data_NI3
# 
_chem_comp.id                                    NI3 
_chem_comp.name                                  "NICKEL (II) ION, 3 WATERS COORDINATED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H6 Ni O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2002-07-18 
_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                        112.739 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NI3 
_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        1J5V 
_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 
NI3 NI   NI   NI 2 0 N N N 75.834 6.609 54.966 -0.011 -0.301 0.001  NI   NI3 1  
NI3 O1   O1   O  0 1 N N N 75.765 4.407 54.408 -2.014 -0.266 0.050  O1   NI3 2  
NI3 O2   O2   O  0 1 N N N 77.938 6.641 53.371 0.023  1.702  -0.043 O2   NI3 3  
NI3 O3   O3   O  0 1 N N N 76.066 8.601 57.701 1.992  -0.336 -0.049 O3   NI3 4  
NI3 HO11 1HO1 H  0 0 N N N 75.008 4.396 54.982 ?      ?      ?      HO11 NI3 5  
NI3 HO12 2HO1 H  0 0 N N N 75.660 4.162 53.496 -2.321 -0.929 -0.583 HO12 NI3 6  
NI3 HO21 1HO2 H  0 0 N N N 77.967 7.562 53.604 ?      ?      ?      HO21 NI3 7  
NI3 HO22 2HO2 H  0 0 N N N 78.683 6.087 53.574 0.698  1.984  0.589  HO22 NI3 8  
NI3 HO31 1HO3 H  0 0 N N N 76.095 9.522 57.934 ?      ?      ?      HO31 NI3 9  
NI3 HO32 2HO3 H  0 0 N N N 75.286 8.332 58.173 2.276  -0.982 0.613  HO32 NI3 10 
# 
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 
NI3 NI O1   SING N N 1 
NI3 NI O2   SING N N 2 
NI3 NI O3   SING N N 3 
NI3 O1 HO11 SING N N 4 
NI3 O1 HO12 SING N N 5 
NI3 O2 HO21 SING N N 6 
NI3 O2 HO22 SING N N 7 
NI3 O3 HO31 SING N N 8 
NI3 O3 HO32 SING N N 9 
# 
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 
NI3 InChI            InChI                1.02b InChI=1/Ni.3H2O/h;3*1H2/q+2;;;/rH6NiO3/c2-1(3)4/h2-4H2/q+2 
NI3 InChIKey         InChI                1.02b JDFRWOBXOBOEIV-QIHNJXRTAB                                  
NI3 SMILES_CANONICAL CACTVS               3.341 O|[Ni++](|O)|O                                             
NI3 SMILES           CACTVS               3.341 O|[Ni++](|O)|O                                             
NI3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [OH2][Ni+2]([OH2])[OH2]                                    
NI3 SMILES           "OpenEye OEToolkits" 1.5.0 [OH2][Ni+2]([OH2])[OH2]                                    
# 
