data_BPT
# 
_chem_comp.id                                    BPT 
_chem_comp.name                                  "BIS(TRANS-PLATINUM ETHYLENEDIAMINE DIAMINE CHLORO)COMPLEX" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H24 Cl2 N6 Pt2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1,1/T,T 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        617.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BPT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1AU6 
_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 
BPT PT1  PT1  PT 0 0 N N N -9.023  -5.704 -13.730 ? ? ? PT1  BPT 1  
BPT CL1  CL1  CL 0 0 N N N -7.784  -6.848 -14.781 ? ? ? CL1  BPT 2  
BPT N1   N1   N  0 1 N N N -10.255 -4.534 -12.682 ? ? ? N1   BPT 3  
BPT C1   C1   C  0 1 N N N -10.559 -3.317 -13.422 ? ? ? C1   BPT 4  
BPT C2   C2   C  0 1 N N N -11.193 -2.320 -12.372 ? ? ? C2   BPT 5  
BPT C3   C3   C  0 1 N N N -11.799 -0.931 -12.921 ? ? ? C3   BPT 6  
BPT C4   C4   C  0 1 N N N -10.805 0.222  -13.356 ? ? ? C4   BPT 7  
BPT N2   N2   N  0 1 N N N -11.640 1.383  -13.627 ? ? ? N2   BPT 8  
BPT PT2  PT2  PT 0 0 N N N -10.614 2.767  -14.638 ? ? ? PT2  BPT 9  
BPT N3   N3   N  0 1 N N N -7.598  -4.304 -13.629 ? ? ? N3   BPT 10 
BPT N4   N4   N  0 1 N N N -10.460 -7.110 -13.837 ? ? ? N4   BPT 11 
BPT N5   N5   N  0 1 N N N -10.431 1.507  -16.183 ? ? ? N5   BPT 12 
BPT N6   N6   N  0 1 N N N -10.797 4.030  -13.083 ? ? ? N6   BPT 13 
BPT CL2  CL2  CL 0 0 N N N -9.585  4.124  -15.661 ? ? ? CL2  BPT 14 
BPT HN11 1HN1 H  0 0 N N N -9.790  -4.338 -11.772 ? ? ? HN11 BPT 15 
BPT HN12 2HN1 H  0 0 N N N -11.145 -5.033 -12.485 ? ? ? HN12 BPT 16 
BPT HC11 1HC1 H  0 0 N N N -11.273 -3.694 -14.179 ? ? ? HC11 BPT 17 
BPT HC12 2HC1 H  0 0 N N N -9.668  -2.942 -13.960 ? ? ? HC12 BPT 18 
BPT HC21 1HC2 H  0 0 N N N -12.023 -2.889 -11.915 ? ? ? HC21 BPT 19 
BPT HC22 2HC2 H  0 0 N N N -10.437 -2.179 -11.548 ? ? ? HC22 BPT 20 
BPT HC31 1HC3 H  0 0 N N N -12.387 -0.492 -12.097 ? ? ? HC31 BPT 21 
BPT HC32 2HC3 H  0 0 N N N -12.531 -1.077 -13.767 ? ? ? HC32 BPT 22 
BPT HC41 1HC4 H  0 0 N N N -10.163 0.605  -12.539 ? ? ? HC41 BPT 23 
BPT HC42 2HC4 H  0 0 N N N -10.149 -0.013 -14.214 ? ? ? HC42 BPT 24 
BPT HN21 1HN2 H  0 0 N N N -12.477 1.144  -14.200 ? ? ? HN21 BPT 25 
BPT HN22 2HN2 H  0 0 N N N -11.974 1.772  -12.723 ? ? ? HN22 BPT 26 
BPT HN31 1HN3 H  0 0 N N N -7.486  -3.913 -14.586 ? ? ? HN31 BPT 27 
BPT HN32 2HN3 H  0 0 N N N -6.691  -4.706 -13.323 ? ? ? HN32 BPT 28 
BPT HN33 3HN3 H  0 0 N N N -7.818  -3.537 -12.956 ? ? ? HN33 BPT 29 
BPT HN41 1HN4 H  0 0 N N N -11.084 -6.889 -14.646 ? ? ? HN41 BPT 30 
BPT HN42 2HN4 H  0 0 N N N -10.997 -7.134 -12.947 ? ? ? HN42 BPT 31 
BPT HN43 3HN4 H  0 0 N N N -10.033 -8.051 -13.973 ? ? ? HN43 BPT 32 
BPT HN51 1HN5 H  0 0 N N N -9.432  1.227  -16.230 ? ? ? HN51 BPT 33 
BPT HN52 2HN5 H  0 0 N N N -10.695 1.963  -17.079 ? ? ? HN52 BPT 34 
