data_F3K
#

_chem_comp.id                                   F3K
_chem_comp.name                                 "Ruthenium (bis-(tetraazaphenanthrene)) (11-bromo-dipyridophenazine)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C38 H21 Br N12 Ru"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   6
_chem_comp.pdbx_initial_date                    2018-05-24
_chem_comp.pdbx_modified_date                   2019-06-14
_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                       826.628
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    F3K
_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       6GLD
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
F3K  C22   C1   C   0  1  Y  N  N  25.497   5.943  13.156  -5.472   2.026  -1.226  C22   F3K   1  
F3K  C17   C2   C   0  1  Y  N  N  20.779   2.660  14.418   0.072   2.939  -2.292  C17   F3K   2  
F3K  C18   C3   C   0  1  Y  N  N  19.473   2.916  14.862   1.359   2.664  -1.873  C18   F3K   3  
F3K  C19   C4   C   0  1  Y  N  N  24.082   4.711  11.114  -3.959   0.119  -2.376  C19   F3K   4  
F3K  C20   C5   C   0  1  Y  N  N  25.445   4.456  11.307  -5.069   0.661  -3.019  C20   F3K   5  
F3K  C21   C6   C   0  1  Y  N  N  24.143   6.190  12.961  -4.337   1.474  -0.589  C21   F3K   6  
F3K  C24   C7   C   0  1  Y  N  N  25.500   7.482  15.054  -5.871   3.460   0.675  C24   F3K   7  
F3K  C11   C8   C   0  1  Y  N  N  17.860   8.551  12.301   0.721  -1.321   3.076  C11   F3K   8  
F3K  C10   C9   C   0  1  Y  N  N  17.100   7.722  13.128   1.891  -0.819   2.539  C10   F3K   9  
F3K  C12   C10  C   0  1  Y  N  N  19.145   8.157  11.933  -0.480  -1.100   2.420  C12   F3K  10  
F3K  C13   C11  C   0  1  Y  N  N  18.924   6.171  13.207   0.542   0.180   0.804  C13   F3K  11  
F3K  C25   C12  C   0  1  Y  N  N  24.135   7.736  14.869  -4.736   2.944   1.347  C25   F3K  12  
F3K  C26   C13  C   0  1  Y  N  N  22.140   8.823  15.472  -3.309   2.856   3.135  C26   F3K  13  
F3K  C28   C14  C   0  1  Y  N  N  23.468   7.093  13.822  -3.960   1.942   0.718  C28   F3K  14  
F3K  C29   C15  C   0  1  Y  N  N  20.503   4.019  10.126  -0.630  -1.418  -2.216  C29   F3K  15  
F3K  C01   C16  C   0  1  Y  N  N  12.930   4.679  16.825   7.649   0.284  -0.077  C01   F3K  16  
F3K  C02   C17  C   0  1  Y  N  N  13.495   3.475  17.273   7.506   1.193  -1.128  C02   F3K  17  
F3K  C03   C18  C   0  1  Y  N  N  14.793   3.117  16.889   6.295   1.719  -1.454  C03   F3K  18  
F3K  C04   C19  C   0  1  Y  N  N  13.670   5.521  15.994   6.581  -0.101   0.676  C04   F3K  19  
F3K  C05   C20  C   0  1  Y  N  N  14.956   5.167  15.609   5.296   0.382   0.371  C05   F3K  20  
F3K  C06   C21  C   0  1  Y  N  N  15.532   3.958  16.058   5.149   1.320  -0.743  C06   F3K  21  
F3K  C07   C22  C   0  1  Y  N  N  16.921   5.649  14.425   3.019   0.412   0.670  C07   F3K  22  
F3K  C08   C23  C   0  1  Y  N  N  17.513   4.431  14.876   2.875   1.306  -0.424  C08   F3K  23  
