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 
# 
