data_PT2
# 
_chem_comp.id                                    PT2 
_chem_comp.name                                  "[ethane-1,2-diaminato(2-)-kappa~2~N,N'](1,10-phenanthroline-kappa~2~N~1~,N~10~)platinum(2+)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C14 H14 N4 Pt" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        433.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PT2 
_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        DDB012 
_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 
PT2 PT   PT   PT 0 0 N N N 1.980 18.555 4.419 -0.937 -0.043 -0.002 PT   PT2 1  
PT2 N1   N1   N  1 1 Y N N 1.887 16.808 3.296 0.475  -1.556 0.009  N1   PT2 2  
PT2 C2   C2   C  0 1 Y N N 1.982 16.662 1.994 0.548  -2.834 0.017  C2   PT2 3  
PT2 C3   C3   C  0 1 Y N N 1.893 15.386 1.427 1.776  -3.496 0.017  C3   PT2 4  
PT2 C4   C4   C  0 1 Y N N 1.930 14.225 2.204 2.917  -2.744 0.014  C4   PT2 5  
PT2 C5   C5   C  0 1 Y N N 2.020 13.280 4.436 4.016  -0.572 0.016  C5   PT2 6  
PT2 C6   C6   C  0 1 Y N N 2.132 13.434 5.806 3.977  0.771  0.007  C6   PT2 7  
PT2 C7   C7   C  0 1 Y N N 2.225 15.190 7.788 2.755  2.875  -0.025 C7   PT2 8  
PT2 C8   C8   C  0 1 Y N N 2.225 16.566 8.092 1.573  3.561  -0.036 C8   PT2 9  
PT2 C9   C9   C  0 1 Y N N 2.047 17.518 7.011 0.385  2.829  -0.031 C9   PT2 10 
PT2 N10  N10  N  1 1 Y N N 2.047 17.132 5.748 0.385  1.550  -0.017 N10  PT2 11 
PT2 C11  C11  C  0 1 Y N N 1.949 15.698 4.123 1.566  -0.703 0.003  C11  PT2 12 
PT2 C12  C12  C  0 1 Y N N 1.996 14.386 3.579 2.829  -1.343 0.010  C12  PT2 13 
PT2 C13  C13  C  0 1 Y N N 2.138 14.775 6.371 2.748  1.472  -0.009 C13  PT2 14 
PT2 C14  C14  C  0 1 Y N N 1.980 15.843 5.445 1.523  0.761  -0.009 C14  PT2 15 
PT2 N15  N15  N  0 1 N N N 1.850 20.044 2.998 -2.284 -0.068 1.588  N15  PT2 16 
PT2 C16  C16  C  0 1 N N N 1.517 21.375 3.527 -3.478 0.355  0.722  C16  PT2 17 
PT2 C17  C17  C  0 1 N N N 2.442 21.511 4.635 -3.534 -0.232 -0.694 C17  PT2 18 
PT2 N18  N18  N  0 1 N N N 2.125 20.341 5.538 -2.295 -0.095 -1.577 N18  PT2 19 
PT2 H2   H2   H  0 1 N N N 2.129 17.526 1.362 -0.363 -3.414 0.023  H2   PT2 20 
PT2 H3   H3   H  0 1 N N N 1.793 15.295 0.355 1.824  -4.575 0.021  H3   PT2 21 
PT2 H4   H4   H  0 1 N N N 1.908 13.244 1.752 3.883  -3.226 0.013  H4   PT2 22 
PT2 H5   H5   H  0 1 N N N 1.950 12.286 4.019 4.972  -1.074 0.029  H5   PT2 23 
PT2 H6   H6   H  0 1 N N N 2.214 12.570 6.448 4.903  1.327  0.013  H6   PT2 24 
PT2 H7   H7   H  0 1 N N N 2.287 14.453 8.575 3.692  3.412  -0.029 H7   PT2 25 
PT2 H8   H8   H  0 1 N N N 2.355 16.905 9.109 1.558  4.641  -0.048 H8   PT2 26 
PT2 H9   H9   H  0 1 N N N 1.912 18.564 7.244 -0.558 3.355  -0.038 H9   PT2 27 
PT2 HN15 HN15 H  0 0 N N N 1.133 19.785 2.351 -2.057 0.645  2.265  HN15 PT2 28 
PT2 H116 H116 H  0 0 N N N 1.661 22.163 2.774 -4.392 0.069  1.243  H116 PT2 29 
PT2 H216 H216 H  0 0 N N N 0.463 21.475 3.824 -3.467 1.441  0.638  H216 PT2 30 
PT2 H117 H117 H  0 0 N N N 3.485 21.474 4.288 -3.763 -1.294 -0.605 H117 PT2 31 
PT2 H217 H217 H  0 0 N N N 2.334 22.476 5.151 -4.368 0.238  -1.216 H217 PT2 32 
