data_1PT
# 
_chem_comp.id                                    1PT 
_chem_comp.name                                  CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II) 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 N2 Pt" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         OXALIPLATIN 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2003-06-03 
_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                        309.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1PT 
_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        1PG9 
_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 
1PT PT  PT  PT 2 0 N N N -0.083 2.214 2.698  ? ? ? PT  1PT 1  
1PT N1  N1  N  0 1 N N N -1.960 2.680 2.095  ? ? ? N1  1PT 2  
1PT N2  N2  N  0 1 N N N 0.536  3.428 1.201  ? ? ? N2  1PT 3  
1PT C1  C1  C  0 1 N N R -1.880 3.903 1.158  ? ? ? C1  1PT 4  
1PT C2  C2  C  0 1 N N R -0.664 3.699 0.272  ? ? ? C2  1PT 5  
1PT C3  C3  C  0 1 N N N -0.445 4.880 -0.628 ? ? ? C3  1PT 6  
1PT C4  C4  C  0 1 N N N -1.661 5.126 -1.490 ? ? ? C4  1PT 7  
1PT C5  C5  C  0 1 N N N -2.981 5.347 -0.596 ? ? ? C5  1PT 8  
1PT C6  C6  C  0 1 N N N -3.114 4.090 0.340  ? ? ? C6  1PT 9  
1PT H11 1H1 H  0 1 N N N -2.379 1.929 1.564  ? ? ? H11 1PT 10 
1PT H12 2H1 H  0 1 N N N -2.542 2.948 2.877  ? ? ? H12 1PT 11 
1PT H21 1H2 H  0 1 N N N 0.843  4.324 1.553  ? ? ? H21 1PT 12 
1PT H22 2H2 H  0 1 N N N 1.248  2.985 0.637  ? ? ? H22 1PT 13 
1PT H1  H1  H  0 1 N N N -1.735 4.800 1.760  ? ? ? H1  1PT 14 
1PT H2  H2  H  0 1 N N N -0.827 2.819 -0.352 ? ? ? H2  1PT 15 
1PT H31 1H3 H  0 1 N N N 0.416  4.689 -1.269 ? ? ? H31 1PT 16 
1PT H32 2H3 H  0 1 N N N -0.250 5.764 -0.020 ? ? ? H32 1PT 17 
1PT H41 1H4 H  0 1 N N N -1.492 6.014 -2.100 ? ? ? H41 1PT 18 
1PT H42 2H4 H  0 1 N N N -1.813 4.268 -2.145 ? ? ? H42 1PT 19 
1PT H51 1H5 H  0 1 N N N -3.857 5.425 -1.240 ? ? ? H51 1PT 20 
1PT H52 2H5 H  0 1 N N N -2.877 6.250 0.005  ? ? ? H52 1PT 21 
1PT H61 1H6 H  0 1 N N N -3.277 3.203 -0.272 ? ? ? H61 1PT 22 
1PT H62 2H6 H  0 1 N N N -3.966 4.228 1.005  ? ? ? H62 1PT 23 
# 
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 
1PT PT N1  SING N N 1  
1PT PT N2  SING N N 2  
1PT N1 C1  SING N N 3  
1PT N1 H11 SING N N 4  
1PT N1 H12 SING N N 5  
1PT N2 C2  SING N N 6  
1PT N2 H21 SING N N 7  
1PT N2 H22 SING N N 8  
1PT C1 C2  SING N N 9  
1PT C1 C6  SING N N 10 
1PT C1 H1  SING N N 11 
1PT C2 C3  SING N N 12 
1PT C2 H2  SING N N 13 
1PT C3 C4  SING N N 14 
1PT C3 H31 SING N N 15 
1PT C3 H32 SING N N 16 
1PT C4 C5  SING N N 17 
1PT C4 H41 SING N N 18 
1PT C4 H42 SING N N 19 
1PT C5 C6  SING N N 20 
1PT C5 H51 SING N N 21 
1PT C5 H52 SING N N 22 
1PT C6 H61 SING N N 23 
1PT C6 H62 SING N N 24 
# 
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 
1PT InChI            InChI                1.02b InChI=1/C6H14N2.Pt/c7-5-3-1-2-4-6(5)8;/h5-6H,1-4,7-8H2;/q;+2/t5-,6-;/m1./s1/rC6H14N2Pt/c1-2-4-6-5(3-1)7-9-8-6/h5-6H,1-4,7-8H2/q+2/t5-,6-/m1/s1 
1PT InChIKey         InChI                1.02b SGLJYTWMWIAGEU-NHVQHECABN                                                                                                                      
1PT SMILES_CANONICAL CACTVS               3.341 [Pt++]|1|N[C@@H]2CCCC[C@H]2N|1                                                                                                                 
1PT SMILES           CACTVS               3.341 [Pt++]|1|N[CH]2CCCC[CH]2N|1                                                                                                                    
1PT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CC[C@@H]2[C@@H](C1)[NH2][Pt+2][NH2]2                                                                                                         
1PT SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC2C(C1)[NH2][Pt+2][NH2]2                                                                                                                   
# 
