data_I42
# 
_chem_comp.id                                    I42 
_chem_comp.name                                  HYDROXY(DIOXIDO)OXOVANADIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "H O4 V" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         VANADATE 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     2006-09-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        115.947 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I42 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        2I42 
_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 
I42 V   V   V 0  1 N N N 22.989 -5.717 50.954 ? ? ? V   I42 1 
I42 OV1 OV1 O -1 1 N N N 22.863 -6.548 52.441 ? ? ? OV1 I42 2 
I42 OV2 OV2 O -1 1 N N N 22.206 -5.336 49.522 ? ? ? OV2 I42 3 
I42 OV3 OV3 O 0  1 N N N 24.471 -5.089 51.008 ? ? ? OV3 I42 4 
I42 OV4 OV4 O 0  1 N N N 23.520 -6.865 49.485 ? ? ? OV4 I42 5 
I42 HV4 HV4 H 0  1 N N N 23.607 -6.347 48.693 ? ? ? HV4 I42 6 
# 
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 
I42 V   OV1 SING N N 1 
I42 V   OV2 SING N N 2 
I42 V   OV3 DOUB N N 3 
I42 V   OV4 SING N N 4 
I42 OV4 HV4 SING N N 5 
# 
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 
I42 SMILES           ACDLabs              10.04 [O-][V]([O-])(=O)O                                                                         
I42 InChI            InChI                1.02b InChI=1/H2O.3O.V/h1H2;;;;/q;;2*-1;+1/p-1/fHO.3O.V/h1h;;;;/q-1;;3m/rHO4V/c1-5(2,3)4/h1H/q-2 
I42 InChIKey         InChI                1.02b OFDNVQLJBWZOME-DDGNXNFICP                                                                  
I42 SMILES_CANONICAL CACTVS               3.341 O[V]([O-])([O-])=O                                                                         
I42 SMILES           CACTVS               3.341 O[V]([O-])([O-])=O                                                                         
I42 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O[V](=O)([O-])[O-]                                                                         
I42 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 
I42 "SYSTEMATIC NAME" ACDLabs              10.04 hydroxy(dioxido)oxovanadium  
I42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hydroxy-dioxido-oxo-vanadium 
# 
