data_YXX
#

_chem_comp.id                                   YXX
_chem_comp.name                                 "chloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrolidine-2,5-dione)ruthenium"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H22 Cl N4 O2 Ru"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-05-27
_chem_comp.pdbx_modified_date                   2014-06-20
_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                       474.927
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YXX
_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       4KP9
_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
YXX  CAL  CAL  C   0  1  Y  N  N  -25.814   3.759  -28.627  ?  ?  ?  CAL  YXX   1  
YXX  CAH  CAH  C   0  1  Y  N  N  -26.183   4.040  -29.968  ?  ?  ?  CAH  YXX   2  
YXX  CAF  CAF  C   0  1  Y  N  N  -26.914   5.158  -30.208  ?  ?  ?  CAF  YXX   3  
YXX  CAJ  CAJ  C   0  1  Y  N  N  -27.300   6.040  -29.109  ?  ?  ?  CAJ  YXX   4  
YXX  NAU  NAU  N   0  1  Y  N  N  -26.923   5.731  -27.832  ?  ?  ?  NAU  YXX   5  
YXX  CBA  CBA  C   0  1  Y  N  N  -26.219   4.667  -27.554  ?  ?  ?  CBA  YXX   6  
YXX  NBF  NBF  N   0  1  N  N  N  -25.847   4.383  -26.168  ?  ?  ?  NBF  YXX   7  
YXX  CBB  CBB  C   0  1  Y  N  N  -25.062   5.354  -25.480  ?  ?  ?  CBB  YXX   8  
YXX  CAM  CAM  C   0  1  Y  N  N  -23.770   5.028  -25.011  ?  ?  ?  CAM  YXX   9  
YXX  CAI  CAI  C   0  1  Y  N  N  -23.008   6.035  -24.320  ?  ?  ?  CAI  YXX  10  
YXX  CAG  CAG  C   0  1  Y  N  N  -23.546   7.335  -24.120  ?  ?  ?  CAG  YXX  11  
YXX  CAK  CAK  C   0  1  Y  N  N  -24.835   7.600  -24.617  ?  ?  ?  CAK  YXX  12  
YXX  NAV  NAV  N   0  1  Y  N  N  -25.548   6.620  -25.274  ?  ?  ?  NAV  YXX  13  
YXX  CAR  CAR  C   0  1  N  N  N  -26.709   3.483  -25.403  ?  ?  ?  CAR  YXX  14  
YXX  CAP  CAP  C   0  1  N  N  N  -26.075   2.547  -24.337  ?  ?  ?  CAP  YXX  15  
YXX  CAN  CAN  C   0  1  N  N  N  -25.811   1.101  -24.679  ?  ?  ?  CAN  YXX  16  
YXX  CAO  CAO  C   0  1  N  N  N  -26.983   0.110  -24.793  ?  ?  ?  CAO  YXX  17  
YXX  CAQ  CAQ  C   0  1  N  N  N  -26.900  -1.148  -23.973  ?  ?  ?  CAQ  YXX  18  
YXX  NBE  NBE  N   0  1  N  N  N  -27.920  -2.206  -24.057  ?  ?  ?  NBE  YXX  19  
YXX  CAZ  CAZ  C   0  1  N  N  N  -28.916  -2.595  -23.082  ?  ?  ?  CAZ  YXX  20  
YXX  OAD  OAD  O   0  1  N  N  N  -28.877  -2.098  -21.994  ?  ?  ?  OAD  YXX  21  
YXX  CAY  CAY  C   0  1  N  N  N  -28.574  -2.828  -25.198  ?  ?  ?  CAY  YXX  22  
YXX  OAC  OAC  O   0  1  N  N  N  -28.149  -2.659  -26.318  ?  ?  ?  OAC  YXX  23  
