data_V7O # _chem_comp.id V7O _chem_comp.name "META VANADATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "O19 V7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 660.579 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V7O _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 1DKT _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 V7O V1 V1 V 0 1 N N N -31.884 67.514 18.910 -5.428 0.845 0.033 V1 V7O 1 V7O V2 V2 V 0 1 N N N -30.033 69.072 17.126 -5.977 -1.697 -0.072 V2 V7O 2 V7O V3 V3 V 0 1 N N N -28.956 66.399 18.365 -2.884 0.295 0.026 V3 V7O 3 V7O V4 V4 V 0 1 N N N -26.201 66.586 20.226 0.069 0.238 0.041 V4 V7O 4 V7O V5 V5 V 0 1 N N N -26.177 68.348 22.724 3.023 0.318 0.062 V5 V7O 5 V7O V6 V6 V 0 1 N N N -24.934 70.759 21.279 6.131 -1.651 0.001 V6 V7O 6 V7O V7 V7 V 0 1 N N N -26.909 71.382 23.176 5.562 0.886 0.099 V7 V7O 7 V7O O1 O1 O 0 1 N N N -33.407 67.959 18.515 -6.960 0.492 -0.159 O1 V7O 8 V7O O2 O2 O 0 1 N N N -30.923 68.513 19.899 -5.222 1.555 1.434 O2 V7O 9 V7O O3 O3 O 0 1 N N N -31.748 66.912 20.299 -4.961 1.817 -1.126 O3 V7O 10 V7O O4 O4 O 0 1 N N N -30.238 67.670 18.359 -4.431 -0.701 -0.023 O4 V7O 11 V7O O5 O5 O 0 1 N N N -28.571 69.618 17.058 -6.344 -2.525 -1.371 O5 V7O 12 V7O O6 O6 O 0 1 N N N -30.011 70.553 17.666 -6.940 -1.726 1.185 O6 V7O 13 V7O O7 O7 O 0 1 N N N -29.049 64.809 18.964 -2.853 1.156 1.355 O7 V7O 14 V7O O8 O8 O 0 1 N N N -27.850 66.580 17.303 -2.838 1.260 -1.229 O8 V7O 15 V7O O9 O9 O 0 1 N N N -27.462 67.008 18.997 -1.429 -0.829 -0.010 O9 V7O 16 V7O O10 O10 O 0 1 N N N -25.428 65.369 19.815 0.058 1.099 1.370 O10 V7O 17 V7O O11 O11 O 0 1 N N N -24.951 67.016 19.557 0.073 1.203 -1.214 O11 V7O 18 V7O O12 O12 O 0 1 N N N -25.383 67.360 21.570 1.576 -0.818 0.008 O12 V7O 19 V7O O13 O13 O 0 1 N N N -25.374 67.972 23.975 2.984 1.282 -1.194 O13 V7O 20 V7O O14 O14 O 0 1 N N N -25.977 70.068 22.551 4.577 -0.667 0.031 O14 V7O 21 V7O O15 O15 O 0 1 N N N -23.715 69.998 21.714 7.123 -1.527 -1.227 O15 V7O 22 V7O O16 O16 O 0 1 N N N -24.362 69.907 20.147 6.476 -2.624 1.202 O16 V7O 23 V7O O17 O17 O 0 1 N N N -28.445 70.726 22.748 6.953 0.598 0.798 O17 V7O 24 V7O O18 O18 O 0 1 N N N -27.339 72.184 22.033 5.809 1.419 -1.371 O18 V7O 25 V7O O19 O19 O 0 1 N N N -27.615 71.674 24.520 4.770 1.977 0.930 O19 V7O 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 V7O V1 O1 DOUB N N 1 V7O V1 O2 DOUB N N 2 V7O V1 O3 DOUB N N 3 V7O V1 O4 SING N N 4 V7O V2 O4 SING N N 5 V7O V2 O5 DOUB N N 6 V7O V2 O6 DOUB N N 7 V7O V3 O4 SING N N 8 V7O V3 O7 DOUB N N 9 V7O V3 O8 DOUB N N 10 V7O V3 O9 SING N N 11 V7O V4 O9 SING N N 12 V7O V4 O10 DOUB N N 13 V7O V4 O11 DOUB N N 14 V7O V4 O12 SING N N 15 V7O V5 O12 SING N N 16 V7O V5 O13 DOUB N N 17 V7O V5 O14 SING N N 18 V7O V6 O14 SING N N 19 V7O V6 O15 DOUB N N 20 V7O V6 O16 DOUB N N 21 V7O V7 O14 SING N N 22 V7O V7 O17 DOUB N N 23 V7O V7 O18 DOUB N N 24 V7O V7 O19 DOUB N N 25 # 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 V7O InChI InChI 1.06 InChI=1S/19O.7V V7O InChIKey InChI 1.06 CTUXFMMCMPZRLK-UHFFFAOYSA-N V7O SMILES_CANONICAL CACTVS 3.385 "O=[V]O[V](=O)(=O)O[V](=O)(=O)O[V](=O)=O.O=[V](=O)O[V](=O)(=O)=O.O=[V](=O)=O" V7O SMILES CACTVS 3.385 "O=[V]O[V](=O)(=O)O[V](=O)(=O)O[V](=O)=O.O=[V](=O)O[V](=O)(=O)=O.O=[V](=O)=O" V7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O=[V](=O)[O@@]([V](=O)(=O)=O)[V](=O)(=O)O[V](=O)(=O)O[V](=O)O([V](=O)=O)[V](=O)(=O)=O" V7O SMILES "OpenEye OEToolkits" 2.0.7 "O=[V](=O)O([V](=O)O[V](=O)(=O)O[V](=O)(=O)O([V](=O)=O)[V](=O)(=O)=O)[V](=O)(=O)=O" # _pdbx_chem_comp_identifier.comp_id V7O _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[bis(oxidanylidene)vanadio-[[[[bis(oxidanylidene)vanadio-[tris(oxidanylidene)vanadio]-$l^{3}-oxidanyl]-bis(oxidanylidene)vanadio]oxy-bis(oxidanylidene)vanadio]oxy-oxidanylidene-vanadio]-$l^{3}-oxidanyl]-tris(oxidanylidene)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 V7O "Create component" 1999-07-08 RCSB V7O "Modify descriptor" 2023-09-23 RCSB #