data_VV6 # _chem_comp.id VV6 _chem_comp.name "[[[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxy-bis(oxidanyl)vanadio]-oxidanylidene-vanadio]oxy-oxidanyl-vanadio]oxy-tetrakis(oxidanyl)vanadium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H12 O17 V6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-13 _chem_comp.pdbx_modified_date 2019-03-29 _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 589.734 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VV6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6HWR _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 VV6 O01 O1 O 0 1 N N N -48.225 22.614 25.240 -8.021 -1.601 -0.236 O01 VV6 1 VV6 O02 O2 O 0 1 N N N -47.623 20.515 26.750 -8.780 0.835 0.277 O02 VV6 2 VV6 O03 O3 O 0 1 N N N -45.981 20.374 24.745 -6.735 1.111 -1.308 O03 VV6 3 VV6 O04 O4 O 0 1 N N N -48.980 19.665 24.839 -6.713 0.461 1.812 O04 VV6 4 VV6 O05 O5 O 0 1 N N N -49.881 22.333 22.829 -2.531 -0.712 -0.089 O05 VV6 5 VV6 O06 O6 O 0 1 N N N -47.075 23.742 22.993 -4.142 1.601 -1.131 O06 VV6 6 VV6 O07 O7 O 0 1 N N N -47.605 20.925 23.183 -5.532 -0.854 -0.098 O07 VV6 7 VV6 O08 O8 O 0 1 N N N -51.849 28.406 21.977 7.507 -0.683 1.382 O08 VV6 8 VV6 O09 O9 O 0 1 N N N -49.931 24.857 21.026 4.431 -0.903 -1.712 O09 VV6 9 VV6 O10 O10 O 0 1 N N N -54.137 27.869 20.564 7.487 -0.070 -1.559 O10 VV6 10 VV6 O11 O11 O 0 1 N N N -51.860 25.104 22.932 4.452 -1.515 1.230 O11 VV6 11 VV6 O12 O12 O 0 1 N N N -53.190 21.475 20.161 1.339 -2.109 1.128 O12 VV6 12 VV6 O13 O13 O 0 1 N N N -52.076 26.324 20.770 5.418 1.153 0.244 O13 VV6 13 VV6 O14 O14 O 0 1 N N N -52.362 23.837 20.781 2.493 0.477 0.124 O14 VV6 14 VV6 O15 O15 O 0 1 N N N -53.705 22.343 22.894 1.319 -1.497 -1.814 O15 VV6 15 VV6 O16 O16 O 0 1 N N N -53.897 26.730 22.792 8.280 2.054 0.412 O16 VV6 16 VV6 O17 O17 O 0 1 N N N -50.354 20.356 20.884 -1.090 1.829 0.430 O17 VV6 17 VV6 V02 V1 V 0 1 N N N -48.064 22.427 22.460 -4.082 0.255 0.123 V02 VV6 18 VV6 V06 V2 V 0 1 N N N -53.013 27.364 21.592 7.173 0.613 0.120 V06 VV6 19 VV6 V05 V3 V 0 1 N N N -51.473 25.044 21.415 4.199 -0.197 -0.028 V05 VV6 20 VV6 V04 V4 V 0 1 N N N -52.543 22.327 21.355 1.169 -0.775 -0.128 V04 VV6 21 VV6 V03 V5 V 0 1 N N N -50.863 21.647 21.721 -0.996 0.282 0.107 V03 VV6 22 VV6 V01 V6 V 0 1 N N N -47.714 20.822 25.045 -7.156 -0.010 0.089 V01 VV6 23 VV6 H1 H1 H 0 1 N N N -48.347 22.810 26.161 -8.986 -1.535 -0.216 H1 VV6 24 VV6 H2 H2 H 0 1 N N N -48.205 21.108 27.211 -9.330 0.478 0.987 H2 VV6 25 VV6 H3 H3 H 0 1 N N N -45.551 20.199 25.574 -7.007 0.779 -2.174 H3 VV6 26 VV6 H4 H4 