data_U0J
#

_chem_comp.id                                   U0J
_chem_comp.name                                 "{(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H16 Cl2 N2 Ru"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-08
_chem_comp.pdbx_modified_date                   2021-10-01
_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                       444.320
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U0J
_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       6WGO
_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
U0J  C01   C1   C   0  1  N  N  N  14.728  -35.930  -15.362  ?  ?  ?  C01   U0J   1  
U0J  C03   C2   C   0  1  N  N  N  15.059  -36.990  -14.604  ?  ?  ?  C03   U0J   2  
U0J  C05   C3   C   0  1  N  N  N  12.810  -34.331  -15.566  ?  ?  ?  C05   U0J   3  
U0J  C09   C4   C   0  1  N  N  N  13.813  -38.232  -12.732  ?  ?  ?  C09   U0J   4  
U0J  C12   C5   C   0  1  Y  N  N  14.984  -39.152  -12.597  ?  ?  ?  C12   U0J   5  
U0J  C13   C6   C   0  1  Y  N  N  15.188  -40.176  -13.570  ?  ?  ?  C13   U0J   6  
U0J  C14   C7   C   0  1  Y  N  N  14.381  -40.383  -14.731  ?  ?  ?  C14   U0J   7  
U0J  C16   C8   C   0  1  Y  N  N  14.649  -41.351  -15.645  ?  ?  ?  C16   U0J   8  
U0J  C18   C9   C   0  1  Y  N  N  15.732  -42.215  -15.468  ?  ?  ?  C18   U0J   9  
U0J  C20   C10  C   0  1  Y  N  N  16.544  -42.068  -14.398  ?  ?  ?  C20   U0J  10  
U0J  C22   C11  C   0  1  Y  N  N  16.312  -41.069  -13.427  ?  ?  ?  C22   U0J  11  
U0J  C23   C12  C   0  1  Y  N  N  17.178  -40.923  -12.353  ?  ?  ?  C23   U0J  12  
U0J  C25   C13  C   0  1  Y  N  N  16.979  -39.952  -11.390  ?  ?  ?  C25   U0J  13  
U0J  C26   C14  C   0  1  Y  N  N  17.891  -39.848  -10.301  ?  ?  ?  C26   U0J  14  
U0J  C28   C15  C   0  1  Y  N  N  17.732  -38.892   -9.368  ?  ?  ?  C28   U0J  15  
U0J  C30   C16  C   0  1  Y  N  N  16.655  -37.987   -9.431  ?  ?  ?  C30   U0J  16  
U0J  C32   C17  C   0  1  Y  N  N  15.759  -38.034  -10.445  ?  ?  ?  C32   U0J  17  
U0J  C34   C18  C   0  1  Y  N  N  15.883  -38.999  -11.499  ?  ?  ?  C34   U0J  18  
U0J  N35   N1   N   0  1  N  N  N  13.500  -35.484  -14.982  ?  ?  ?  N35   U0J  19  
U0J  N36   N2   N   0  1  N  N  N  14.006  -37.217  -13.751  ?  ?  ?  N36   U0J  20  
U0J  CL37  CL1  CL  0  0  N  N  N  12.313  -35.584  -10.913  ?  ?  ?  CL37  U0J  21  
U0J  CL38  CL2  CL  0  0  N  N  N  11.126  -33.591  -13.012  ?  ?  ?  CL38  U0J  22  
U0J  RU39  RU1  RU  0  0  N  N  N  11.063  -36.026  -12.937  ?  ?  ?  RU39  U0J  23  
U0J  C43   C19  C   0  1  N  N  N  13.095  -36.259  -14.001  ?  ?  ?  C43   U0J  24  
U0J  H1    H1   H   0  1  N  N  N  15.337  -35.502  -16.145  ?  ?  ?  H1    U0J  25  
U0J  H2    H2   H   0  1  N  N  N  15.978  -37.555  -14.656  ?  ?  ?  H2    U0J  26  
U0J  H3    H3   H   0  1  N  N  N  11.837  -34.196  -15.071  ?  ?  ?  H3    U0J  27  
U0J  H4    H4   H   0  1  N  N  N  13.421  -33.428  -15.424  ?  ?  ?  H4    U0J  28  
U0J  H5    H5   H   0  1  N  N  N  12.654  -34.503  -16.641  ?  ?  ?  H5    U0J  29  
U0J  H6    H6   H   0  1  N  N  N  12.927  -38.828  -12.994  ?  ?  ?  H6    U0J  30  
U0J  H7    H7   H   0  1  N  N  N  13.646  -37.732  -11.766  ?  ?  ?  H7    U0J  31  
U0J  H8    H8   H   0  1  N  N  N  13.524  -39.744  -14.888  ?  ?  ?  H8    U0J  32  
U0J  H9    H9   H   0  1  N  N  N  14.019  -41.454  -16.516  ?  ?  ?  H9    U0J  33  
