data_RKF
#

_chem_comp.id                                   RKF
_chem_comp.name                                 "(11,12-difluorodipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C38 H20 F2 N12 Ru"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   2
_chem_comp.pdbx_initial_date                    2013-11-01
_chem_comp.pdbx_modified_date                   2014-10-03
_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                       783.713
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RKF
_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       4MS5
_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
RKF  F2   F2   F   0  1  N  N  N   7.005  -19.883  -7.081  ?  ?  ?  F2   RKF   1  
RKF  C17  C17  C   0  1  Y  N  N   6.310  -19.101  -6.248  ?  ?  ?  C17  RKF   2  
RKF  C18  C18  C   0  1  Y  N  N   6.883  -17.900  -5.983  ?  ?  ?  C18  RKF   3  
RKF  F1   F1   F   0  1  N  N  N   8.072  -17.679  -6.566  ?  ?  ?  F1   RKF   4  
RKF  C14  C14  C   0  1  Y  N  N   6.240  -16.992  -5.146  ?  ?  ?  C14  RKF   5  
RKF  C13  C13  C   0  1  Y  N  N   5.004  -17.330  -4.575  ?  ?  ?  C13  RKF   6  
RKF  N4   N4   N   0  1  Y  N  N   4.396  -16.459  -3.742  ?  ?  ?  N4   RKF   7  
RKF  C7   C7   C   0  1  Y  N  N   3.195  -16.749  -3.196  ?  ?  ?  C7   RKF   8  
RKF  C8   C8   C   0  1  Y  N  N   2.578  -15.808  -2.365  ?  ?  ?  C8   RKF   9  
RKF  C9   C9   C   0  1  Y  N  N   3.131  -14.557  -2.099  ?  ?  ?  C9   RKF  10  
RKF  C11  C11  C   0  1  Y  N  N   2.429  -13.690  -1.275  ?  ?  ?  C11  RKF  11  
RKF  C12  C12  C   0  1  Y  N  N   1.189  -14.067  -0.733  ?  ?  ?  C12  RKF  12  
RKF  C10  C10  C   0  1  Y  N  N   1.343  -16.099  -1.792  ?  ?  ?  C10  RKF  13  
RKF  N1   N1   N   0  1  Y  N  N   0.675  -15.282  -0.947  ?  ?  ?  N1   RKF  14  
RKF  C16  C16  C   0  1  Y  N  N   5.076  -19.457  -5.689  ?  ?  ?  C16  RKF  15  
RKF  C15  C15  C   0  1  Y  N  N   4.412  -18.559  -4.842  ?  ?  ?  C15  RKF  16  
RKF  N3   N3   N   0  1  Y  N  N   3.218  -18.880  -4.275  ?  ?  ?  N3   RKF  17  
RKF  C6   C6   C   0  1  Y  N  N   2.589  -17.984  -3.463  ?  ?  ?  C6   RKF  18  
RKF  C5   C5   C   0  1  Y  N  N   1.357  -18.270  -2.879  ?  ?  ?  C5   RKF  19  
RKF  C1   C1   C   0  1  Y  N  N   0.765  -17.314  -2.052  ?  ?  ?  C1   RKF  20  
RKF  C4   C4   C   0  1  Y  N  N   0.690  -19.470  -3.079  ?  ?  ?  C4   RKF  21  
RKF  C3   C3   C   0  1  Y  N  N  -0.530  -19.667  -2.458  ?  ?  ?  C3   RKF  22  
RKF  C2   C2   C   0  1  Y  N  N  -1.061  -18.656  -1.663  ?  ?  ?  C2   RKF  23  
RKF  N2   N2   N   0  1  Y  N  N  -0.421  -17.466  -1.479  ?  ?  ?  N2   RKF  24  
