WO3 WC O2C DOUB N N 18 # 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 WO3 InChI InChI 1.06 InChI=1S/13O.3W WO3 InChIKey InChI 1.06 BVEQLEREZCSAPP-UHFFFAOYSA-N WO3 SMILES_CANONICAL CACTVS 3.385 "O=[W+3]12(=O)(=O)O[W-3]3(=O)(=O)(=O)O[W](=[O]13)(=O)(=O)(=O)O2" WO3 SMILES CACTVS 3.385 "O=[W+3]12(=O)(=O)O[W-3]3(=O)(=O)(=O)O[W](=[O]13)(=O)(=O)(=O)O2" WO3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O=[W]=1=2(=O=[W]=3(=O1=[W](=O2)(=O3)(=O)(=O)=O)(=O)(=O)=O)(=O)=O" WO3 SMILES "OpenEye OEToolkits" 2.0.7 "O=[W]=1=2(=O=[W]=3(=O1=[W](=O2)(=O3)(=O)(=O)=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 WO3 "Create component" 2007-01-31 RCSB WO3 "Modify descriptor" 2023-09-23 RCSB #