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                    2008-10-14 
_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        ? 
_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 S -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                1.02b InChI=1/19O.7V/rO19V7/c1-20(2)18(23(6,7)8)22(5)16-25(12,13)17-26(14,15)19(21(3)4)24(9,10)11 
V7O InChIKey         InChI                1.02b CTUXFMMCMPZRLK-FGYXTPIUAE                                                                   
V7O SMILES_CANONICAL CACTVS               3.341 O=[V](O[V](=O)(=O)O[V](=O)(=O)O([V](=O)=O)|[V](=O)(=O)=O)|O([V](=O)=O)[V](=O)(=O)=O         
V7O SMILES           CACTVS               3.341 O=[V](O[V](=O)(=O)O[V](=O)(=O)O([V](=O)=O)|[V](=O)(=O)=O)|O([V](=O)=O)[V](=O)(=O)=O         
V7O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 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       
V7O SMILES           "OpenEye OEToolkits" 1.5.0 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           
# 
