data_D0X
#

_chem_comp.id                                   D0X
_chem_comp.name                                 "[Ru(eta(6)-p-cymene)Cl-2(pta)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H22 Cl2 N3 P Ru"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-04
_chem_comp.pdbx_modified_date                   2019-10-25
_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                       459.316
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    D0X
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  Y
_chem_comp.pdbx_model_coordinates_db_code       6IQ4
_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
D0X  C1   C1   C   0  1  N  N  N  140.048  48.993  40.746  ?  ?  ?  C1   D0X   1  
D0X  C2   C2   C   0  1  N  N  N  138.684  48.460  40.408  ?  ?  ?  C2   D0X   2  
D0X  C3   C3   C   0  1  N  N  N  137.930  49.114  39.366  ?  ?  ?  C3   D0X   3  
D0X  C4   C4   C   0  1  N  N  N  136.663  48.582  38.985  ?  ?  ?  C4   D0X   4  
D0X  C5   C5   C   0  1  N  N  N  136.186  47.362  39.582  ?  ?  ?  C5   D0X   5  
D0X  C6   C6   C   0  1  N  N  N  134.840  46.788  39.200  ?  ?  ?  C6   D0X   6  
D0X  C7   C7   C   0  1  N  N  N  133.801  46.894  40.330  ?  ?  ?  C7   D0X   7  
D0X  N1   N1   N   0  1  N  N  N  137.010  47.484  34.236  ?  ?  ?  N1   D0X   8  
D0X  C9   C8   C   0  1  N  N  N  136.953  46.702  40.618  ?  ?  ?  C9   D0X   9  
D0X  N2   N2   N   0  1  N  N  N  139.410  46.904  34.144  ?  ?  ?  N2   D0X  10  
D0X  C10  C9   C   0  1  N  N  N  138.228  47.219  41.012  ?  ?  ?  C10  D0X  11  
D0X  C16  C10  C   0  1  N  N  N  136.788  47.220  35.676  ?  ?  ?  C16  D0X  12  
D0X  C17  C11  C   0  1  N  N  N  137.361  48.905  34.029  ?  ?  ?  C17  D0X  13  
D0X  C18  C12  C   0  1  N  N  N  138.728  49.219  36.059  ?  ?  ?  C18  D0X  14  
D0X  N3   N3   N   0  1  N  N  N  138.701  49.241  34.574  ?  ?  ?  N3   D0X  15  
D0X  P1   P1   P   0  1  N  N  N  138.384  47.478  36.552  ?  ?  ?  P1   D0X  16  
D0X  RU   RU1  RU  0  0  N  N  N  138.247  46.941  38.836  ?  ?  ?  RU   D0X  17  
D0X  C20  C13  C   0  1  N  N  N  139.570  46.477  35.550  ?  ?  ?  C20  D0X  18  
D0X  C21  C14  C   0  1  N  N  N  139.730  48.345  33.987  ?  ?  ?  C21  D0X  19  
D0X  C19  C15  C   0  1  N  N  N  138.047  46.598  33.648  ?  ?  ?  C19  D0X  20  
D0X  H1   H1   H   0  1  N  N  N  140.488  48.390  41.554  ?  ?  ?  H1   D0X  21  
D0X  H2   H2   H   0  1  N  N  N  140.693  48.941  39.856  ?  ?  ?  H2   D0X  22  
D0X  H3   H3   H   0  1  N  N  N  139.962  50.039  41.075  ?  ?  ?  H3   D0X  23  
D0X  H6   H6   H   0  1  N  N  N  135.123  45.757  39.459  ?  ?  ?  H6   D0X  24  
D0X  H8   H8   H   0  1  N  N  N  132.847  46.462  39.993  ?  ?  ?  H8   D0X  25  
D0X  H9   H9   H   0  1  N  N  N  134.161  46.344  41.212  ?  ?  ?  H9   D0X  26  
D0X  H10  H10  H   0  1  N  N  N  133.652  47.952  40.593  ?  ?  ?  H10  D0X  27  
D0X  H15  H15  H   0  1  N  N  N  136.029  47.912  36.070  ?  ?  ?  H15  D0X  28  
D0X  H16  H16  H   0  1  N  N  N  136.447  46.184  35.818  ?  ?  ?  H16  D0X  29  
D0X  H17  H17  H   0  1  N  N  N  137.355  49.117  32.950  ?  ?  ?  H17  D0X  30  
D0X  H18  H18  H   0  1  N  N  N  136.608  49.532  34.530  ?  ?  ?  H18  D0X  31  
D0X  H19  H19  H   0  1  N  N  N  139.716  49.532  36.427  ?  ?  ?  H19  D0X  32  
D0X  H20  H20  H   0  1  N  N  N  137.956  49.890  36.465  ?  ?  ?  H20  D0X  33  
D0X  H22  H22  H   0  1  N  N  N  139.339  45.406  35.649  ?  ?  ?  H22  D0X  34  
D0X  H23  H23  H   0  1  N  N  N  140.601  46.662  35.887  ?  ?  ?  H23  D0X  35  