RKF  RU   RU   RU  2  0  N  N  N  -0.952  -15.957  -0.598  ?  ?  ?  RU   RKF  25  
RKF  N12  N12  N   0  1  Y  N  N  -2.579  -16.632  -0.310  ?  ?  ?  N12  RKF  26  
RKF  C36  C36  C   0  1  Y  N  N  -3.372  -16.308  -1.335  ?  ?  ?  C36  RKF  27  
RKF  C38  C38  C   0  1  Y  N  N  -3.116  -17.398   0.625  ?  ?  ?  C38  RKF  28  
RKF  N5   N5   N   0  1  Y  N  N  -0.360  -16.612   1.000  ?  ?  ?  N5   RKF  29  
RKF  C20  C20  C   0  1  Y  N  N   0.230  -17.763   1.342  ?  ?  ?  C20  RKF  30  
RKF  C21  C21  C   0  1  Y  N  N   0.611  -18.010   2.681  ?  ?  ?  C21  RKF  31  
RKF  N6   N6   N   0  1  Y  N  N   0.402  -17.128   3.671  ?  ?  ?  N6   RKF  32  
RKF  C19  C19  C   0  1  Y  N  N  -0.573  -15.763   2.006  ?  ?  ?  C19  RKF  33  
RKF  C22  C22  C   0  1  Y  N  N  -0.218  -15.981   3.342  ?  ?  ?  C22  RKF  34  
RKF  C23  C23  C   0  1  Y  N  N  -0.504  -15.004   4.289  ?  ?  ?  C23  RKF  35  
RKF  C24  C24  C   0  1  Y  N  N  -1.114  -13.817   3.896  ?  ?  ?  C24  RKF  36  
RKF  C25  C25  C   0  1  Y  N  N  -1.468  -13.630   2.574  ?  ?  ?  C25  RKF  37  
RKF  N7   N7   N   0  1  Y  N  N  -2.058  -12.509   2.146  ?  ?  ?  N7   RKF  38  
RKF  C27  C27  C   0  1  Y  N  N  -2.331  -12.331   0.858  ?  ?  ?  C27  RKF  39  
RKF  C28  C28  C   0  1  Y  N  N  -2.033  -13.329  -0.059  ?  ?  ?  C28  RKF  40  
RKF  C26  C26  C   0  1  Y  N  N  -1.181  -14.593   1.623  ?  ?  ?  C26  RKF  41  
RKF  N8   N8   N   0  1  Y  N  N  -1.455  -14.472   0.309  ?  ?  ?  N8   RKF  42  
RKF  N9   N9   N   0  1  Y  N  N  -1.564  -15.292  -2.158  ?  ?  ?  N9   RKF  43  
RKF  C29  C29  C   0  1  Y  N  N  -2.838  -15.546  -2.327  ?  ?  ?  C29  RKF  44  
RKF  C30  C30  C   0  1  Y  N  N  -1.006  -14.546  -3.106  ?  ?  ?  C30  RKF  45  
RKF  C31  C31  C   0  1  Y  N  N  -1.747  -14.112  -4.214  ?  ?  ?  C31  RKF  46  
RKF  N10  N10  N   0  1  Y  N  N  -3.041  -14.411  -4.363  ?  ?  ?  N10  RKF  47  
RKF  C32  C32  C   0  1  Y  N  N  -3.579  -15.136  -3.410  ?  ?  ?  C32  RKF  48  
RKF  C33  C33  C   0  1  Y  N  N  -4.876  -15.474  -3.518  ?  ?  ?  C33  RKF  49  
RKF  C34  C34  C   0  1  Y  N  N  -5.437  -16.237  -2.519  ?  ?  ?  C34  RKF  50  
RKF  C35  C35  C   0  1  Y  N  N  -4.698  -16.660  -1.439  ?  ?  ?  C35  RKF  51  
RKF  N11  N11  N   0  1  Y  N  N  -5.240  -17.419  -0.492  ?  ?  ?  N11  RKF  52  
RKF  C37  C37  C   0  1  Y  N  N  -4.466  -17.783   0.531  ?  ?  ?  C37  RKF  53  
RKF  H1   H1   H   0  1  N  N  N   6.690  -16.033  -4.937  ?  ?  ?  H1   RKF  54  
RKF  H2   H2   H   0  1  N  N  N   4.082  -14.270  -2.524  ?  ?  ?  H2   RKF  55  
RKF  H3   H3   H   0  1  N  N  N   2.839  -12.717  -1.048  ?  ?  ?  H3   RKF  56  
