data_J9H
#

_chem_comp.id                                   J9H
_chem_comp.name                                 "pentacoordinate Pt(II) compound"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H18 N3 Pt"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2019-02-12
_chem_comp.pdbx_modified_date                   2019-02-22
_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                       459.423
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J9H
_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       6QE9
_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
J9H  C9A  C1   C   0  1  N  N  N  43.119  11.505  65.194  ?  ?  ?  C9A  J9H   1  
J9H  C9   C2   C   0  1  Y  N  N  43.539  12.047  63.857  ?  ?  ?  C9   J9H   2  
J9H  C8   C3   C   0  1  Y  N  N  44.096  13.319  63.756  ?  ?  ?  C8   J9H   3  
J9H  C7   C4   C   0  1  Y  N  N  44.489  13.820  62.519  ?  ?  ?  C7   J9H   4  
J9H  N10  N1   N   1  1  Y  N  N  43.374  11.283  62.759  ?  ?  ?  N10  J9H   5  
J9H  C10  C5   C   0  1  Y  N  N  43.763  11.761  61.512  ?  ?  ?  C10  J9H   6  
J9H  C6A  C6   C   0  1  Y  N  N  44.319  13.032  61.391  ?  ?  ?  C6A  J9H   7  
J9H  C1A  C7   C   0  1  Y  N  N  43.586  10.956  60.387  ?  ?  ?  C1A  J9H   8  
J9H  C4A  C8   C   0  1  Y  N  N  43.974  11.445  59.145  ?  ?  ?  C4A  J9H   9  
J9H  C5   C9   C   0  1  Y  N  N  44.529  12.711  59.023  ?  ?  ?  C5   J9H  10  
J9H  C6   C10  C   0  1  Y  N  N  44.704  13.506  60.148  ?  ?  ?  C6   J9H  11  
J9H  N1   N2   N   0  1  N  N  N  43.035   9.713  60.512  ?  ?  ?  N1   J9H  12  
J9H  C2   C11  C   0  1  N  N  N  42.867   8.934  59.411  ?  ?  ?  C2   J9H  13  
J9H  C2A  C12  C   0  1  N  N  N  42.270   7.556  59.513  ?  ?  ?  C2A  J9H  14  
J9H  C3   C13  C   0  1  N  N  N  43.244   9.398  58.160  ?  ?  ?  C3   J9H  15  
J9H  C4   C14  C   0  1  N  N  N  43.802  10.660  58.022  ?  ?  ?  C4   J9H  16  
J9H  PT   PT1  PT  0  0  N  N  N  42.261   9.550  61.979  ?  ?  ?  PT   J9H  17  
J9H  CP   C15  C   0  1  N  N  N  44.939   8.085  62.232  ?  ?  ?  CP   J9H  18  
J9H  C21  C16  C   0  1  N  N  N  39.439  10.816  61.751  ?  ?  ?  C21  J9H  19  
J9H  C22  C17  C   0  1  N  N  N  40.025  10.410  60.434  ?  ?  ?  C22  J9H  20  
J9H  H1   H1   H   0  1  N  N  N  43.963  10.971  65.655  ?  ?  ?  H1   J9H  21  
J9H  H2   H2   H   0  1  N  N  N  42.810  12.336  65.846  ?  ?  ?  H2   J9H  22  
J9H  H3   H3   H   0  1  N  N  N  42.276  10.811  65.060  ?  ?  ?  H3   J9H  23  
J9H  H4   H4   H   0  1  N  N  N  44.224  13.921  64.644  ?  ?  ?  H4   J9H  24  
J9H  H5   H5   H   0  1  N  N  N  44.920  14.807  62.439  ?  ?  ?  H5   J9H  25  
J9H  H6   H6   H   0  1  N  N  N  44.825  13.079  58.052  ?  ?  ?  H6   J9H  26  
J9H  H7   H7   H   0  1  N  N  N  45.139  14.490  60.054  ?  ?  ?  H7   J9H  27  
J9H  H8   H8   H   0  1  N  N  N  42.026   7.338  60.563  ?  ?  ?  H8   J9H  28  
J9H  H9   H9   H   0  1  N  N  N  41.354   7.508  58.906  ?  ?  ?  H9   J9H  29  
J9H  H10  H10  H   0  1  N  N  N  42.994   6.815  59.144  ?  ?  ?  H10  J9H  30  
