data_VO4
# 
_chem_comp.id                                    VO4 
_chem_comp.name                                  "VANADATE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "O4 V" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -3 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        114.939 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VO4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3RNT 
_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 
VO4 V  V  V 0  1 N N N 19.689 13.619 1.453  0.000  0.000  0.000  V  VO4 1 
VO4 O1 O1 O 0  1 N N N 20.427 13.467 -0.104 0.000  -1.450 -1.025 O1 VO4 2 
VO4 O2 O2 O -1 1 N N N 18.661 12.468 2.157  0.000  1.450  -1.025 O2 VO4 3 
VO4 O3 O3 O -1 1 N N N 21.002 14.443 2.094  -1.450 0.000  1.025  O3 VO4 4 
VO4 O4 O4 O -1 1 N N N 18.348 14.639 1.032  1.450  0.000  1.025  O4 VO4 5 
# 
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 
VO4 V O1 DOUB N N 1 
VO4 V O2 SING N N 2 
VO4 V O3 SING N N 3 
VO4 V O4 SING N N 4 
# 
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 
VO4 SMILES           ACDLabs              10.04 [O-][V]([O-])([O-])=O                    
VO4 InChI            InChI                1.02b InChI=1/4O.V/q;3*-1;/rO4V/c1-5(2,3)4/q-3 
VO4 InChIKey         InChI                1.02b LSGOVYNHVSXFFJ-DRYYBTMHAT                
VO4 SMILES_CANONICAL CACTVS               3.341 [O-][V]([O-])([O-])=O                    
VO4 SMILES           CACTVS               3.341 [O-][V]([O-])([O-])=O                    
VO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [O-][V](=O)([O-])[O-]                    
VO4 SMILES           "OpenEye OEToolkits" 1.5.0 [O-][V](=O)([O-])[O-]                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
VO4 "SYSTEMATIC NAME" ACDLabs              10.04 trioxido(oxo)vanadium 
VO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trioxido-oxo-vanadium 
# 
