data_H1W # _chem_comp.id H1W _chem_comp.name "pentakis(oxidanyl)vanadium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H5 O5 V" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-05 _chem_comp.pdbx_modified_date 2019-03-29 _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 135.978 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H1W _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 6HWR _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 H1W O09 O1 O 0 1 N N N -34.168 -28.081 -7.608 0.363 1.758 -0.444 O09 H1W 1 H1W O10 O2 O 0 1 N N N -36.440 -26.982 -8.148 -1.793 0.313 -0.267 O10 H1W 2 H1W O11 O3 O 0 1 N N N -36.309 -27.054 -5.456 -0.023 -1.286 -1.307 O11 H1W 3 H1W O12 O4 O 0 1 N N N -34.900 -25.072 -7.426 -0.336 -0.445 1.751 O12 H1W 4 H1W O15 O5 O 0 1 N N N -34.014 -26.526 -5.306 1.796 -0.295 0.267 O15 H1W 5 H1W V01 V1 V 0 1 N N N -35.202 -26.682 -6.927 0.002 0.009 0.000 V01 H1W 6 H1W H1 H1 H 0 1 N N N -33.369 -28.160 -7.101 1.303 1.986 -0.411 H1 H1W 7 H1W H2 H2 H 0 1 N N N -37.153 -26.364 -8.036 -2.351 -0.462 -0.111 H2 H1W 8 H1W H3 H3 H 0 1 N N N -35.815 -26.947 -4.652 -0.222 -2.173 -0.978 H3 H1W 9 H1W H4 H4 H 0 1 N N N -34.227 -24.690 -6.875 -1.270 -0.396 1.997 H4 H1W 10 H1W H5 H5 H 0 1 N N N -33.229 -26.042 -5.534 2.342 -0.142 -0.517 H5 H1W 11 # # 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 H1W O10 V01 SING N N 1 H1W O09 V01 SING N N 2 H1W O12 V01 SING N N 3 H1W V01 O11 SING N N 4 H1W V01 O15 SING N N 5 H1W O09 H1 SING N N 6 H1W O10 H2 SING N N 7 H1W O11 H3 SING N N 8 H1W O12 H4 SING N N 9 H1W O15 H5 SING N N 10 # # 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 H1W InChI InChI 1.03 "InChI=1S/5H2O.V/h5*1H2;/q;;;;;+5/p-5" H1W InChIKey InChI 1.03 QKDGGEBMABOMMW-UHFFFAOYSA-I H1W SMILES_CANONICAL CACTVS 3.385 "O[V](O)(O)(O)O" H1W SMILES CACTVS 3.385 "O[V](O)(O)(O)O" H1W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "O[V](O)(O)(O)O" H1W SMILES "OpenEye OEToolkits" 2.0.6 "O[V](O)(O)(O)O" # _pdbx_chem_comp_identifier.comp_id H1W _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "pentakis(oxidanyl)vanadium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H1W "Create component" 2018-11-05 EBI H1W "Initial release" 2019-04-03 RCSB ##