data_VN3
#

_chem_comp.id                                   VN3
_chem_comp.name                                 "VANADATE ION"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAI
_chem_comp.formula                              "O3 V"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        METAVANADATE
_chem_comp.pdbx_formal_charge                   -1
_chem_comp.pdbx_initial_date                    2005-07-14
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       98.940
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VN3
_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       ?
_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
VN3  V   V   V  -1  1  N  N  N  35.995  23.865  6.691   0.000   0.000  -0.001  V   VN3  1  
VN3  O1  O1  O   0  1  N  N  N  36.134  22.104  6.711  -1.583   0.022   0.001  O1  VN3  2  
VN3  O2  O2  O   0  1  N  N  N  35.358  24.610  8.145   0.810   1.360   0.001  O2  VN3  3  
VN3  O3  O3  O   0  1  N  N  N  36.280  24.806  5.233   0.773  -1.382   0.001  O3  VN3  4  
#   #
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
VN3  V  O1  DOUB  N  N  1  
VN3  V  O2  DOUB  N  N  2  
VN3  V  O3  DOUB  N  N  3  
#   #
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
VN3  SMILES            ACDLabs               10.04  "O=[V-](=O)=O"  
VN3  SMILES_CANONICAL  CACTVS                3.341  "O=[V-](=O)=O"  
VN3  SMILES            CACTVS                3.341  "O=[V-](=O)=O"  
VN3  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "O=[V-](=O)=O"  
VN3  SMILES            "OpenEye OEToolkits"  1.5.0  "O=[V-](=O)=O"  
VN3  InChI             InChI                 1.03   "InChI=1S/3O.V/q;;;-1"  
VN3  InChIKey          InChI                 1.03   YTVPPYMZCLYRBX-UHFFFAOYSA-N  
#   #
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
VN3  "SYSTEMATIC NAME"  ACDLabs               10.04  "trioxovanadate(1-)"  
VN3  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  trioxovanadium  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VN3  "Create component"   2005-07-14  RCSB  
VN3  "Modify descriptor"  2011-06-04  RCSB  
VN3  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     VN3
_pdbx_chem_comp_synonyms.name        METAVANADATE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##