RKF  H4   H4   H   0  1  N  N  N   0.639  -13.360  -0.130  ?  ?  ?  H4   RKF  57  
RKF  H5   H5   H   0  1  N  N  N   4.638  -20.419  -5.910  ?  ?  ?  H5   RKF  58  
RKF  H6   H6   H   0  1  N  N  N   1.116  -20.237  -3.709  ?  ?  ?  H6   RKF  59  
RKF  H7   H7   H   0  1  N  N  N  -1.065  -20.596  -2.589  ?  ?  ?  H7   RKF  60  
RKF  H8   H8   H   0  1  N  N  N  -2.011  -18.819  -1.176  ?  ?  ?  H8   RKF  61  
RKF  H9   H9   H   0  1  N  N  N  -2.518  -17.728   1.461  ?  ?  ?  H9   RKF  62  
RKF  H10  H10  H   0  1  N  N  N   0.417  -18.512   0.587  ?  ?  ?  H10  RKF  63  
RKF  H11  H11  H   0  1  N  N  N   1.091  -18.948   2.917  ?  ?  ?  H11  RKF  64  
RKF  H12  H12  H   0  1  N  N  N  -0.253  -15.166   5.327  ?  ?  ?  H12  RKF  65  
RKF  H13  H13  H   0  1  N  N  N  -1.310  -13.043   4.623  ?  ?  ?  H13  RKF  66  
RKF  H14  H14  H   0  1  N  N  N  -2.785  -11.409   0.525  ?  ?  ?  H14  RKF  67  
RKF  H15  H15  H   0  1  N  N  N  -2.276  -13.175  -1.100  ?  ?  ?  H15  RKF  68  
RKF  H16  H16  H   0  1  N  N  N   0.035  -14.270  -3.021  ?  ?  ?  H16  RKF  69  
RKF  H17  H17  H   0  1  N  N  N  -1.257  -13.517  -4.971  ?  ?  ?  H17  RKF  70  
RKF  H18  H18  H   0  1  N  N  N  -5.463  -15.155  -4.367  ?  ?  ?  H18  RKF  71  
RKF  H19  H19  H   0  1  N  N  N  -6.480  -16.509  -2.585  ?  ?  ?  H19  RKF  72  
RKF  H20  H20  H   0  1  N  N  N  -4.890  -18.394   1.314  ?  ?  ?  H20  RKF  73  
#   #
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
RKF  F2   C17  SING  N  N   1  
RKF  F1   C18  SING  N  N   2  
RKF  C17  C18  DOUB  Y  N   3  
RKF  C17  C16  SING  Y  N   4  
RKF  C18  C14  SING  Y  N   5  
RKF  C16  C15  DOUB  Y  N   6  
RKF  C14  C13  DOUB  Y  N   7  
RKF  C15  C13  SING  Y  N   8  
RKF  C15  N3   SING  Y  N   9  
RKF  C13  N4   SING  Y  N  10  
RKF  N10  C31  DOUB  Y  N  11  
RKF  N10  C32  SING  Y  N  12  
RKF  N3   C6   DOUB  Y  N  13  
RKF  C31  C30  SING  Y  N  14  
RKF  N4   C7   DOUB  Y  N  15  
RKF  C33  C32  DOUB  Y  N  16  
RKF  C33  C34  SING  Y  N  17  
RKF  C6   C7   SING  Y  N  18  
RKF  C6   C5   SING  Y  N  19  
RKF  C32  C29  SING  Y  N  20  
RKF  C7   C8   SING  Y  N  21  
RKF  C30  N9   DOUB  Y  N  22  
RKF  C4   C5   DOUB  Y  N  23  
RKF  C4   C3   SING  Y  N  24  
RKF  C5   C1   SING  Y  N  25  
RKF  C34  C35  DOUB  Y  N  26  
RKF  C3   C2   DOUB  Y  N  27  
RKF  C8   C9   DOUB  Y  N  28  
RKF  C8   C10  SING  Y  N  29  
RKF  C29  N9   SING  Y  N  30  
RKF  C29  C36  DOUB  Y  N  31  
RKF  N9   RU   SING  N  N  32  
RKF  C9   C11  SING  Y  N  33  
RKF  C1   C10  SING  Y  N  34  
RKF  C1   N2   DOUB  Y  N  35  
RKF  C10  N1   DOUB  Y  N  36  
RKF  C2   N2   SING  Y  N  37  
RKF  N2   RU   SING  N  N  38  