YXX  CAT  CAT  C   0  1  N  N  N  -29.783  -3.695  -24.939  ?  ?  ?  CAT  YXX  24  
YXX  CBD  CBD  C   0  1  N  N  N  -29.966  -3.624  -23.443  ?  ?  ?  CBD  YXX  25  
YXX  RU   RU   RU  0  0  N  N  N  -27.615   7.273  -25.992  ?  ?  ?  RU   YXX  26  
YXX  CL   CL   CL  0  0  N  N  N  -29.153   7.236  -24.215  ?  ?  ?  CL   YXX  27  
YXX  H1   H1   H   0  1  N  N  N  -25.235   2.876  -28.399  ?  ?  ?  H1   YXX  28  
YXX  H2   H2   H   0  1  N  N  N  -25.891   3.383  -30.774  ?  ?  ?  H2   YXX  29  
YXX  H3   H3   H   0  1  N  N  N  -27.212   5.397  -31.218  ?  ?  ?  H3   YXX  30  
YXX  H4   H4   H   0  1  N  N  N  -27.879   6.930  -29.304  ?  ?  ?  H4   YXX  31  
YXX  H5   H5   H   0  1  N  N  N  -23.361   4.041  -25.168  ?  ?  ?  H5   YXX  32  
YXX  H6   H6   H   0  1  N  N  N  -22.020   5.801  -23.951  ?  ?  ?  H6   YXX  33  
YXX  H7   H7   H   0  1  N  N  N  -22.982   8.097  -23.602  ?  ?  ?  H7   YXX  34  
YXX  H8   H8   H   0  1  N  N  N  -25.270   8.579  -24.483  ?  ?  ?  H8   YXX  35  
YXX  H9   H9   H   0  1  N  N  N  -27.446   4.111  -24.881  ?  ?  ?  H9   YXX  36  
YXX  H10  H10  H   0  1  N  N  N  -27.225   2.839  -26.130  ?  ?  ?  H10  YXX  37  
YXX  H11  H11  H   0  1  N  N  N  -25.108   2.991  -24.056  ?  ?  ?  H11  YXX  38  
YXX  H12  H12  H   0  1  N  N  N  -26.748   2.552  -23.467  ?  ?  ?  H12  YXX  39  
YXX  H13  H13  H   0  1  N  N  N  -25.294   1.094  -25.650  ?  ?  ?  H13  YXX  40  
YXX  H14  H14  H   0  1  N  N  N  -25.138   0.709  -23.902  ?  ?  ?  H14  YXX  41  
YXX  H15  H15  H   0  1  N  N  N  -27.897   0.642  -24.491  ?  ?  ?  H15  YXX  42  
YXX  H16  H16  H   0  1  N  N  N  -25.943  -1.623  -24.234  ?  ?  ?  H16  YXX  43  
YXX  H17  H17  H   0  1  N  N  N  -30.667  -3.300  -25.461  ?  ?  ?  H17  YXX  44  
YXX  H18  H18  H   0  1  N  N  N  -29.599  -4.730  -25.262  ?  ?  ?  H18  YXX  45  
YXX  H19  H19  H   0  1  N  N  N  -29.766  -4.593  -22.963  ?  ?  ?  H19  YXX  46  
YXX  H20  H20  H   0  1  N  N  N  -30.977  -3.284  -23.174  ?  ?  ?  H20  YXX  47  
YXX  H21  H21  H   0  1  N  N  N  -27.063  -0.188  -25.849  ?  ?  ?  H21  YXX  48  
YXX  H22  H22  H   0  1  N  N  N  -26.875  -0.828  -22.921  ?  ?  ?  H22  YXX  49  
#   #
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
YXX  CAL  CAH  DOUB  Y  N   1  
YXX  CAL  CBA  SING  Y  N   2  
YXX  CAH  CAF  SING  Y  N   3  
YXX  CAF  CAJ  DOUB  Y  N   4  
YXX  CAJ  NAU  SING  Y  N   5  
YXX  NAU  CBA  DOUB  Y  N   6  
YXX  CBA  NBF  SING  N  N   7  
YXX  NBF  CBB  SING  N  N   8  
YXX  NBF  CAR  SING  N  N   9  
YXX  CBB  CAM  DOUB  Y  N  10  
