data_AIV # _chem_comp.id AIV _chem_comp.name "hydroxy(oxo)bis(pyridine-2-carboxylato-kappa~2~N,O)vanadium(3+)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N2 O6 V" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 5 _chem_comp.pdbx_initial_date 2013-08-28 _chem_comp.pdbx_modified_date 2014-09-05 _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 328.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AIV _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 4C3W _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 AIV V V V 3 1 N N N -8.639 -23.596 2.318 -0.000 -0.170 -0.417 V AIV 1 AIV C1 C1 C 0 1 Y N N -6.665 -24.306 4.318 2.463 -0.262 0.626 C1 AIV 2 AIV C3 C3 C 0 1 Y N N -8.574 -23.625 5.422 2.629 0.588 -1.516 C3 AIV 3 AIV C4 C4 C 0 1 Y N N -7.981 -23.846 6.693 4.001 0.728 -1.420 C4 AIV 4 AIV C2 C2 C 0 1 N N N -6.042 -24.515 3.003 1.514 -0.772 1.633 C2 AIV 5 AIV C5 C5 C 0 1 Y N N -6.684 -24.282 6.796 4.631 0.351 -0.247 C5 AIV 6 AIV C6 C6 C 0 1 Y N N -5.917 -24.578 5.588 3.860 -0.143 0.784 C6 AIV 7 AIV O1 O1 O 0 1 N N N -4.947 -25.065 2.935 1.883 -1.149 2.746 O1 AIV 8 AIV O2 O2 O 0 1 N N N -6.665 -24.040 2.018 0.239 -0.805 1.283 O2 AIV 9 AIV N2 N2 N 1 1 Y N N -7.936 -23.849 4.268 1.908 0.109 -0.510 N2 AIV 10 AIV C11 C11 C 0 1 Y N N -8.889 -24.929 -0.248 -2.464 0.668 0.209 C11 AIV 11 AIV C13 C13 C 0 1 Y N N -8.801 -22.587 -0.597 -2.629 -1.494 -0.590 C13 AIV 12 AIV C14 C14 C 0 1 Y N N -8.777 -22.766 -2.010 -4.001 -1.516 -0.424 C14 AIV 13 AIV C12 C12 C 0 1 N N N -8.956 -25.970 0.829 -1.516 1.759 0.500 C12 AIV 14 AIV C15 C15 C 0 1 Y N N -8.824 -24.043 -2.536 -4.631 -0.393 0.084 C15 AIV 15 AIV C16 C16 C 0 1 Y N N -8.874 -25.256 -1.712 -3.861 0.705 0.403 C16 AIV 16 AIV O11 O11 O 0 1 N N N -8.916 -25.600 2.060 -0.241 1.520 0.242 O11 AIV 17 AIV O12 O12 O 0 1 N N N -9.055 -27.153 0.483 -1.885 2.840 0.960 O12 AIV 18 AIV N12 N12 N 1 1 Y N N -8.851 -23.664 0.176 -1.908 -0.426 -0.274 N12 AIV 19 AIV O O O 0 1 N N N -10.393 -23.398 2.781 -0.169 0.382 -1.892 O AIV 20 AIV OXT OXT O 0 1 N Y N -8.350 -21.733 2.337 0.196 -1.875 -1.081 OXT AIV 21 AIV HXT HXT H 0 1 N N N -9.158 -21.289 2.568 -0.296 -2.547 -0.589 HXT AIV 22 AIV H6 H6 H 0 1 N N N -4.906 -24.957 5.608 4.324 -0.438 1.713 H6 AIV 23 AIV H3 H3 H 0 1 N N N -9.589 -23.258 5.385 2.129 0.880 -2.431 H3 AIV 24 AIV H4 H4 H 0 1 N N N -8.557 -23.669 7.589 4.569 1.117 -2.249 H4 AIV 25 AIV H5 H5 H 0 1 N N N -6.231 -24.406 7.768 5.698 0.448 -0.138 H5 AIV 26 AIV H16 H16 H 0 1 N N N -8.897 -26.260 -2.110 -4.326 1.594 0.802 H16 AIV 27 AIV H13 H13 H 0 1 N N N -8.779 -21.597 -0.165 -2.129 -2.369 -0.988 H13 AIV 28 AIV H14 H14 H 0 1 N N N -8.722 -21.910 -2.666 -4.569 -2.393 -0.687 H14 AIV 29 AIV H15 H15 H 0 1 N N N -8.824 -24.154 -3.610 -5.698 -0.377 0.228 H15 AIV 30 # 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 AIV V O2 SING N N 1 AIV V N2 SING N N 2 AIV V N12 SING N N 3 AIV V O11 SING N N 4 AIV V O DOUB N N 5 AIV V OXT SING N N 6 AIV C1 C2 SING N N 7 AIV C1 C6 DOUB Y N 8 AIV C1 N2 SING Y N 9 AIV C3 C4 SING Y N 10 AIV C3 N2 DOUB Y N 11 AIV C4 C5 DOUB Y N 12 AIV C2 O1 DOUB N N 13 AIV C2 O2 SING N N 14 AIV C5 C6 SING Y N 15 AIV C11 C12 SING N N 16 AIV C11 C16 SING Y N 17 AIV C11 N12 DOUB Y N 18 AIV C13 C14 DOUB Y N 19 AIV C13 N12 SING Y N 20 AIV C14 C15 SING Y N 21 AIV C12 O11 SING N N 22 AIV C12 O12 DOUB N N 23 AIV C15 C16 DOUB Y N 24 AIV OXT HXT SING N N 25 AIV C6 H6 SING N N 26 AIV C3 H3 SING N N 27 AIV C4 H4 SING N N 28 AIV C5 H5 SING N N 29 AIV C16 H16 SING N N 30 AIV C13 H13 SING N N 31 AIV C14 H14 SING N N 32 AIV C15 H15 SING N N 33 # 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 AIV SMILES ACDLabs 12.01 "O=C4O[V+3]2(=O)(O)(OC(=O)c1[n+]2cccc1)[n+]3ccccc34" AIV InChI InChI 1.03 "InChI=1S/2C6H5NO2.H2O.O.V/c2*8-6(9)5-3-1-2-4-7-5;;;/h2*1-4H,(H,8,9);1H2;;/q;;;;+8/p-3" AIV InChIKey InChI 1.03 MPIJUROFANKBHX-UHFFFAOYSA-K AIV SMILES_CANONICAL CACTVS 3.385 "O[V+3]12(=O)(OC(=O)c3cccc[n+]13)OC(=O)c4cccc[n+]24" AIV SMILES CACTVS 3.385 "O[V+3]12(=O)(OC(=O)c3cccc[n+]13)OC(=O)c4cccc[n+]24" AIV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc[n+]2c(c1)C(=O)O[V+3]23(=O)([n+]4ccccc4C(=O)O3)O" AIV SMILES "OpenEye OEToolkits" 1.9.2 "c1cc[n+]2c(c1)C(=O)O[V+3]23(=O)([n+]4ccccc4C(=O)O3)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 AIV "SYSTEMATIC NAME" ACDLabs 12.01 "hydroxy(oxo)bis(pyridine-2-carboxylato-kappa~2~N,O)vanadium(5+)" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AIV "Create component" 2013-08-28 EBI AIV "Initial release" 2014-07-08 RCSB AIV "Modify descriptor" 2014-09-05 RCSB #