data_RBN
# 
_chem_comp.id                                    RBN 
_chem_comp.name                                  "Benzeneruthenium(II) chloride" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 Cl2 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-19 
_chem_comp.pdbx_modified_date                    2014-02-14 
_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                        250.088 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RBN 
_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        3W6A 
_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 
RBN C1  C1  C  0 1 N N N -8.257  8.823  -5.431 -8.257  8.823  -5.431 C1  RBN 1  
RBN CL1 CL1 CL 0 0 N N N -9.906  11.202 -5.789 -9.906  11.202 -5.789 CL1 RBN 2  
RBN RU1 RU1 RU 0 0 N N N -9.821  9.541  -4.106 -9.821  9.541  -4.106 RU1 RBN 3  
RBN C2  C2  C  0 1 N N N -9.412  7.773  -5.295 -9.412  7.773  -5.295 C2  RBN 4  
RBN CL2 CL2 CL 0 0 N N N -12.183 9.520  -4.703 -12.183 9.520  -4.703 CL2 RBN 5  
RBN C3  C3  C  0 1 N N N -9.968  7.385  -3.895 -9.968  7.385  -3.895 C3  RBN 6  
RBN C4  C4  C  0 1 N N N -9.361  8.028  -2.609 -9.361  8.028  -2.609 C4  RBN 7  
RBN C5  C5  C  0 1 N N N -8.201  9.042  -2.744 -8.201  9.042  -2.744 C5  RBN 8  
RBN C6  C6  C  0 1 N N N -7.651  9.454  -4.153 -7.651  9.454  -4.153 C6  RBN 9  
RBN H1  H1  H  0 1 N N N -8.252  9.438  -6.343 -8.252  9.438  -6.343 H1  RBN 10 
RBN H2  H2  H  0 1 N N N -10.131 7.741  -6.127 -10.131 7.741  -6.127 H2  RBN 11 
RBN H3  H3  H  0 1 N N N -11.031 7.108  -3.848 -11.031 7.108  -3.849 H3  RBN 12 
RBN H4  H4  H  0 1 N N N -10.040 8.158  -1.754 -10.040 8.158  -1.753 H4  RBN 13 
RBN H5  H5  H  0 1 N N N -8.153  9.822  -1.970 -8.153  9.822  -1.970 H5  RBN 14 
RBN H6  H6  H  0 1 N N N -7.259  10.478 -4.245 -7.259  10.478 -4.245 H6  RBN 15 
# 
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 
RBN C2  C1  DOUB N N 1  
RBN C1  C6  SING N N 2  
RBN C1  H1  SING N N 3  
RBN C2  C3  SING N N 4  
RBN C2  H2  SING N N 5  
RBN C3  C4  DOUB N N 6  
RBN C3  H3  SING N N 7  
RBN C4  C5  SING N N 8  
RBN C4  H4  SING N N 9  
RBN C5  C6  DOUB N N 10 
RBN C5  H5  SING N N 11 
RBN C6  H6  SING N N 12 
RBN RU1 C2  SING N N 13 
RBN RU1 C3  SING N N 14 
RBN RU1 C4  SING N N 15 
RBN RU1 C5  SING N N 16 
RBN RU1 C6  SING N N 17 
RBN RU1 C1  SING N N 18 
RBN RU1 CL1 SING N N 19 
RBN RU1 CL2 SING N N 20 
# 
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 
RBN SMILES           ACDLabs              12.01 "Cl[Ru]65432(Cl)C=1C6=C5C4=C3C=12"                             
RBN InChI            InChI                1.03  InChI=1S/C6H6.2ClH.Ru/c1-2-4-6-5-3-1;;;/h1-6H;2*1H;/q;;;+2/p-2 
RBN InChIKey         InChI                1.03  NDWWOISDNSYBCH-UHFFFAOYSA-L                                    
RBN SMILES_CANONICAL CACTVS               3.370 "Cl[Ru]|1|2|3|4|5(Cl)|C6=C|1C|2=C|3C|4=C|56"                   
RBN SMILES           CACTVS               3.370 "Cl[Ru]|1|2|3|4|5(Cl)|C6=C|1C|2=C|3C|4=C|56"                   
RBN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[CH]12=[CH]3[Ru]1456([CH]2=[CH]4[CH]5=[CH]63)(Cl)Cl"          
RBN SMILES           "OpenEye OEToolkits" 1.7.6 "[CH]12=[CH]3[Ru]1456([CH]2=[CH]4[CH]5=[CH]63)(Cl)Cl"          
# 
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 
RBN "SYSTEMATIC NAME" ACDLabs 12.01 "(eta~6~-benzene)(dichloro)ruthenium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RBN "Create component" 2013-02-19 PDBJ 
RBN "Initial release"  2014-02-19 RCSB 
#