PT2 HN18 HN18 H  0 0 N N N 1.254 20.510 5.998 -2.303 0.781  -2.077 HN18 PT2 33 
# 
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 
PT2 C3  C2   DOUB N N 1  
PT2 C3  C4   SING N N 2  
PT2 C2  N1   SING Y N 3  
PT2 C4  C12  DOUB N N 4  
PT2 N15 C16  SING Y N 5  
PT2 N15 PT   SING N N 6  
PT2 N1  C11  DOUB Y N 7  
PT2 N1  PT   SING Y N 8  
PT2 C16 C17  SING N N 9  
PT2 C12 C11  SING Y N 10 
PT2 C12 C5   SING N N 11 
PT2 C11 C14  SING Y N 12 
PT2 PT  N18  SING N N 13 
PT2 PT  N10  SING Y N 14 
PT2 C5  C6   DOUB N N 15 
PT2 C17 N18  SING Y N 16 
PT2 C14 N10  DOUB N N 17 
PT2 C14 C13  SING N N 18 
PT2 N10 C9   SING Y N 19 
PT2 C6  C13  SING N N 20 
PT2 C13 C7   DOUB Y N 21 
PT2 C9  C8   DOUB Y N 22 
PT2 C7  C8   SING Y N 23 
PT2 C2  H2   SING Y N 24 
PT2 C3  H3   SING Y N 25 
PT2 C4  H4   SING Y N 26 
PT2 C5  H5   SING Y N 27 
PT2 C6  H6   SING N N 28 
PT2 C7  H7   SING N N 29 
PT2 C8  H8   SING N N 30 
PT2 C9  H9   SING N N 31 
PT2 N15 HN15 SING N N 32 
PT2 C16 H116 SING N N 33 
PT2 C16 H216 SING N N 34 
PT2 C17 H117 SING N N 35 
PT2 C17 H217 SING N N 36 
PT2 N18 HN18 SING N N 37 
# 
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 
PT2 SMILES           ACDLabs              10.04 c2cc[n+]4c3c1[n+](cccc1ccc23)[Pt]45NCCN5                                                                                                                                                                    
PT2 InChI            InChI                1.02b InChI=1/C12H8N2.C2H6N2.Pt/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3-1-2-4;/h1-8H;3-4H,1-2H2;/q;-2;+4/rC14H14N4Pt/c1-3-11-5-6-12-4-2-10-18-14(12)13(11)17(9-1)19(18)15-7-8-16-19/h1-6,9-10,15-16H,7-8H2/q+2 
PT2 InChIKey         InChI                1.02b ZHOUVMJPJJXSDV-ZHUKSKECAB                                                                                                                                                                                   
PT2 SMILES_CANONICAL CACTVS               3.341 C1CN[Pt]2(N1)[n+]3cccc4ccc5ccc[n+]2c5c34                                                                                                                                                                    
PT2 SMILES           CACTVS               3.341 C1CN[Pt]2(N1)[n+]3cccc4ccc5ccc[n+]2c5c34                                                                                                                                                                    
PT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2ccc3ccc[n+]4c3c2[n+](c1)[Pt]45NCCN5                                                                                                                                                                    
PT2 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2ccc3ccc[n+]4c3c2[n+](c1)[Pt]45NCCN5                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           PT2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "[ethane-1,2-diaminato(2-)-kappa~2~N,N'](1,10-phenanthroline-kappa~2~N~1~,N~10~)platinum(2+)" 
# 