YXX  CBB  NAV  SING  Y  N  11  
YXX  CAM  CAI  SING  Y  N  12  
YXX  CAI  CAG  DOUB  Y  N  13  
YXX  CAG  CAK  SING  Y  N  14  
YXX  CAK  NAV  DOUB  Y  N  15  
YXX  NAV  RU   SING  N  N  16  
YXX  CAR  CAP  SING  N  N  17  
YXX  CAP  CAN  SING  N  N  18  
YXX  CAN  CAO  SING  N  N  19  
YXX  CAO  CAQ  SING  N  N  20  
YXX  CAQ  NBE  SING  N  N  21  
YXX  NBE  CAZ  SING  N  N  22  
YXX  NBE  CAY  SING  N  N  23  
YXX  CAZ  OAD  DOUB  N  N  24  
YXX  CAZ  CBD  SING  N  N  25  
YXX  CAY  OAC  DOUB  N  N  26  
YXX  CAY  CAT  SING  N  N  27  
YXX  CAT  CBD  SING  N  N  28  
YXX  RU   CL   SING  N  N  29  
YXX  CAL  H1   SING  N  N  30  
YXX  CAH  H2   SING  N  N  31  
YXX  CAF  H3   SING  N  N  32  
YXX  CAJ  H4   SING  N  N  33  
YXX  CAM  H5   SING  N  N  34  
YXX  CAI  H6   SING  N  N  35  
YXX  CAG  H7   SING  N  N  36  
YXX  CAK  H8   SING  N  N  37  
YXX  CAR  H9   SING  N  N  38  
YXX  CAR  H10  SING  N  N  39  
YXX  CAP  H11  SING  N  N  40  
YXX  CAP  H12  SING  N  N  41  
YXX  CAN  H13  SING  N  N  42  
YXX  CAN  H14  SING  N  N  43  
YXX  CAO  H15  SING  N  N  44  
YXX  CAQ  H16  SING  N  N  45  
YXX  CAT  H17  SING  N  N  46  
YXX  CAT  H18  SING  N  N  47  
YXX  CBD  H19  SING  N  N  48  
YXX  CBD  H20  SING  N  N  49  
YXX  NAU  RU   SING  N  N  50  
YXX  CAO  H21  SING  N  N  51  
YXX  CAQ  H22  SING  N  N  52  
#   #
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
YXX  SMILES            ACDLabs               12.01  "O=C1N(C(=O)CC1)CCCCCN3c2n(cccc2)[Ru](Cl)n4c3cccc4"  
YXX  InChI             InChI                 1.03   "InChI=1S/C19H22N4O2.ClH.Ru/c24-18-10-11-19(25)23(18)15-7-1-6-14-22(16-8-2-4-12-20-16)17-9-3-5-13-21-17;;/h2-5,8-9,12-13H,1,6-7,10-11,14-15H2;1H;/q;;+1/p-1"  
YXX  InChIKey          InChI                 1.03   LYRJXCXFYIQAEL-UHFFFAOYSA-M  
YXX  SMILES_CANONICAL  CACTVS                3.370  "Cl[Ru]|1|n2ccccc2N(CCCCCN3C(=O)CCC3=O)c4ccccn|14"  
YXX  SMILES            CACTVS                3.370  "Cl[Ru]|1|n2ccccc2N(CCCCCN3C(=O)CCC3=O)c4ccccn|14"  
YXX  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C1CC(=O)N(C1=O)CCCCCN2C3=[N](C=CC=C3)[Ru]([N]4=CC=CC=C42)Cl"  
YXX  SMILES            "OpenEye OEToolkits"  1.7.6  "C1CC(=O)N(C1=O)CCCCCN2C3=[N](C=CC=C3)[Ru]([N]4=CC=CC=C42)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          YXX
_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       "chloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrolidine-2,5-dione)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
YXX  "Create component"  2013-05-27  PDBJ  
YXX  "Initial release"   2014-06-25  RCSB  
##
