data_DVT
# 
_chem_comp.id                                    DVT 
_chem_comp.name                                  DECAVANADATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "O28 V10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -6 
_chem_comp.pdbx_initial_date                     2005-09-01 
_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                        957.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DVT 
_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        2D1G 
_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 
DVT O28 O28 O -1 1 N N N 19.032 93.588 16.264 ? ? ? O28 DVT 1  
DVT V10 V10 V -1 1 N N N 19.640 94.824 15.435 ? ? ? V10 DVT 2  
DVT O18 O18 O 0  1 N N N 18.170 95.299 14.279 ? ? ? O18 DVT 3  
DVT O15 O15 O 0  1 N N N 19.600 96.272 16.592 ? ? ? O15 DVT 4  
DVT V1  V1  V -1 1 N N N 20.314 97.887 15.921 ? ? ? V1  DVT 5  
DVT O5  O5  O -1 1 N N N 20.188 98.937 17.115 ? ? ? O5  DVT 6  
DVT O27 O27 O 0  1 N N N 21.514 94.472 15.585 ? ? ? O27 DVT 7  
DVT V9  V9  V -1 1 N N N 22.559 95.915 15.047 ? ? ? V9  DVT 8  
DVT O2  O2  O 4  1 N N N 20.605 96.404 14.139 ? ? ? O2  DVT 9  
DVT O4  O4  O 0  1 N N N 22.170 97.433 15.994 ? ? ? O4  DVT 10 
DVT O8  O8  O 1  1 N N N 23.115 97.316 13.716 ? ? ? O8  DVT 11 
DVT O26 O26 O -1 1 N N N 23.996 95.555 15.661 ? ? ? O26 DVT 12 
DVT O24 O24 O 1  1 N N N 22.647 94.866 13.332 ? ? ? O24 DVT 13 
DVT V7  V7  V -1 1 N N N 23.771 96.121 12.191 ? ? ? V7  DVT 14 
DVT O11 O11 O 0  1 N N N 24.095 97.694 11.347 ? ? ? O11 DVT 15 
DVT O25 O25 O -1 1 N N N 25.235 95.811 12.776 ? ? ? O25 DVT 16 
DVT O21 O21 O 0  1 N N N 23.504 94.785 10.989 ? ? ? O21 DVT 17 
DVT V6  V6  V -1 1 N N N 22.016 95.117 9.834  ? ? ? V6  DVT 18 
DVT O19 O19 O 0  1 N N N 20.158 95.590 9.667  ? ? ? O19 DVT 19 
DVT O22 O22 O -1 1 N N N 22.230 94.040 8.668  ? ? ? O22 DVT 20 
DVT O6  O6  O 0  1 N N N 22.671 96.724 9.134  ? ? ? O6  DVT 21 
DVT V8  V8  V -1 1 N N N 20.837 94.979 12.651 ? ? ? V8  DVT 22 
DVT O20 O20 O 0  1 N N N 21.116 93.998 11.284 ? ? ? O20 DVT 23 
DVT O23 O23 O 0  1 N N N 20.141 93.841 13.686 ? ? ? O23 DVT 24 
DVT O16 O16 O 0  1 N N N 21.674 96.577 11.607 ? ? ? O16 DVT 25 
DVT V5  V5  V -1 1 N N N 22.599 98.161 10.281 ? ? ? V5  DVT 26 
DVT O14 O14 O -1 1 N N N 23.159 99.405 9.406  ? ? ? O14 DVT 27 
DVT O7  O7  O 4  1 N N N 22.135 99.141 12.050 ? ? ? O7  DVT 28 
DVT V2  V2  V -1 1 N N N 21.444 98.012 13.089 ? ? ? V2  DVT 29 
DVT O1  O1  O 0  1 N N N 21.133 99.014 14.448 ? ? ? O1  DVT 30 
DVT O17 O17 O 1  1 N N N 19.167 95.718 12.025 ? ? ? O17 DVT 31 
DVT V4  V4  V -1 1 N N N 19.724 97.088 10.648 ? ? ? V4  DVT 32 
DVT O13 O13 O 0  1 N N N 20.736 98.546 10.163 ? ? ? O13 DVT 33 
DVT O12 O12 O -1 1 N N N 18.253 97.460 10.039 ? ? ? O12 DVT 34 
DVT O9  O9  O 1  1 N N N 19.643 98.134 12.376 ? ? ? O9  DVT 35 
DVT V3  V3  V -1 1 N N N 18.537 96.939 13.553 ? ? ? V3  DVT 36 
DVT O3  O3  O 0  1 N N N 18.816 98.264 14.777 ? ? ? O3  DVT 37 
DVT O10 O10 O -1 1 N N N 17.053 97.288 13.010 ? ? ? O10 DVT 38 
# 
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 
DVT O28 V10 SING N N 1  