D0X  H24  H24  H   0  1  N  N  N  140.692  48.545  34.482  ?  ?  ?  H24  D0X  36  
D0X  H25  H25  H   0  1  N  N  N  139.817  48.569  32.914  ?  ?  ?  H25  D0X  37  
D0X  H26  H26  H   0  1  N  N  N  137.805  45.556  33.904  ?  ?  ?  H26  D0X  38  
D0X  H27  H27  H   0  1  N  N  N  138.035  46.720  32.555  ?  ?  ?  H27  D0X  39  
D0X  CL1  CL1  CL  0  0  N  N  N        ?       ?       ?  ?  ?  ?  CL1  D0X  40  
D0X  CL2  CL2  CL  0  0  N  N  N        ?       ?       ?  ?  ?  ?  CL2  D0X  41  
D0X  C8   C16  C   0  1  N  N  N        ?       ?       ?  ?  ?  ?  C8   D0X  42  
D0X  H4   H4   H   0  1  N  N  N        ?       ?       ?  ?  ?  ?  H4   D0X  43  
D0X  H5   H5   H   0  1  N  N  N        ?       ?       ?  ?  ?  ?  H5   D0X  44  
D0X  H7   H7   H   0  1  N  N  N        ?       ?       ?  ?  ?  ?  H7   D0X  45  
#   #
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
D0X  C1   C2   SING  N  N   1  
D0X  C2   C3   SING  N  N   2  
D0X  C2   C10  DOUB  N  N   3  
D0X  C2   RU   SING  N  N   4  
D0X  C3   C4   DOUB  N  N   5  
D0X  C3   RU   SING  N  N   6  
D0X  C4   C5   SING  N  N   7  
D0X  C4   RU   SING  N  N   8  
D0X  C5   C6   SING  N  N   9  
D0X  C5   C9   DOUB  N  N  10  
D0X  C5   RU   SING  N  N  11  
D0X  C6   C7   SING  N  N  12  
D0X  N1   C16  SING  N  N  13  
D0X  N1   C17  SING  N  N  14  
D0X  N1   C19  SING  N  N  15  
D0X  C9   C10  SING  N  N  16  
D0X  C9   RU   SING  N  N  17  
D0X  N2   C20  SING  N  N  18  
D0X  N2   C21  SING  N  N  19  
D0X  N2   C19  SING  N  N  20  
D0X  C10  RU   SING  N  N  21  
D0X  C16  P1   SING  N  N  22  
D0X  C17  N3   SING  N  N  23  
D0X  C18  N3   SING  N  N  24  
D0X  C18  P1   SING  N  N  25  
D0X  N3   C21  SING  N  N  26  
D0X  P1   RU   SING  N  N  27  
D0X  P1   C20  SING  N  N  28  
D0X  C1   H1   SING  N  N  29  
D0X  C1   H2   SING  N  N  30  
D0X  C1   H3   SING  N  N  31  
D0X  C6   H6   SING  N  N  32  
D0X  C7   H8   SING  N  N  33  
D0X  C7   H9   SING  N  N  34  
D0X  C7   H10  SING  N  N  35  
D0X  C16  H15  SING  N  N  36  
D0X  C16  H16  SING  N  N  37  
D0X  C17  H17  SING  N  N  38  
D0X  C17  H18  SING  N  N  39  
D0X  C18  H19  SING  N  N  40  
D0X  C18  H20  SING  N  N  41  
D0X  C20  H22  SING  N  N  42  
D0X  C20  H23  SING  N  N  43  
D0X  C21  H24  SING  N  N  44  
D0X  C21  H25  SING  N  N  45  
D0X  C19  H26  SING  N  N  46  
D0X  C19  H27  SING  N  N  47  
D0X  RU   CL1  SING  N  N  48  
D0X  RU   CL2  SING  N  N  49  
D0X  C6   C8   SING  N  N  50  
D0X  C8   H4   SING  N  N  51  
D0X  C8   H5   SING  N  N  52  
D0X  C8   H7   SING  N  N  53  
#   #
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
D0X  InChI             InChI                 1.03   "InChI=1S/C10H10.C6H12N3P.2ClH.Ru/c1-8(2)10-6-4-9(3)5-7-10;1-7-2-9-3-8(1)5-10(4-7)6-9;;;/h8H,1-3H3;1-6H2;2*1H;/q;;;;+1/p-1"  
D0X  InChIKey          InChI                 1.03   HCFRVYRXZWDWIV-UHFFFAOYSA-M  
D0X  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C1=CC=C(C)C=C1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4"  
D0X  SMILES            CACTVS                3.385  "CC(C)C1=CC=C(C)C=C1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4"  
D0X  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)C12=C3[Ru]1456(C2=C4C5(=C63)C)([P]78CN9CN(C7)CN(C9)C8)(Cl)Cl"  
D0X  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)C12=C3[Ru]1456(C2=C4C5(=C63)C)([P]78CN9CN(C7)CN(C9)C8)(Cl)Cl"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
D0X  "Create component"  2019-06-04  PDBJ  
D0X  "Initial release"   2019-10-30  RCSB  
##
