data_RKP
#

_chem_comp.id                                   RKP
_chem_comp.name                                 "Lambda-Ru(phen)2(dppz) complex"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C42 H26 N8 Ru"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-10-18
_chem_comp.pdbx_modified_date                   2013-04-17
_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                       743.779
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RKP
_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  Y
_chem_comp.pdbx_model_coordinates_db_code       3U38
_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
RKP  RU   RU   RU  0  0  N  N  N   9.537   9.528   0.181  ?  ?  ?  RU   RKP   1  
RKP  C1   C1   C   0  1  Y  N  N  11.807  11.264  -0.869  ?  ?  ?  C1   RKP   2  
RKP  N1   N1   N   0  1  Y  N  N  10.422  10.970   1.039  ?  ?  ?  N1   RKP   3  
RKP  C2   C2   C   0  1  Y  N  N  11.523   9.857  -2.741  ?  ?  ?  C2   RKP   4  
RKP  N2   N2   N   0  1  Y  N  N  11.182  10.226  -1.498  ?  ?  ?  N2   RKP   5  
RKP  C3   C3   C   0  1  Y  N  N  12.519  10.518  -3.419  ?  ?  ?  C3   RKP   6  
RKP  N3   N3   N   0  1  Y  N  N  14.477  13.724  -1.424  ?  ?  ?  N3   RKP   7  
RKP  C4   C4   C   0  1  Y  N  N  13.177  11.567  -2.784  ?  ?  ?  C4   RKP   8  
RKP  N4   N4   N   0  1  Y  N  N  13.718  14.385   1.141  ?  ?  ?  N4   RKP   9  
RKP  C5   C5   C   0  1  Y  N  N  12.828  11.954  -1.497  ?  ?  ?  C5   RKP  10  
RKP  N5   N5   N   0  1  Y  N  N  10.696   8.279   1.026  ?  ?  ?  N5   RKP  11  
RKP  C6   C6   C   0  1  Y  N  N  13.471  13.024  -0.829  ?  ?  ?  C6   RKP  12  
RKP  C7   C7   C   0  1  Y  N  N  13.090  13.367   0.486  ?  ?  ?  C7   RKP  13  
RKP  C8   C8   C   0  1  Y  N  N  12.049  12.664   1.113  ?  ?  ?  C8   RKP  14  
RKP  N8   N8   N   0  1  Y  N  N   8.347   8.881   1.471  ?  ?  ?  N8   RKP  15  
RKP  C9   C9   C   0  1  Y  N  N  11.631  12.994   2.395  ?  ?  ?  C9   RKP  16  
RKP  N9   N9   N   0  1  Y  N  N   8.310  10.781  -0.644  ?  ?  ?  N9   RKP  17  
RKP  C10  C10  C   0  1  Y  N  N  11.422  11.627   0.434  ?  ?  ?  C10  RKP  18  
RKP  C11  C11  C   0  1  Y  N  N  10.608  12.291   3.011  ?  ?  ?  C11  RKP  19  
RKP  C12  C12  C   0  1  Y  N  N  10.014  11.286   2.285  ?  ?  ?  C12  RKP  20  
RKP  N12  N12  N   0  1  Y  N  N   8.979   8.462  -1.280  ?  ?  ?  N12  RKP  21  
RKP  C13  C13  C   0  1  Y  N  N  14.720  15.079   0.531  ?  ?  ?  C13  RKP  22  
RKP  C14  C14  C   0  1  Y  N  N  15.362  16.117   1.183  ?  ?  ?  C14  RKP  23  
RKP  C15  C15  C   0  1  Y  N  N  15.107  14.737  -0.770  ?  ?  ?  C15  RKP  24  
RKP  C16  C16  C   0  1  Y  N  N  16.131  15.443  -1.377  ?  ?  ?  C16  RKP  25  
RKP  C17  C17  C   0  1  Y  N  N  16.769  16.476  -0.709  ?  ?  ?  C17  RKP  26  
