data_DVG # _chem_comp.id DVG _chem_comp.name "Divanadate Glycerol ester" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H10 O8 V2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-29 _chem_comp.pdbx_modified_date 2015-10-23 _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 275.990 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DVG _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 4ZI4 _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 DVG O3 O1 O 0 1 N N N 9.353 -3.939 10.987 -2.044 0.460 0.786 O3 DVG 1 DVG C3 C1 C 0 1 N N N 8.351 -4.836 10.541 -1.677 -0.793 1.403 C3 DVG 2 DVG C2 C2 C 0 1 N N R 8.172 -4.629 9.047 -0.866 -1.557 0.351 C2 DVG 3 DVG O2 O2 O 0 1 N N N 8.081 -3.228 8.883 -0.133 -0.656 -0.468 O2 DVG 4 DVG C1 C3 C 0 1 N N N 6.931 -5.320 8.496 -1.816 -2.380 -0.525 C1 DVG 5 DVG O1 O3 O 0 1 N N N 5.800 -4.914 9.229 -2.832 -1.528 -1.058 O1 DVG 6 DVG O01 O4 O 0 1 N N N 8.154 -1.337 11.086 -0.407 1.658 -1.694 O01 DVG 7 DVG V02 V1 V 0 1 N N N 9.259 -2.202 10.122 -0.468 1.080 0.049 V02 DVG 8 DVG O03 O5 O 0 1 N N N 10.961 -1.821 10.812 -0.805 2.783 0.651 O03 DVG 9 DVG V06 V2 V 0 1 N N N 8.563 -2.153 7.271 1.629 -0.426 0.008 V06 DVG 10 DVG O07 O6 O 0 1 N N N 6.910 -1.599 7.025 2.705 0.095 -1.387 O07 DVG 11 DVG O08 O7 O 0 1 N N N 9.124 -3.662 6.453 2.322 -1.834 0.962 O08 DVG 12 DVG O09 O8 O 0 1 N N N 9.644 -1.291 8.483 1.065 0.973 1.066 O09 DVG 13 DVG H32 H1 H 0 1 N N N 8.661 -5.872 10.740 -1.065 -0.611 2.284 H32 DVG 14 DVG H31 H2 H 0 1 N N N 7.405 -4.630 11.063 -2.568 -1.356 1.669 H31 DVG 15 DVG H2 H3 H 0 1 N N N 9.058 -5.019 8.524 -0.169 -2.233 0.854 H2 DVG 16 DVG H12 H4 H 0 1 N N N 6.799 -5.047 7.439 -1.256 -2.833 -1.343 H12 DVG 17 DVG H11 H5 H 0 1 N N N 7.051 -6.410 8.581 -2.278 -3.163 0.076 H11 DVG 18 DVG HO1 H6 H 0 1 N N N 5.027 -5.346 8.884 -3.470 -1.983 -1.624 HO1 DVG 19 DVG H011 H7 H 0 0 N N N 8.043 -0.462 10.734 -0.592 2.601 -1.802 H011 DVG 20 DVG H1 H8 H 0 1 N N N 11.227 -0.951 10.538 -0.120 3.425 0.420 H1 DVG 21 DVG H3 H9 H 0 1 N N N 6.876 -1.032 6.264 3.632 0.218 -1.143 H3 DVG 22 DVG H4 H10 H 0 1 N N N 9.441 -3.452 5.583 3.248 -1.719 1.216 H4 DVG 23 # 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 DVG O3 C3 SING N N 1 DVG O3 V02 SING N N 2 DVG C3 C2 SING N N 3 DVG C2 O2 SING N N 4 DVG C2 C1 SING N N 5 DVG O2 V02 SING N N 6 DVG O2 V06 SING N N 7 DVG C1 O1 SING N N 8 DVG O01 V02 SING N N 9 DVG V02 O03 SING N N 10 DVG V02 O09 SING N N 11 DVG V06 O07 SING N N 12 DVG V06 O08 SING N N 13 DVG V06 O09 SING N N 14 DVG C3 H32 SING N N 15 DVG C3 H31 SING N N 16 DVG C2 H2 SING N N 17 DVG C1 H12 SING N N 18 DVG C1 H11 SING N N 19 DVG O1 HO1 SING N N 20 DVG O01 H011 SING N N 21 DVG O03 H1 SING N N 22 DVG O07 H3 SING N N 23 DVG O08 H4 SING N N 24 # 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 DVG InChI InChI 1.03 "InChI=1S/C3H6O3.4H2O.O.2V/c4-1-3(6)2-5;;;;;;;/h3-4H,1-2H2;4*1H2;;;/q;;;;;;+2;+3/p-4/t3-;;;;;;;/m1......./s1" DVG InChIKey InChI 1.03 NROZHPLEEURAFR-ALWRQVICSA-J DVG SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1CO[V]2(O)(O)O[V](O)(O)[O+]12" DVG SMILES CACTVS 3.385 "OC[CH]1CO[V]2(O)(O)O[V](O)(O)[O+]12" DVG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1[C@H]([O+]2[V](O[V]2(O1)(O)O)(O)O)CO" DVG SMILES "OpenEye OEToolkits" 1.9.2 "C1C([O+]2[V](O[V]2(O1)(O)O)(O)O)CO" # 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 DVG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R)-5,5,7,7-tetrakis(oxidanyl)-4,6-dioxa-1-oxonia-5$l^{5},7$l^{4}-divanadabicyclo[3.2.0]heptan-2-yl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DVG "Create component" 2015-04-29 RCSB DVG "Initial release" 2015-10-28 RCSB #