RKF  C35  C36  SING  Y  N  39  
RKF  C35  N11  SING  Y  N  40  
RKF  C36  N12  SING  Y  N  41  
RKF  C11  C12  DOUB  Y  N  42  
RKF  N1   C12  SING  Y  N  43  
RKF  N1   RU   SING  N  N  44  
RKF  RU   N12  SING  N  N  45  
RKF  RU   N8   SING  N  N  46  
RKF  RU   N5   SING  N  N  47  
RKF  N11  C37  DOUB  Y  N  48  
RKF  N12  C38  DOUB  Y  N  49  
RKF  C28  N8   DOUB  Y  N  50  
RKF  C28  C27  SING  Y  N  51  
RKF  N8   C26  SING  Y  N  52  
RKF  C37  C38  SING  Y  N  53  
RKF  C27  N7   DOUB  Y  N  54  
RKF  N5   C20  DOUB  Y  N  55  
RKF  N5   C19  SING  Y  N  56  
RKF  C20  C21  SING  Y  N  57  
RKF  C26  C19  DOUB  Y  N  58  
RKF  C26  C25  SING  Y  N  59  
RKF  C19  C22  SING  Y  N  60  
RKF  N7   C25  SING  Y  N  61  
RKF  C25  C24  DOUB  Y  N  62  
RKF  C21  N6   DOUB  Y  N  63  
RKF  C22  N6   SING  Y  N  64  
RKF  C22  C23  DOUB  Y  N  65  
RKF  C24  C23  SING  Y  N  66  
RKF  C14  H1   SING  N  N  67  
RKF  C9   H2   SING  N  N  68  
RKF  C11  H3   SING  N  N  69  
RKF  C12  H4   SING  N  N  70  
RKF  C16  H5   SING  N  N  71  
RKF  C4   H6   SING  N  N  72  
RKF  C3   H7   SING  N  N  73  
RKF  C2   H8   SING  N  N  74  
RKF  C38  H9   SING  N  N  75  
RKF  C20  H10  SING  N  N  76  
RKF  C21  H11  SING  N  N  77  
RKF  C23  H12  SING  N  N  78  
RKF  C24  H13  SING  N  N  79  
RKF  C27  H14  SING  N  N  80  
RKF  C28  H15  SING  N  N  81  
RKF  C30  H16  SING  N  N  82  
RKF  C31  H17  SING  N  N  83  
RKF  C33  H18  SING  N  N  84  
RKF  C34  H19  SING  N  N  85  
RKF  C37  H20  SING  N  N  86  
#   #
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
RKF  InChI             InChI                 1.03   "InChI=1S/C18H8F2N4.2C10H6N4.Ru/c19-11-7-13-14(8-12(11)20)24-18-10-4-2-6-22-16(10)15-9(17(18)23-13)3-1-5-21-15;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h1-8H;2*1-6H;/q;;;+2"  
RKF  InChIKey          InChI                 1.03   DYCZIOAIFCZYGH-UHFFFAOYSA-N  
RKF  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1cc2c3c4c1N=CC=[N]4[Ru+2]56([N]3=CC=N2)([N]7=C8C(=CC=C7)c9c(nc1cc(c(cc1n9)F)F)C1=CC=C[N]5=C18)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]61"  
RKF  SMILES            "OpenEye OEToolkits"  1.7.6  "c1cc2c3c4c1N=CC=[N]4[Ru+2]56([N]3=CC=N2)([N]7=C8C(=CC=C7)c9c(nc1cc(c(cc1n9)F)F)C1=CC=C[N]5=C18)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]61"  
#
_pdbx_chem_comp_identifier.comp_id          RKF
_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       "(11,12-difluorodipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+)"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RKF  "Create component"  2013-11-01  RCSB  
RKF  "Initial release"   2014-10-08  RCSB  
##