RKP  C18  C18  C   0  1  Y  N  N  16.383  16.818   0.562  ?  ?  ?  C18  RKP  27  
RKP  C19  C19  C   0  1  Y  N  N  10.108   7.581   2.031  ?  ?  ?  C19  RKP  28  
RKP  C20  C20  C   0  1  Y  N  N  11.949   7.894   0.703  ?  ?  ?  C20  RKP  29  
RKP  C21  C21  C   0  1  Y  N  N  12.633   6.915   1.457  ?  ?  ?  C21  RKP  30  
RKP  C22  C22  C   0  1  Y  N  N  10.713   6.596   2.815  ?  ?  ?  C22  RKP  31  
RKP  C23  C23  C   0  1  Y  N  N   9.997   5.993   3.862  ?  ?  ?  C23  RKP  32  
RKP  C24  C24  C   0  1  Y  N  N   8.686   6.391   4.113  ?  ?  ?  C24  RKP  33  
RKP  C25  C25  C   0  1  Y  N  N   8.093   7.379   3.308  ?  ?  ?  C25  RKP  34  
RKP  C26  C26  C   0  1  Y  N  N   8.811   7.947   2.281  ?  ?  ?  C26  RKP  35  
RKP  C27  C27  C   0  1  Y  N  N   6.289   8.801   2.644  ?  ?  ?  C27  RKP  36  
RKP  C28  C28  C   0  1  Y  N  N   7.103   9.325   1.638  ?  ?  ?  C28  RKP  37  
RKP  C29  C29  C   0  1  Y  N  N   7.681  10.261  -1.727  ?  ?  ?  C29  RKP  38  
RKP  C30  C30  C   0  1  Y  N  N   7.909  11.999  -0.246  ?  ?  ?  C30  RKP  39  
RKP  C31  C31  C   0  1  Y  N  N   6.966  12.719  -1.001  ?  ?  ?  C31  RKP  40  
RKP  C32  C32  C   0  1  Y  N  N   6.734  10.915  -2.519  ?  ?  ?  C32  RKP  41  
RKP  C33  C33  C   0  1  Y  N  N   6.190  10.279  -3.648  ?  ?  ?  C33  RKP  42  
RKP  C34  C34  C   0  1  Y  N  N   6.606   8.996  -3.989  ?  ?  ?  C34  RKP  43  
RKP  C35  C35  C   0  1  Y  N  N   7.554   8.352  -3.183  ?  ?  ?  C35  RKP  44  
RKP  C36  C36  C   0  1  Y  N  N   8.064   8.986  -2.070  ?  ?  ?  C36  RKP  45  
RKP  C37  C37  C   0  1  Y  N  N   8.950   6.501  -2.604  ?  ?  ?  C37  RKP  46  
RKP  C38  C38  C   0  1  Y  N  N   9.417   7.230  -1.507  ?  ?  ?  C38  RKP  47  
RKP  C41  C41  C   0  1  Y  N  N  12.033   6.240   2.524  ?  ?  ?  C41  RKP  48  
RKP  C42  C42  C   0  1  Y  N  N   6.788   7.810   3.485  ?  ?  ?  C42  RKP  49  
RKP  C43  C43  C   0  1  Y  N  N   6.355  12.205  -2.148  ?  ?  ?  C43  RKP  50  
RKP  C44  C44  C   0  1  Y  N  N   7.998   7.067  -3.445  ?  ?  ?  C44  RKP  51  
RKP  H2   H2   H   0  1  N  N  N  11.010   9.033  -3.214  ?  ?  ?  H2   RKP  52  
RKP  H3   H3   H   0  1  N  N  N  12.786  10.229  -4.425  ?  ?  ?  H3   RKP  53  
RKP  H4   H4   H   0  1  N  N  N  13.970  12.088  -3.300  ?  ?  ?  H4   RKP  54  
RKP  H9   H9   H   0  1  N  N  N  12.109  13.809   2.919  ?  ?  ?  H9   RKP  55  
RKP  H11  H11  H   0  1  N  N  N  10.291  12.522   4.017  ?  ?  ?  H11  RKP  56  
RKP  H12  H12  H   0  1  N  N  N   9.197  10.734   2.725  ?  ?  ?  H12  RKP  57  
RKP  H14  H14  H   0  1  N  N  N  15.064  16.383   2.186  ?  ?  ?  H14  RKP  58  
RKP  H16  H16  H   0  1  N  N  N  16.436  15.186  -2.381  ?  ?  ?  H16  RKP  59  
RKP  H17  H17  H   0  1  N  N  N  17.573  17.013  -1.191  ?  ?  ?  H17  RKP  60  
