data_NIK # _chem_comp.id NIK _chem_comp.name PENTAAQUANICKEL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H10 Ni O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2008-10-14 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status OBS _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 148.770 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NIK _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 1E42 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NIK NI NI NI 2 0 N N N -9.163 35.799 14.450 -0.006 0.000 -0.002 NI NIK 1 NIK O1 O1 O 0 1 N N N -8.714 37.322 13.076 -2.007 0.000 -0.119 O1 NIK 2 NIK O2 O2 O 0 1 N N N -7.286 34.893 14.204 0.111 0.000 -2.003 O2 NIK 3 NIK O3 O3 O 0 1 N N N -9.607 34.284 15.808 -0.065 -1.736 0.998 O3 NIK 4 NIK O4 O4 O 0 1 N N N -11.023 36.677 14.878 -0.065 1.736 0.998 O4 NIK 5 NIK O5 O5 O 0 1 N N N -8.311 36.900 16.027 1.994 0.000 0.115 O5 NIK 6 NIK H11 1H1 H 0 1 N N N -9.564 37.732 13.187 ? ? ? H11 NIK 7 NIK H12 2H1 H 0 1 N N N -7.966 37.864 13.296 -2.340 0.000 0.789 H12 NIK 8 NIK H21 1H2 H 0 1 N N N -7.489 34.204 14.826 ? ? ? H21 NIK 9 NIK H22 2H2 H 0 1 N N N -7.084 34.602 13.322 1.051 0.000 -2.228 H22 NIK 10 NIK H31 1H3 H 0 1 N N N -9.810 33.595 16.430 ? ? ? H31 NIK 11 NIK H32 2H3 H 0 1 N N N -10.345 34.018 15.272 -0.026 -2.440 0.337 H32 NIK 12 NIK H41 1H4 H 0 1 N N N -11.226 35.988 15.500 ? ? ? H41 NIK 13 NIK H42 2H4 H 0 1 N N N -10.998 37.561 15.226 -0.026 2.440 0.337 H42 NIK 14 NIK H51 1H5 H 0 1 N N N -8.514 36.211 16.649 ? ? ? H51 NIK 15 NIK H52 2H5 H 0 1 N N N -7.391 37.119 15.933 2.219 0.000 1.056 H52 NIK 16 # 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 NIK NI O1 SING N N 1 NIK NI O2 SING N N 2 NIK NI O3 SING N N 3 NIK NI O4 SING N N 4 NIK NI O5 SING N N 5 NIK O1 H11 SING N N 6 NIK O1 H12 SING N N 7 NIK O2 H21 SING N N 8 NIK O2 H22 SING N N 9 NIK O3 H31 SING N N 10 NIK O3 H32 SING N N 11 NIK O4 H41 SING N N 12 NIK O4 H42 SING N N 13 NIK O5 H51 SING N N 14 NIK O5 H52 SING N N 15 # 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 NIK InChI InChI 1.02b "InChI=1/Ni.5H2O/h;5*1H2/q+2;;;;;/rH10NiO5/c2-1(3,4,5)6/h2-6H2/q+2" NIK InChIKey InChI 1.02b UGPVTRURLDPKAX-ROBZPZEMAN NIK SMILES_CANONICAL CACTVS 3.341 "O|[Ni++](|O)(|O)(|O)|O" NIK SMILES CACTVS 3.341 "O|[Ni++](|O)(|O)(|O)|O" NIK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[OH2][Ni+2]([OH2])([OH2])([OH2])[OH2]" NIK SMILES "OpenEye OEToolkits" 1.5.0 "[OH2][Ni+2]([OH2])([OH2])([OH2])[OH2]" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NIK "Create component" 1999-07-08 PDBJ #