BPT HN53 3HN5 H  0 0 N N N -11.035 0.660  -16.102 ? ? ? HN53 BPT 35 
BPT HN61 1HN6 H  0 0 N N N -10.031 3.831  -12.401 ? ? ? HN61 BPT 36 
BPT HN62 2HN6 H  0 0 N N N -11.731 3.913  -12.642 ? ? ? HN62 BPT 37 
BPT HN63 3HN6 H  0 0 N N N -10.726 5.016  -13.412 ? ? ? HN63 BPT 38 
# 
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 
BPT PT1 CL1  SING N N 1  
BPT PT1 N1   SING N N 2  
BPT PT1 N3   SING N N 3  
BPT PT1 N4   SING N N 4  
BPT N1  C1   SING N N 5  
BPT N1  HN11 SING N N 6  
BPT N1  HN12 SING N N 7  
BPT C1  C2   SING N N 8  
BPT C1  HC11 SING N N 9  
BPT C1  HC12 SING N N 10 
BPT C2  C3   SING N N 11 
BPT C2  HC21 SING N N 12 
BPT C2  HC22 SING N N 13 
BPT C3  C4   SING N N 14 
BPT C3  HC31 SING N N 15 
BPT C3  HC32 SING N N 16 
BPT C4  N2   SING N N 17 
BPT C4  HC41 SING N N 18 
BPT C4  HC42 SING N N 19 
BPT N2  PT2  SING N N 20 
BPT N2  HN21 SING N N 21 
BPT N2  HN22 SING N N 22 
BPT PT2 N5   SING N N 23 
BPT PT2 N6   SING N N 24 
BPT PT2 CL2  SING N N 25 
BPT N3  HN31 SING N N 26 
BPT N3  HN32 SING N N 27 
BPT N3  HN33 SING N N 28 
BPT N4  HN41 SING N N 29 
BPT N4  HN42 SING N N 30 
BPT N4  HN43 SING N N 31 
BPT N5  HN51 SING N N 32 
BPT N5  HN52 SING N N 33 
BPT N5  HN53 SING N N 34 
BPT N6  HN61 SING N N 35 
BPT N6  HN62 SING N N 36 
BPT N6  HN63 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 
BPT InChI            InChI                1.02b InChI=1/C4H12N2.2ClH.4H3N.2Pt/c5-3-1-2-4-6;;;;;;;;/h1-6H2;2*1H;4*1H3;;/q;;;;;;;2*+1/p-2/fC4H12N2.2Cl.4H3N.2Pt/h;2*1h;;;;;;/q;2*-1;;;;;2m/rC4H24Cl2N6Pt2/c5-13(7,8)11-3-1-2-4-12-14(6,9)10/h1-4,11-12H2,7-10H3 
BPT InChIKey         InChI                1.02b IVVNZXXPAYQGSH-OTKIDRQGCW                                                                                                                                                                                     
BPT SMILES_CANONICAL CACTVS               3.341 N|[Pt](|N)(|NCCCCN|[Pt](|N)(|N)Cl)Cl                                                                                                                                                                          
BPT SMILES           CACTVS               3.341 N|[Pt](|N)(|NCCCCN|[Pt](|N)(|N)Cl)Cl                                                                                                                                                                          
BPT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC[NH2][Pt]([NH3])([NH3])Cl)C[NH2][Pt]([NH3])([NH3])Cl                                                                                                                                                      
BPT SMILES           "OpenEye OEToolkits" 1.5.0 C(CC[NH2][Pt]([NH3])([NH3])Cl)C[NH2][Pt]([NH3])([NH3])Cl                                                                                                                                                      
# 