F3K  C09   C24  C   0  1  Y  N  N  17.635   6.512  13.596   1.809  -0.074   1.364  C09   F3K  24  
F3K  C14   C25  C   0  1  Y  N  N  19.513   4.971  13.639   0.398   1.084  -0.315  C14   F3K  25  
F3K  C15   C26  C   0  1  Y  N  N  18.816   4.093  14.475   1.534   1.702  -0.878  C15   F3K  26  
F3K  C16   C27  C   0  1  Y  N  N  21.419   3.579  13.586  -0.988   2.215  -1.763  C16   F3K  27  
F3K  C23   C28  C   0  1  Y  N  N  26.173   6.589  14.200  -6.222   3.022  -0.556  C23   F3K  28  
F3K  C27   C29  C   0  1  Y  N  N  21.463   8.178  14.427  -2.557   1.867   2.503  C27   F3K  29  
F3K  C30   C30  C   0  1  Y  N  N  20.197   3.536   8.844  -0.351  -2.593  -2.915  C30   F3K  30  
F3K  C31   C31  C   0  1  Y  N  N  20.921   5.583   7.894  -1.755  -3.772  -1.538  C31   F3K  31  
F3K  C32   C32  C   0  1  Y  N  N  21.219   6.053   9.170  -2.031  -2.571  -0.840  C32   F3K  32  
F3K  C33   C33  C   0  1  Y  N  N  21.161   6.435   6.814  -2.384  -4.968  -1.123  C33   F3K  33  
F3K  C34   C34  C   0  1  Y  N  N  21.704   7.727   7.018  -3.248  -4.985  -0.081  C34   F3K  34  
F3K  C35   C35  C   0  1  Y  N  N  21.996   8.183   8.313  -3.559  -3.808   0.637  C35   F3K  35  
F3K  C36   C36  C   0  1  Y  N  N  21.748   7.331   9.381  -2.944  -2.588   0.264  C36   F3K  36  
F3K  C37   C37  C   0  1  Y  N  N  22.784   9.818   9.838  -4.667  -2.677   2.299  C37   F3K  37  
F3K  C38   C38  C   0  1  Y  N  N  22.526   8.950  10.911  -4.047  -1.485   1.926  C38   F3K  38  
F3K  N01   N1   N   0  1  Y  N  N  15.665   5.982  14.804   4.217   0.002   1.054  N01   F3K  39  
F3K  N02   N2   N   0  1  Y  N  N  16.787   3.614  15.678   3.935   1.758  -1.072  N02   F3K  40  
F3K  N03   N3   N   1  1  Y  N  N  19.632   6.973  12.388  -0.532  -0.385   1.307  N03   F3K  41  
F3K  N04   N4   N   1  1  Y  N  N  20.786   4.719  13.230  -0.797   1.306  -0.819  N04   F3K  42  
F3K  N05   N5   N   1  1  Y  N  N  23.469   5.570  11.953  -3.620   0.543  -1.175  N05   F3K  43  
F3K  N06   N6   N   0  1  Y  N  N  26.128   5.071  12.324  -5.801   1.593  -2.444  N06   F3K  44  
F3K  N07   N7   N   0  1  Y  N  N  23.465   8.602  15.681  -4.375   3.373   2.556  N07   F3K  45  
F3K  N08   N8   N   1  1  Y  N  N  22.149   7.319  13.639  -2.900   1.428   1.307  N08   F3K  46  
F3K  N09   N9   N   1  1  Y  N  N  21.005   5.273  10.238  -1.462  -1.441  -1.190  N09   F3K  47  
F3K  N10   N10  N   0  1  Y  N  N  20.402   4.329   7.744  -0.909  -3.735  -2.569  N10   F3K  48  
F3K  N11   N11  N   1  1  Y  N  N  22.030   7.724  10.641  -3.196  -1.471   0.914  N11   F3K  49  
F3K  N12   N12  N   0  1  Y  N  N  22.520   9.418   8.559  -4.415  -3.802   1.661  N12   F3K  50  
F3K  BR1   BR1  BR  0  0  N  N  N  11.163   5.179  17.332   9.360  -0.430   0.307  BR1   F3K  51  
F3K  RU1   RU1  RU  0  0  N  N  N  21.516   6.231  12.000  -2.099   0.021   0.079  RU1   F3K  52  
F3K  H171  H1   H   0  0  N  N  N  21.287   1.756  14.719  -0.111   3.704  -3.030  H171  F3K  53  
