data_CPT
#

_chem_comp.id                                   CPT
_chem_comp.name                                 Cisplatin
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAD
_chem_comp.formula                              "Cl2 H6 N2 Pt"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "diammine(dichloro)platinum"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       300.045
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CPT
_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  Y
_chem_comp.pdbx_model_coordinates_db_code       1A2E
_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
CPT  PT1  PT1  PT  0  0  N  N  N   9.157  7.362  35.129  ?  ?  ?  PT1  CPT   1  
CPT  N1   N1   N   0  1  N  Y  N   9.603  6.346  33.453  ?  ?  ?  N1   CPT   2  
CPT  N2   N2   N   0  1  N  Y  N   7.233  7.331  34.594  ?  ?  ?  N2   CPT   3  
CPT  H11  H11  H   0  1  N  Y  N  10.589  6.184  33.413  ?  ?  ?  H11  CPT   4  
CPT  H12  H12  H   0  1  N  Y  N   9.121  5.470  33.456  ?  ?  ?  H12  CPT   5  
CPT  H21  H21  H   0  1  N  Y  N   6.686  7.802  35.286  ?  ?  ?  H21  CPT   6  
CPT  H22  H22  H   0  1  N  Y  N   7.125  7.792  33.713  ?  ?  ?  H22  CPT   7  
CPT  CL2  CL2  CL  0  0  N  Y  N   9.080  7.948  36.213  ?  ?  ?  CL2  CPT   8  
CPT  CL1  CL1  CL  0  0  N  Y  N  10.583  7.390  35.485  ?  ?  ?  CL1  CPT   9  
CPT  H13  H13  H   0  1  N  Y  N   9.321  6.879  32.655  ?  ?  ?  H13  CPT  10  
CPT  H23  H23  H   0  1  N  Y  N   6.925  6.383  34.514  ?  ?  ?  H23  CPT  11  
#   #
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
CPT  PT1  N1   SING  N  N   1  
CPT  PT1  N2   SING  N  N   2  
CPT  N1   H11  SING  N  N   3  
CPT  N1   H12  SING  N  N   4  
CPT  N1   H13  SING  N  N   5  
CPT  N2   H21  SING  N  N   6  
CPT  N2   H22  SING  N  N   7  
CPT  N2   H23  SING  N  N   8  
CPT  CL2  PT1  SING  N  N   9  
CPT  CL1  PT1  SING  N  N  10  
#   #
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
CPT  SMILES            ACDLabs               12.01  "[Pt](N)(N)(Cl)Cl"  
CPT  InChI             InChI                 1.03   "InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2"  
CPT  InChIKey          InChI                 1.03   LXZZYRPGZAFOLE-UHFFFAOYSA-L  
CPT  SMILES_CANONICAL  CACTVS                3.385  "N|[Pt](|N)(Cl)Cl"  
CPT  SMILES            CACTVS                3.385  "N|[Pt](|N)(Cl)Cl"  
CPT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "[NH3][Pt]([NH3])(Cl)Cl"  
CPT  SMILES            "OpenEye OEToolkits"  1.7.6  "[NH3][Pt]([NH3])(Cl)Cl"  
#   #
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
CPT  "SYSTEMATIC NAME"  ACDLabs               12.01  "diammine(dichloro)platinum"  
CPT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "bis(chloranyl)-bis($l^{4}-azanyl)platinum"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CPT  "Create component"          1999-07-08  RCSB  
CPT  "Modify leaving atom flag"  2014-05-22  RCSB  
CPT  "Other modification"        2015-07-08  RCSB  
CPT  "Modify synonyms"           2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CPT
_pdbx_chem_comp_synonyms.name        "diammine(dichloro)platinum"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