RKP  H18  H18  H   0  1  N  N  N  16.873  17.631   1.077  ?  ?  ?  H18  RKP  61  
RKP  H20  H20  H   0  1  N  N  N  12.438   8.343  -0.149  ?  ?  ?  H20  RKP  62  
RKP  H21  H21  H   0  1  N  N  N  13.655   6.680   1.200  ?  ?  ?  H21  RKP  63  
RKP  H23  H23  H   0  1  N  N  N  10.459   5.227   4.467  ?  ?  ?  H23  RKP  64  
RKP  H24  H24  H   0  1  N  N  N   8.128   5.943   4.922  ?  ?  ?  H24  RKP  65  
RKP  H27  H27  H   0  1  N  N  N   5.279   9.162   2.769  ?  ?  ?  H27  RKP  66  
RKP  H28  H28  H   0  1  N  N  N   6.720  10.098   0.989  ?  ?  ?  H28  RKP  67  
RKP  H30  H30  H   0  1  N  N  N   8.313  12.428   0.659  ?  ?  ?  H30  RKP  68  
RKP  H31  H31  H   0  1  N  N  N   6.702  13.716  -0.679  ?  ?  ?  H31  RKP  69  
RKP  H33  H33  H   0  1  N  N  N   5.450  10.786  -4.250  ?  ?  ?  H33  RKP  70  
RKP  H34  H34  H   0  1  N  N  N   6.204   8.504  -4.862  ?  ?  ?  H34  RKP  71  
RKP  H37  H37  H   0  1  N  N  N   9.325   5.507  -2.797  ?  ?  ?  H37  RKP  72  
RKP  H38  H38  H   0  1  N  N  N  10.140   6.787  -0.838  ?  ?  ?  H38  RKP  73  
RKP  H41  H41  H   0  1  N  N  N  12.559   5.486   3.091  ?  ?  ?  H41  RKP  74  
RKP  H42  H42  H   0  1  N  N  N   6.169   7.385   4.261  ?  ?  ?  H42  RKP  75  
RKP  H43  H43  H   0  1  N  N  N   5.632  12.773  -2.714  ?  ?  ?  H43  RKP  76  
RKP  H44  H44  H   0  1  N  N  N   7.612   6.514  -4.288  ?  ?  ?  H44  RKP  77  
#   #
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
RKP  C1   N2   SING  Y  N   1  
RKP  C1   C5   DOUB  Y  N   2  
RKP  C1   C10  SING  Y  N   3  
RKP  N1   C10  SING  Y  N   4  
RKP  N1   C12  DOUB  Y  N   5  
RKP  C2   N2   DOUB  Y  N   6  
RKP  C2   C3   SING  Y  N   7  
RKP  C3   C4   DOUB  Y  N   8  
RKP  N3   C6   SING  Y  N   9  
RKP  N3   C15  DOUB  Y  N  10  
RKP  C4   C5   SING  Y  N  11  
RKP  N4   C7   SING  Y  N  12  
RKP  N4   C13  DOUB  Y  N  13  
RKP  C5   C6   SING  Y  N  14  
RKP  N5   C19  SING  Y  N  15  
RKP  N5   C20  DOUB  Y  N  16  
RKP  C6   C7   DOUB  Y  N  17  
RKP  C7   C8   SING  Y  N  18  
RKP  C8   C9   SING  Y  N  19  
RKP  C8   C10  DOUB  Y  N  20  
RKP  N8   C26  SING  Y  N  21  
RKP  N8   C28  DOUB  Y  N  22  
RKP  C9   C11  DOUB  Y  N  23  
RKP  N9   C29  SING  Y  N  24  
RKP  N9   C30  DOUB  Y  N  25  
RKP  C11  C12  SING  Y  N  26  
RKP  N12  C36  SING  Y  N  27  
RKP  N12  C38  DOUB  Y  N  28  
RKP  C13  C14  SING  Y  N  29  
RKP  C13  C15  SING  Y  N  30  
RKP  C14  C18  DOUB  Y  N  31  
RKP  C15  C16  SING  Y  N  32  
RKP  C16  C17  DOUB  Y  N  33  
RKP  C17  C18  SING  Y  N  34  
RKP  C19  C22  DOUB  Y  N  35  
RKP  C19  C26  SING  Y  N  36  
RKP  C20  C21  SING  Y  N  37  
RKP  C21  C41  DOUB  Y  N  38  
RKP  C22  C23  SING  Y  N  39  
RKP  C22  C41  SING  Y  N  40  
RKP  C23  C24  DOUB  Y  N  41  
RKP  C24  C25  SING  Y  N  42  
RKP  C25  C26  DOUB  Y  N  43  