H 0 1 N N N -49.290 19.380 25.690 -6.975 -0.190 2.477 H4 VV6 27 VV6 H5 H5 H 0 1 N N N -46.181 23.604 22.704 -4.934 2.153 -1.078 H5 VV6 28 VV6 H6 H6 H 0 1 N N N -51.247 27.997 22.588 8.415 -1.015 1.374 H6 VV6 29 VV6 H7 H7 H 0 1 N N N -49.594 24.068 21.435 4.313 -0.262 -2.427 H7 VV6 30 VV6 H8 H8 H 0 1 N N N -54.714 28.484 21.002 6.937 -0.834 -1.782 H8 VV6 31 VV6 H9 H9 H 0 1 N N N -51.514 24.340 23.378 4.345 -1.214 2.142 H9 VV6 32 VV6 H10 H10 H 0 1 N N N -53.318 20.578 20.445 1.270 -1.801 2.041 H10 VV6 33 VV6 H11 H11 H 0 1 N N N -53.304 22.852 23.589 1.239 -0.849 -2.527 H11 VV6 34 VV6 H12 H12 H 0 1 N N N -53.320 26.395 23.468 8.169 2.465 1.280 H12 VV6 35 # # 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 VV6 O12 V04 SING N N 1 VV6 O10 V06 SING N N 2 VV6 O13 V05 SING N N 3 VV6 O13 V06 SING N N 4 VV6 O14 V04 SING N N 5 VV6 O14 V05 SING N N 6 VV6 O17 V03 DOUB N N 7 VV6 O09 V05 SING N N 8 VV6 V04 V03 SING N N 9 VV6 V04 O15 SING N N 10 VV6 V05 O11 SING N N 11 VV6 V06 O08 SING N N 12 VV6 V06 O16 SING N N 13 VV6 V03 O05 SING N N 14 VV6 V02 O05 SING N N 15 VV6 V02 O06 SING N N 16 VV6 V02 O07 SING N N 17 VV6 O07 V01 SING N N 18 VV6 O03 V01 SING N N 19 VV6 O04 V01 SING N N 20 VV6 V01 O01 SING N N 21 VV6 V01 O02 SING N N 22 VV6 O01 H1 SING N N 23 VV6 O02 H2 SING N N 24 VV6 O03 H3 SING N N 25 VV6 O04 H4 SING N N 26 VV6 O06 H5 SING N N 27 VV6 O08 H6 SING N N 28 VV6 O09 H7 SING N N 29 VV6 O10 H8 SING N N 30 VV6 O11 H9 SING N N 31 VV6 O12 H10 SING N N 32 VV6 O15 H11 SING N N 33 VV6 O16 H12 SING N N 34 # # 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 VV6 InChI InChI 1.03 "InChI=1S/12H2O.5O.6V/h12*1H2;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;+1;2*+2;+3;+4/p-12" VV6 InChIKey InChI 1.03 JXGHONBPQWTYGF-UHFFFAOYSA-B VV6 SMILES_CANONICAL CACTVS 3.385 "O[V](O)O[V](O)(O)O[V](O)(O)O.O[V](O[V]=O)O[V](O)(O)(O)O" VV6 SMILES CACTVS 3.385 "O[V](O)O[V](O)(O)O[V](O)(O)O.O[V](O[V]=O)O[V](O)(O)(O)O" VV6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O[V](O[V](=O)[V](O)(O)O[V](O)(O)O[V](O)(O)O)O[V](O)(O)(O)O" VV6 SMILES "OpenEye OEToolkits" 2.0.7 "O[V](O[V](=O)[V](O)(O)O[V](O)(O)O[V](O)(O)O)O[V](O)(O)(O)O" # _pdbx_chem_comp_identifier.comp_id VV6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[[[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxy-bis(oxidanyl)vanadio]-oxidanylidene-vanadio]oxy-oxidanyl-vanadio]oxy-tetrakis(oxidanyl)vanadium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VV6 "Create component" 2018-10-13 EBI VV6 "Other modification" 2019-02-19 EBI VV6 "Initial release" 2019-04-03 RCSB ##