data_9RD
# 
_chem_comp.id                                    9RD 
_chem_comp.name                                  "(cyclohex-1-ene-1,2-diamine)platinum(2+)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N2 Pt" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2017-06-02 
_chem_comp.pdbx_modified_date                    2019-02-08 
_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                        307.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9RD 
_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        5VVZ 
_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 
9RD PT  PT1 PT 2 0 N N N -28.759 -53.057 -8.214 -1.179 0.001  0.043  PT  9RD 1  
9RD N1  N1  N  0 1 N N N -30.408 -52.680 -9.079 0.262  1.522  -0.342 N1  9RD 2  
9RD N2  N2  N  0 1 N N N -29.529 -52.395 -6.506 0.265  -1.543 -0.227 N2  9RD 3  
9RD C1  C1  C  0 1 N N N -31.398 -52.151 -8.137 1.432  0.650  -0.174 C1  9RD 4  
9RD C2  C2  C  0 1 N N N -30.945 -51.933 -6.672 1.433  -0.659 -0.116 C2  9RD 5  
9RD C3  C3  C  0 1 N N N -31.654 -51.168 -5.905 2.716  -1.476 0.098  C3  9RD 6  
9RD C4  C4  C  0 1 N N N -32.613 -50.149 -6.531 3.948  -0.650 -0.237 C4  9RD 7  
9RD C5  C5  C  0 1 N N N -33.426 -50.733 -7.708 3.848  0.669  0.539  C5  9RD 8  
9RD C6  C6  C  0 1 N N N -32.532 -51.405 -8.744 2.721  1.482  -0.080 C6  9RD 9  
9RD H1  H1  H  0 1 N N N -30.251 -52.004 -9.799 0.191  1.885  -1.281 H1  9RD 10 
9RD H2  H2  H  0 1 N N N -32.261 -51.828 -5.268 2.770  -1.793 1.139  H2  9RD 11 
9RD H3  H3  H  0 1 N N N -30.949 -50.601 -5.279 2.691  -2.357 -0.544 H3  9RD 12 
9RD H4  H4  H  0 1 N N N -32.026 -49.295 -6.900 4.847  -1.188 0.063  H4  9RD 13 
9RD H5  H5  H  0 1 N N N -33.314 -49.805 -5.756 3.979  -0.449 -1.308 H5  9RD 14 
9RD H6  H6  H  0 1 N N N -33.982 -49.918 -8.194 3.624  0.466  1.586  H6  9RD 15 
9RD H7  H7  H  0 1 N N N -34.135 -51.477 -7.315 4.786  1.217  0.461  H7  9RD 16 
9RD H8  H8  H  0 1 N N N -32.125 -50.631 -9.411 3.016  1.799  -1.081 H8  9RD 17 
9RD H9  H9  H  0 1 N N N -33.142 -52.109 -9.329 2.535  2.363  0.534  H9  9RD 18 
9RD H10 H10 H  0 1 N N N -29.507 -53.135 -5.834 0.234  -2.226 0.515  H10 9RD 19 
9RD H11 H11 H  0 1 N N N -28.976 -51.630 -6.177 0.197  -1.973 -1.137 H11 9RD 20 
9RD H12 H12 H  0 1 N N N -30.763 -53.523 -9.484 0.233  2.257  0.349  H12 9RD 21 
# 
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 
9RD N1 PT  SING N N 1  
9RD N1 C1  SING N N 2  
9RD C6 C1  SING N N 3  
9RD C6 C5  SING N N 4  
9RD PT N2  SING N N 5  
9RD C1 C2  DOUB N N 6  
9RD C5 C4  SING N N 7  
9RD C2 N2  SING N N 8  
9RD C2 C3  SING N N 9  
9RD C4 C3  SING N N 10 
9RD N1 H1  SING N N 11 
9RD C3 H2  SING N N 12 
9RD C3 H3  SING N N 13 
9RD C4 H4  SING N N 14 
9RD C4 H5  SING N N 15 
9RD C5 H6  SING N N 16 
9RD C5 H7  SING N N 17 
9RD C6 H8  SING N N 18 
9RD C6 H9  SING N N 19 
9RD N2 H10 SING N N 20 
9RD N2 H11 SING N N 21 
9RD N1 H12 SING N N 22 
# 
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 
9RD SMILES           ACDLabs              12.01 "[Pt+2]1[nH+]c2c([nH+]1)CCCC2"                             
9RD InChI            InChI                1.03  "InChI=1S/C6H12N2.Pt/c7-5-3-1-2-4-6(5)8;/h1-4,7-8H2;/q;+4" 
9RD InChIKey         InChI                1.03  VBIULXMWZOJODI-UHFFFAOYSA-N                                
9RD SMILES_CANONICAL CACTVS               3.385 "[Pt++].NC1=C(N)CCCC1"                                     
9RD SMILES           CACTVS               3.385 "[Pt++].NC1=C(N)CCCC1"                                     
9RD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC2=C(C1)[NH2+][Pt+2][NH2+]2"                          
9RD SMILES           "OpenEye OEToolkits" 2.0.6 "C1CCC2=C(C1)[NH2+][Pt+2][NH2+]2"                          
# 
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 
9RD "SYSTEMATIC NAME" ACDLabs 12.01 "(cyclohex-1-ene-1,2-diamine-kappa~2~N,N')platinum(4+)" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9RD "Create component" 2017-06-02 RCSB 
9RD "Initial release"  2019-02-13 RCSB 
# 