RKP  C25  C42  SING  Y  N  44  
RKP  C27  C28  SING  Y  N  45  
RKP  C27  C42  DOUB  Y  N  46  
RKP  C29  C32  DOUB  Y  N  47  
RKP  C29  C36  SING  Y  N  48  
RKP  C30  C31  SING  Y  N  49  
RKP  C31  C43  DOUB  Y  N  50  
RKP  C32  C33  SING  Y  N  51  
RKP  C32  C43  SING  Y  N  52  
RKP  C33  C34  DOUB  Y  N  53  
RKP  C34  C35  SING  Y  N  54  
RKP  C35  C36  DOUB  Y  N  55  
RKP  C35  C44  SING  Y  N  56  
RKP  C37  C38  SING  Y  N  57  
RKP  C37  C44  DOUB  Y  N  58  
RKP  C2   H2   SING  N  N  59  
RKP  C3   H3   SING  N  N  60  
RKP  C4   H4   SING  N  N  61  
RKP  C9   H9   SING  N  N  62  
RKP  C11  H11  SING  N  N  63  
RKP  C12  H12  SING  N  N  64  
RKP  C14  H14  SING  N  N  65  
RKP  C16  H16  SING  N  N  66  
RKP  C17  H17  SING  N  N  67  
RKP  C18  H18  SING  N  N  68  
RKP  C20  H20  SING  N  N  69  
RKP  C21  H21  SING  N  N  70  
RKP  C23  H23  SING  N  N  71  
RKP  C24  H24  SING  N  N  72  
RKP  C27  H27  SING  N  N  73  
RKP  C28  H28  SING  N  N  74  
RKP  C30  H30  SING  N  N  75  
RKP  C31  H31  SING  N  N  76  
RKP  C33  H33  SING  N  N  77  
RKP  C34  H34  SING  N  N  78  
RKP  C37  H37  SING  N  N  79  
RKP  C38  H38  SING  N  N  80  
RKP  C41  H41  SING  N  N  81  
RKP  C42  H42  SING  N  N  82  
RKP  C43  H43  SING  N  N  83  
RKP  C44  H44  SING  N  N  84  
RKP  RU   N1   SING  N  N  85  
RKP  RU   N2   SING  N  N  86  
RKP  RU   N5   SING  N  N  87  
RKP  RU   N8   SING  N  N  88  
RKP  RU   N9   SING  N  N  89  
RKP  RU   N12  SING  N  N  90  
#   #
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
RKP  SMILES            ACDLabs               12.01  "n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14(n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12cccc%11ccc%13c(c%11%12)n%14ccc%13"  
RKP  InChI             InChI                 1.03   "InChI=1S/C18H10N4.2C12H8N2.Ru/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-10H;2*1-8H;"  
RKP  InChIKey          InChI                 1.03   OYSRBLHMGIHFCB-UHFFFAOYSA-N  
RKP  SMILES_CANONICAL  CACTVS                3.370  "[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13"  
RKP  SMILES            CACTVS                3.370  "[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13"  
RKP  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81"  
RKP  SMILES            "OpenEye OEToolkits"  1.7.6  "c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81"  
#
_pdbx_chem_comp_identifier.comp_id          RKP
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "(dipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]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
RKP  "Create component"               2011-10-18  PDBJ  
RKP  "Modify model coordinates code"  2011-10-19  PDBJ  
RKP  "Modify name"                    2013-04-17  PDBJ  
##
