data_NRU
# 
_chem_comp.id                                    NRU 
_chem_comp.name                                  "RUTHENIUM (III) HEXAAMINE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H18 N6 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         HEXAAMINORUTHENIUM 
_chem_comp.pdbx_formal_charge                    3 
_chem_comp.pdbx_initial_date                     2006-07-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        203.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NRU 
_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        ? 
_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 
NRU N1   N1   N  0 1 N N N -1.597 6.601 -3.532 -1.474 -0.565 -1.441 N1   NRU 1  
NRU RU   RU   RU 3 0 N N N 0.287  7.355 -3.922 -0.016 -0.002 -0.008 RU   NRU 2  
NRU N4   N4   N  0 1 N N N 1.085  6.101 -2.436 1.442  0.562  1.424  N4   NRU 3  
NRU N5   N5   N  0 1 N N N 0.021  8.970 -2.610 1.480  -0.984 -1.144 N5   NRU 4  
NRU N2   N2   N  0 1 N N N 2.202  8.088 -4.380 -1.512 0.981  1.128  N2   NRU 5  
NRU N3   N3   N  0 1 N N N -0.632 8.541 -5.412 0.346  1.791  -1.081 N3   NRU 6  
NRU N6   N6   N  0 1 N N N 0.516  5.844 -5.340 -0.378 -1.794 1.065  N6   NRU 7  
NRU HN11 1HN1 H  0 0 N N N -1.704 5.719 -3.991 ?      ?      ?      HN11 NRU 8  
NRU HN1  HN1  H  0 1 N N N -1.710 6.479 -2.546 -2.272 -0.903 -0.924 HN1  NRU 9  
NRU HN12 2HN1 H  0 0 N N N -2.288 7.240 -3.870 -1.097 -1.355 -1.942 HN12 NRU 10 
NRU HN4  HN4  H  0 1 N N N 1.212  5.181 -2.808 2.042  1.238  0.977  HN4  NRU 11 
NRU HN41 1HN4 H  0 0 N N N 0.456  6.062 -1.660 ?      ?      ?      HN41 NRU 12 
NRU HN42 2HN4 H  0 0 N N N 1.967  6.462 -2.133 2.007  -0.256 1.600  HN42 NRU 13 
NRU HN5  HN5  H  0 1 N N N -0.021 8.633 -1.670 1.771  -1.787 -0.607 HN5  NRU 14 
NRU HN51 1HN5 H  0 0 N N N -0.831 9.443 -2.833 ?      ?      ?      HN51 NRU 15 
NRU HN52 2HN5 H  0 0 N N N 0.789  9.604 -2.702 2.271  -0.359 -1.184 HN52 NRU 16 
NRU HN2  HN2  H  0 1 N N N 2.287  8.204 -5.370 -2.070 1.511  0.476  HN2  NRU 17 
NRU HN21 1HN2 H  0 0 N N N 2.892  7.439 -4.061 ?      ?      ?      HN21 NRU 18 
NRU HN22 2HN2 H  0 0 N N N 2.338  8.969 -3.928 -1.038 1.650  1.715  HN22 NRU 19 
NRU HN3  HN3  H  0 1 N N N -0.777 9.466 -5.060 1.271  1.711  -1.474 HN3  NRU 20 
NRU HN31 1HN3 H  0 0 N N N -1.512 8.138 -5.662 ?      ?      ?      HN31 NRU 21 
NRU HN32 2HN3 H  0 0 N N N -0.041 8.580 -6.218 0.383  2.534  -0.400 HN32 NRU 22 
NRU HN6  HN6  H  0 1 N N N 0.553  6.247 -6.254 -0.823 -1.528 1.931  HN6  NRU 23 
NRU HN61 1HN6 H  0 0 N N N -0.259 5.215 -5.284 ?      ?      ?      HN61 NRU 24 
NRU HN62 2HN6 H  0 0 N N N 1.364  5.345 -5.161 0.525  -2.174 1.307  HN62 NRU 25 
# 
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 
NRU N1 RU   SING N N 1  
NRU N1 HN11 SING N N 2  
NRU N1 HN1  SING N N 3  
NRU N1 HN12 SING N N 4  
NRU RU N4   SING N N 5  
NRU RU N5   SING N N 6  
NRU RU N2   SING N N 7  
NRU RU N3   SING N N 8  
NRU RU N6   SING N N 9  
NRU N4 HN4  SING N N 10 
NRU N4 HN41 SING N N 11 
NRU N4 HN42 SING N N 12 
NRU N5 HN5  SING N N 13 
NRU N5 HN51 SING N N 14 
NRU N5 HN52 SING N N 15 
NRU N2 HN2  SING N N 16 
NRU N2 HN21 SING N N 17 
NRU N2 HN22 SING N N 18 
NRU N3 HN3  SING N N 19 
NRU N3 HN31 SING N N 20 
NRU N3 HN32 SING N N 21 
NRU N6 HN6  SING N N 22 
NRU N6 HN61 SING N N 23 
NRU N6 HN62 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 
NRU InChI            InChI                1.02b InChI=1/6H3N.Ru/h6*1H3;/q;;;;;;+3/rH18N6Ru/c1-7(2,3,4,5)6/h1-6H3/q+3 
NRU InChIKey         InChI                1.02b HOOVQFBYNWLMGV-OVMAVDMRAY                                            
NRU SMILES_CANONICAL CACTVS               3.341 N|[Ru+3](|N)(|N)(|N)(|N)|N                                           
NRU SMILES           CACTVS               3.341 N|[Ru+3](|N)(|N)(|N)(|N)|N                                           
NRU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [NH3][Ru+3]([NH3])([NH3])([NH3])([NH3])[NH3]                         
NRU SMILES           "OpenEye OEToolkits" 1.5.0 [NH3][Ru+3]([NH3])([NH3])([NH3])([NH3])[NH3]                         
# 
