data_PDV
# 
_chem_comp.id                                    PDV 
_chem_comp.name                                  "Divanadate ion" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "H O7 V2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -4 
_chem_comp.pdbx_initial_date                     2008-11-14 
_chem_comp.pdbx_modified_date                    2009-01-16 
_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                        214.887 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PDV 
_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        3F9B 
_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 
PDV O7  O7  O -1 1 N N N 8.589  -1.856 10.905 -1.253 -1.610 0.824  O7  PDV 1  
PDV V2  V2  V 0  1 N N N 9.860  -2.801 9.860  -1.139 0.038  0.014  V2  PDV 2  
PDV O3  O3  O 0  1 N N N 10.143 -1.679 8.144  0.124  0.333  -1.296 O3  PDV 3  
PDV O6  O6  O 0  1 N N N 9.550  -4.602 10.425 -2.226 1.413  0.570  O6  PDV 4  
PDV O5  O5  O -1 1 N N N 11.436 -1.738 10.005 -2.375 -0.467 -1.250 O5  PDV 5  
PDV O4  O4  O 0  1 N N N 8.616  -3.847 8.565  0.174  0.558  1.200  O4  PDV 6  
PDV V1  V1  V 0  1 N N N 8.942  -2.734 6.870  1.435  0.037  -0.037 V1  PDV 7  
PDV O1  O1  O -1 1 N N N 9.587  -4.320 6.062  2.861  1.185  -0.169 O1  PDV 8  
PDV O2  O2  O -1 1 N N N 7.123  -2.257 6.722  1.933  -1.724 0.112  O2  PDV 9  
PDV HO6 HO6 H 0  1 N N N 9.499  -5.169 9.664  -2.824 1.175  1.291  HO6 PDV 10 
# 
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 
PDV V2 O7  SING N N 1  
PDV V2 O5  SING N N 2  
PDV V2 O6  SING N N 3  
PDV O3 V2  SING N N 4  
PDV O4 V2  SING N N 5  
PDV V1 O3  SING N N 6  
PDV V1 O4  SING N N 7  
PDV O1 V1  SING N N 8  
PDV O2 V1  SING N N 9  
PDV O6 HO6 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 
PDV InChI            InChI                1.02b InChI=1/H2O.6O.2V/h1H2;;;;;;;;/q;;;4*-1;;+1/p-1/fHO.6O.2V/h1h;;;;;;;;/q-1;;;4m;;m/rHO7V2/c1-8(2)6-9(3,4,5)7-8/h3H/q-4 
PDV InChIKey         InChI                1.02b YWFXIPDXSJHXJM-LRLVAESXCZ                                                                                             
PDV SMILES_CANONICAL CACTVS               3.341 O[V]1([O-])([O-])O[V]([O-])([O-])O1                                                                                   
PDV SMILES           CACTVS               3.341 O[V]1([O-])([O-])O[V]([O-])([O-])O1                                                                                   
PDV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O[V]1(O[V](O1)([O-])[O-])([O-])[O-]                                                                                   
PDV SMILES           "OpenEye OEToolkits" 1.5.0 O[V]1(O[V](O1)([O-])[O-])([O-])[O-]                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           PDV 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        2-hydroxy-2,2,4,4-tetraoxido-1,3-dioxa-2$l^{5},4$l^{4}-divanadacyclobutane 
# 