U0J  H10   H10  H   0  1  N  N  N  15.920  -43.000  -16.186  ?  ?  ?  H10   U0J  34  
U0J  H11   H11  H   0  1  N  N  N  17.390  -42.730  -14.283  ?  ?  ?  H11   U0J  35  
U0J  H12   H12  H   0  1  N  N  N  18.028  -41.584  -12.267  ?  ?  ?  H12   U0J  36  
U0J  H13   H13  H   0  1  N  N  N  18.716  -40.541  -10.224  ?  ?  ?  H13   U0J  37  
U0J  H14   H14  H   0  1  N  N  N  18.442  -38.817   -8.558  ?  ?  ?  H14   U0J  38  
U0J  H15   H15  H   0  1  N  N  N  16.542  -37.242   -8.657  ?  ?  ?  H15   U0J  39  
U0J  H16   H16  H   0  1  N  N  N  14.937  -37.333  -10.460  ?  ?  ?  H16   U0J  40  
#   #
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
U0J  C01   C03   DOUB  N  N   1  
U0J  C01   N35   SING  N  N   2  
U0J  C03   N36   SING  N  N   3  
U0J  C05   N35   SING  N  N   4  
U0J  C09   C12   SING  N  N   5  
U0J  C09   N36   SING  N  N   6  
U0J  C12   C13   DOUB  Y  N   7  
U0J  C12   C34   SING  Y  N   8  
U0J  C13   C14   SING  Y  N   9  
U0J  C13   C22   SING  Y  N  10  
U0J  C14   C16   DOUB  Y  N  11  
U0J  C16   C18   SING  Y  N  12  
U0J  C18   C20   DOUB  Y  N  13  
U0J  C20   C22   SING  Y  N  14  
U0J  C22   C23   DOUB  Y  N  15  
U0J  C23   C25   SING  Y  N  16  
U0J  C25   C26   DOUB  Y  N  17  
U0J  C25   C34   SING  Y  N  18  
U0J  C26   C28   SING  Y  N  19  
U0J  C28   C30   DOUB  Y  N  20  
U0J  C30   C32   SING  Y  N  21  
U0J  C32   C34   DOUB  Y  N  22  
U0J  N35   C43   SING  N  N  23  
U0J  N36   C43   SING  N  N  24  
U0J  RU39  C43   SING  N  N  25  
U0J  RU39  CL37  SING  N  N  26  
U0J  RU39  CL38  SING  N  N  27  
U0J  C01   H1    SING  N  N  28  
U0J  C03   H2    SING  N  N  29  
U0J  C05   H3    SING  N  N  30  
U0J  C05   H4    SING  N  N  31  
U0J  C05   H5    SING  N  N  32  
U0J  C09   H6    SING  N  N  33  
U0J  C09   H7    SING  N  N  34  
U0J  C14   H8    SING  N  N  35  
U0J  C16   H9    SING  N  N  36  
U0J  C18   H10   SING  N  N  37  
U0J  C20   H11   SING  N  N  38  
U0J  C23   H12   SING  N  N  39  
U0J  C26   H13   SING  N  N  40  
U0J  C28   H14   SING  N  N  41  
U0J  C30   H15   SING  N  N  42  
U0J  C32   H16   SING  N  N  43  
#   #
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
U0J  SMILES            ACDLabs               12.01  "C4=CN(Cc2c1ccccc1cc3ccccc23)C(N4C)[Ru](Cl)Cl"  
U0J  InChI             InChI                 1.03   "InChI=1S/C19H17N2.2ClH.Ru/c1-20-10-11-21(14-20)13-19-17-8-4-2-6-15(17)12-16-7-3-5-9-18(16)19;;;/h2-12,14H,13H2,1H3;2*1H;/q;;;+2/p-2"  
U0J  InChIKey          InChI                 1.03   KISMSSNGIFBOOC-UHFFFAOYSA-L  
U0J  SMILES_CANONICAL  CACTVS                3.385  "CN1CN(Cc2c3ccccc3cc4ccccc24)C=C1.Cl[Ru]Cl"  
U0J  SMILES            CACTVS                3.385  "CN1CN(Cc2c3ccccc3cc4ccccc24)C=C1.Cl[Ru]Cl"  
U0J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1C=CN([C]1[Ru](Cl)Cl)Cc2c3ccccc3cc4c2cccc4"  
U0J  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1C=CN([C]1[Ru](Cl)Cl)Cc2c3ccccc3cc4c2cccc4"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
U0J  "SYSTEMATIC NAME"  ACDLabs               12.01  "{(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium"  
U0J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[1-(anthracen-9-ylmethyl)-3-methyl-imidazol-2-yl]-bis(chloranyl)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
U0J  "Create component"  2020-04-08  RCSB  
U0J  "Initial release"   2021-10-06  RCSB  
##