DVT V10 O18 SING N N 2  
DVT V10 O15 SING N N 3  
DVT V10 O27 SING N N 4  
DVT V10 O2  SING N N 5  
DVT V10 O23 SING N N 6  
DVT O18 V3  SING N N 7  
DVT O15 V1  SING N N 8  
DVT V1  O5  SING N N 9  
DVT V1  O2  SING N N 10 
DVT V1  O4  SING N N 11 
DVT V1  O1  SING N N 12 
DVT V1  O3  SING N N 13 
DVT O27 V9  SING N N 14 
DVT V9  O2  SING N N 15 
DVT V9  O4  SING N N 16 
DVT V9  O8  SING N N 17 
DVT V9  O26 SING N N 18 
DVT V9  O24 SING N N 19 
DVT O2  V8  SING N N 20 
DVT O2  V2  SING N N 21 
DVT O2  V3  SING N N 22 
DVT O8  V7  SING N N 23 
DVT O8  V2  SING N N 24 
DVT O24 V7  SING N N 25 
DVT O24 V8  SING N N 26 
DVT V7  O11 SING N N 27 
DVT V7  O25 SING N N 28 
DVT V7  O21 SING N N 29 
DVT V7  O7  SING N N 30 
DVT O11 V5  SING N N 31 
DVT O21 V6  SING N N 32 
DVT V6  O19 SING N N 33 
DVT V6  O22 SING N N 34 
DVT V6  O6  SING N N 35 
DVT V6  O20 SING N N 36 
DVT V6  O7  SING N N 37 
DVT O19 V4  SING N N 38 
DVT O6  V5  SING N N 39 
DVT V8  O20 SING N N 40 
DVT V8  O23 SING N N 41 
DVT V8  O7  SING N N 42 
DVT V8  O17 SING N N 43 
DVT O16 V5  SING N N 44 
DVT O16 V2  SING N N 45 
DVT V5  O14 SING N N 46 
DVT V5  O7  SING N N 47 
DVT V5  O13 SING N N 48 
DVT O7  V2  SING N N 49 
DVT O7  V4  SING N N 50 
DVT V2  O1  SING N N 51 
DVT V2  O9  SING N N 52 
DVT O17 V4  SING N N 53 
DVT O17 V3  SING N N 54 
DVT V4  O13 SING N N 55 
DVT V4  O12 SING N N 56 
DVT V4  O9  SING N N 57 
DVT O9  V3  SING N N 58 
DVT V3  O3  SING N N 59 
DVT V3  O10 SING N N 60 
# 
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 
DVT InChI            InChI                1.02b 
InChI=1/28O.10V/q;;;;;;;;;;;;;;;;8*-1;4*+1;10*-1/rO28V10/c1-29-9-30(2)13-33(5,11-29)23-35(7)15-31(3)10-32(4,17-35)18-36(8,16-31)24-34(6,12-29,14-30)26(36)38(20-30,22-32,25(33)35)27(29,30,33,34)37(23,24,19-29,21-31)28(31,32,35,36)38/q-14         
DVT InChIKey         InChI                1.02b FKOQYXSGCWCSSR-NVZDZIBXAF 
DVT SMILES_CANONICAL CACTVS               3.341 
[O-][V-]1234O[V-]567([O-])O[V-]89([O-])(O1)[O+]%10[V-]%11%12%13([O-])O[V-]%14%15%16([O-])O[V-]%17%18([O-])(O%11)O[V-]%19%20([O-])(O%14)[O+]%21[V-]%22([O-])(O2)(O5)[O+]%19[V-]%23(O6)(O%17)([O+]8%12)[O]379%22[V-]%10%21(O4)(O%15)[O]%13%16%18%20%23 
DVT SMILES           CACTVS               3.341 
[O-][V-]1234O[V-]567([O-])O[V-]89([O-])(O1)[O+]%10[V-]%11%12%13([O-])O[V-]%14%15%16([O-])O[V-]%17%18([O-])(O%11)O[V-]%19%20([O-])(O%14)[O+]%21[V-]%22([O-])(O2)(O5)[O+]%19[V-]%23(O6)(O%17)([O+]8%12)[O]379%22[V-]%10%21(O4)(O%15)[O]%13%16%18%20%23 
DVT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
[O-][V-]1234O[V-]567([O+4]1891[V-]%10(O2)(O5)([O+]2[V-]858(O3)O[V-]3%11%12([O+4]55%13%14[V-]22(O3)([O+]%10[V-]953(O6)O[V-]%13(O%11)(O2)(O[V-]%142(O%12)([O+]8[V-]1([O+]32)(O4)(O7)[O-])[O-])[O-])[O-])[O-])[O-])[O-]                                 
DVT SMILES           "OpenEye OEToolkits" 1.5.0 
[O-][V-]1234O[V-]567([O+4]1891[V-]%10(O2)(O5)([O+]2[V-]858(O3)O[V-]3%11%12([O+4]55%13%14[V-]22(O3)([O+]%10[V-]953(O6)O[V-]%13(O%11)(O2)(O[V-]%142(O%12)([O+]8[V-]1([O+]32)(O4)(O7)[O-])[O-])[O-])[O-])[O-])[O-])[O-]                                 
# 