F3K  H181  H2   H   0  0  N  N  N  18.973   2.205  15.503   2.202   3.184  -2.295  H181  F3K  54  
F3K  H191  H3   H   0  0  N  N  N  23.536   4.232  10.314  -3.373  -0.646  -2.865  H191  F3K  55  
F3K  H201  H4   H   0  0  N  N  N  25.961   3.771  10.651  -5.338   0.308  -4.006  H201  F3K  56  
F3K  H241  H5   H   0  0  N  N  N  26.036   7.972  15.853  -6.471   4.223   1.155  H241  F3K  57  
F3K  H111  H6   H   0  0  N  N  N  17.456   9.489  11.950   0.740  -1.886   3.995  H111  F3K  58  
F3K  H101  H7   H   0  0  N  N  N  16.098   8.012  13.408   2.839  -0.996   3.017  H101  F3K  59  
F3K  H121  H8   H   0  0  N  N  N  19.747   8.786  11.293  -1.392  -1.519   2.826  H121  F3K  60  
F3K  H261  H9   H   0  0  N  N  N  21.603   9.502  16.118  -3.014   3.204   4.116  H261  F3K  61  
F3K  H291  H10  H   0  0  N  N  N  20.342   3.407  11.001  -0.163  -0.491  -2.513  H291  F3K  62  
F3K  H021  H11  H   0  0  N  N  N  12.926   2.821  17.917   8.380   1.475  -1.702  H021  F3K  63  
F3K  H031  H12  H   0  0  N  N  N  15.222   2.189  17.237   6.213   2.433  -2.260  H031  F3K  64  
F3K  H041  H13  H   0  0  N  N  N  13.241   6.450  15.649   6.721  -0.787   1.498  H041  F3K  65  
F3K  H161  H14  H   0  0  N  N  N  22.418   3.380  13.227  -1.992   2.410  -2.117  H161  F3K  66  
F3K  H231  H15  H   0  0  N  N  N  27.225   6.399  14.351  -7.095   3.443  -1.038  H231  F3K  67  
F3K  H271  H16  H   0  0  N  N  N  20.413   8.364  14.255  -1.686   1.457   2.996  H271  F3K  68  
F3K  H301  H17  H   0  0  N  N  N  19.800   2.539   8.724   0.333  -2.565  -3.752  H301  F3K  69  
F3K  H331  H18  H   0  0  N  N  N  20.930   6.105   5.812  -2.169  -5.891  -1.647  H331  F3K  70  
F3K  H341  H19  H   0  0  N  N  N  21.895   8.367   6.169  -3.710  -5.921   0.207  H341  F3K  71  
F3K  H371  H20  H   0  0  N  N  N  23.191  10.801  10.024  -5.364  -2.679   3.127  H371  F3K  72  
F3K  H381  H21  H   0  0  N  N  N  22.720   9.256  11.928  -4.263  -0.573   2.463  H381  F3K  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
F3K  C33  C34   DOUB  Y  N   1  
F3K  C33  C31   SING  Y  N   2  
F3K  C34  C35   SING  Y  N   3  
F3K  N10  C31   DOUB  Y  N   4  
F3K  N10  C30   SING  Y  N   5  
F3K  C31  C32   SING  Y  N   6  
F3K  C35  N12   DOUB  Y  N   7  
F3K  C35  C36   SING  Y  N   8  
F3K  N12  C37   SING  Y  N   9  
F3K  C30  C29   DOUB  Y  N  10  
F3K  C32  C36   SING  Y  N  11  
F3K  C32  N09   DOUB  Y  N  12  
F3K  C36  N11   DOUB  Y  N  13  
F3K  C37  C38   DOUB  Y  N  14  
F3K  C29  N09   SING  Y  N  15  
F3K  N09  RU1   SING  N  N  16  
F3K  N11  C38   SING  Y  N  17  
F3K  N11  RU1   SING  N  N  18  
F3K  C19  C20   DOUB  Y  N  19  
F3K  C19  N05   SING  Y  N  20  
F3K  C20  N06   SING  Y  N  21  
F3K  C12  C11   DOUB  Y  N  22  
F3K  C12  N03   SING  Y  N  23  
F3K  N05  RU1   SING  N  N  24  
F3K  N05  C21   DOUB  Y  N  25  
F3K  RU1  N03   SING  N  N  26  
F3K  RU1  N04   SING  N  N  27  
F3K  RU1  N08   SING  N  N  28  