J9H  H11  H11  H   0  1  N  N  N  43.103   8.774  57.290  ?  ?  ?  H11  J9H  31  
J9H  H12  H12  H   0  1  N  N  N  44.795  10.525  57.569  ?  ?  ?  H12  J9H  32  
J9H  H13  H13  H   0  1  N  N  N  43.157  11.223  57.331  ?  ?  ?  H13  J9H  33  
J9H  H14  H14  H   0  1  N  N  N  45.029   7.655  63.241  ?  ?  ?  H14  J9H  34  
J9H  H15  H15  H   0  1  N  N  N  44.988   7.279  61.485  ?  ?  ?  H15  J9H  35  
J9H  H16  H16  H   0  1  N  N  N  45.762   8.794  62.061  ?  ?  ?  H16  J9H  36  
J9H  N2   N3   N   0  1  N  Y  N       ?       ?       ?  ?  ?  ?  N2   J9H  37  
J9H  H17  H17  H   0  1  N  N  N       ?       ?       ?  ?  ?  ?  H17  J9H  38  
J9H  H18  H18  H   0  1  N  N  N       ?       ?       ?  ?  ?  ?  H18  J9H  39  
#   #
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
J9H  C4   C3   SING  N  N   1  
J9H  C4   C4A  SING  N  N   2  
J9H  C3   C2   DOUB  N  N   3  
J9H  C5   C4A  DOUB  Y  N   4  
J9H  C5   C6   SING  Y  N   5  
J9H  C4A  C1A  SING  Y  N   6  
J9H  C2   C2A  SING  N  N   7  
J9H  C2   N1   SING  N  N   8  
J9H  C6   C6A  DOUB  Y  N   9  
J9H  C1A  N1   SING  N  N  10  
J9H  C1A  C10  DOUB  Y  N  11  
J9H  C22  C21  DOUB  N  N  12  
J9H  N1   PT   SING  N  N  13  
J9H  C6A  C10  SING  Y  N  14  
J9H  C6A  C7   SING  Y  N  15  
J9H  C10  N10  SING  Y  N  16  
J9H  PT   N10  SING  N  N  17  
J9H  C7   C8   DOUB  Y  N  18  
J9H  N10  C9   DOUB  Y  N  19  
J9H  C8   C9   SING  Y  N  20  
J9H  C9   C9A  SING  N  N  21  
J9H  PT   C22  SING  N  N  22  
J9H  C9A  H1   SING  N  N  23  
J9H  C9A  H2   SING  N  N  24  
J9H  C9A  H3   SING  N  N  25  
J9H  C8   H4   SING  N  N  26  
J9H  C7   H5   SING  N  N  27  
J9H  C5   H6   SING  N  N  28  
J9H  C6   H7   SING  N  N  29  
J9H  C2A  H8   SING  N  N  30  
J9H  C2A  H9   SING  N  N  31  
J9H  C2A  H10  SING  N  N  32  
J9H  C3   H11  SING  N  N  33  
J9H  C4   H12  SING  N  N  34  
J9H  C4   H13  SING  N  N  35  
J9H  CP   H14  SING  N  N  36  
J9H  CP   H15  SING  N  N  37  
J9H  CP   H16  SING  N  N  38  
J9H  C21  PT   SING  N  N  39  
J9H  CP   PT   SING  N  N  40  
J9H  PT   N2   SING  N  N  41  
J9H  N2   H17  SING  N  N  42  
J9H  N2   H18  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
J9H  InChI             InChI                 1.03   "InChI=1S/C14H13N2.C2H2.CH3.H2N.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-2;;;/h3-5,7-8H,6H2,1-2H3;1-2H;1H3;1H2;/q-1;;;-1;+3"  
J9H  InChIKey          InChI                 1.03   LXADSRPTCIXTGZ-UHFFFAOYSA-N  
J9H  SMILES_CANONICAL  CACTVS                3.385  "CC1=CCc2ccc3ccc(C)[n+]4c3c2N1[Pt]4(C)N.C=C"  
J9H  SMILES            CACTVS                3.385  "CC1=CCc2ccc3ccc(C)[n+]4c3c2N1[Pt]4(C)N.C=C"  
J9H  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc2ccc3c4c2[n+]1[Pt]5(N4C(=CC3)C)([C]=[C]5)(C)N"  
J9H  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc2ccc3c4c2[n+]1[Pt]5(N4C(=CC3)C)([C]=[C]5)(C)N"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
J9H  "Create component"  2019-02-12  RCSB  
J9H  "Initial release"   2019-02-27  RCSB  
##