F3K  C11  C10   SING  Y  N  29  
F3K  N06  C22   DOUB  Y  N  30  
F3K  N03  C13   DOUB  Y  N  31  
F3K  C21  C22   SING  Y  N  32  
F3K  C21  C28   SING  Y  N  33  
F3K  C10  C09   DOUB  Y  N  34  
F3K  C22  C23   SING  Y  N  35  
F3K  C13  C09   SING  Y  N  36  
F3K  C13  C14   SING  Y  N  37  
F3K  N04  C16   DOUB  Y  N  38  
F3K  N04  C14   SING  Y  N  39  
F3K  C16  C17   SING  Y  N  40  
F3K  C09  C07   SING  Y  N  41  
F3K  N08  C28   DOUB  Y  N  42  
F3K  N08  C27   SING  Y  N  43  
F3K  C14  C15   DOUB  Y  N  44  
F3K  C28  C25   SING  Y  N  45  
F3K  C23  C24   DOUB  Y  N  46  
F3K  C17  C18   DOUB  Y  N  47  
F3K  C07  N01   DOUB  Y  N  48  
F3K  C07  C08   SING  Y  N  49  
F3K  C27  C26   DOUB  Y  N  50  
F3K  C15  C18   SING  Y  N  51  
F3K  C15  C08   SING  Y  N  52  
F3K  N01  C05   SING  Y  N  53  
F3K  C25  C24   SING  Y  N  54  
F3K  C25  N07   DOUB  Y  N  55  
F3K  C08  N02   DOUB  Y  N  56  
F3K  C26  N07   SING  Y  N  57  
F3K  C05  C04   DOUB  Y  N  58  
F3K  C05  C06   SING  Y  N  59  
F3K  N02  C06   SING  Y  N  60  
F3K  C04  C01   SING  Y  N  61  
F3K  C06  C03   DOUB  Y  N  62  
F3K  C01  C02   DOUB  Y  N  63  
F3K  C01  BR1   SING  N  N  64  
F3K  C03  C02   SING  Y  N  65  
F3K  C17  H171  SING  N  N  66  
F3K  C18  H181  SING  N  N  67  
F3K  C19  H191  SING  N  N  68  
F3K  C20  H201  SING  N  N  69  
F3K  C24  H241  SING  N  N  70  
F3K  C11  H111  SING  N  N  71  
F3K  C10  H101  SING  N  N  72  
F3K  C12  H121  SING  N  N  73  
F3K  C26  H261  SING  N  N  74  
F3K  C29  H291  SING  N  N  75  
F3K  C02  H021  SING  N  N  76  
F3K  C03  H031  SING  N  N  77  
F3K  C04  H041  SING  N  N  78  
F3K  C16  H161  SING  N  N  79  
F3K  C23  H231  SING  N  N  80  
F3K  C27  H271  SING  N  N  81  
F3K  C30  H301  SING  N  N  82  
F3K  C33  H331  SING  N  N  83  
F3K  C34  H341  SING  N  N  84  
F3K  C37  H371  SING  N  N  85  
F3K  C38  H381  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
F3K  InChI             InChI                 1.03   "InChI=1S/C18H9BrN4.2C10H6N4.Ru/c19-10-5-6-13-14(9-10)23-18-12-4-2-8-21-16(12)15-11(17(18)22-13)3-1-7-20-15;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h1-9H;2*1-6H;/q;;;+6"  
F3K  InChIKey          InChI                 1.03   GGJUTRYLGSTFEQ-UHFFFAOYSA-N  
F3K  SMILES_CANONICAL  CACTVS                3.385  "Brc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1"  
F3K  SMILES            CACTVS                3.385  "Brc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1"  
F3K  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc2c3c(c4ccc[n+]5c4c2[n+](c1)[Ru]567([n+]8ccnc9c8c1[n+]6ccnc1cc9)[n+]1ccnc2c1c1[n+]7ccnc1cc2)nc1cc(ccc1n3)Br"  
F3K  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc2c3c(c4ccc[n+]5c4c2[n+](c1)[Ru]567([n+]8ccnc9c8c1[n+]6ccnc1cc9)[n+]1ccnc2c1c1[n+]7ccnc1cc2)nc1cc(ccc1n3)Br"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
F3K  "Create component"  2018-05-24  EBI   
F3K  "Initial release"   2019-06-19  RCSB  
##
