data_I83 # _chem_comp.id I83 _chem_comp.name "bis(chloranyl)-(dimethylamino)-(methylamino)platinum" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H10 Cl2 N2 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "trans-dimethylamine methylamine dichlorido platinum(II)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-09 _chem_comp.pdbx_modified_date 2021-03-01 _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 340.109 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I83 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4QH3 _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 I83 C17 C17 C 0 1 N N N 5.079 2.058 -6.257 2.549 1.296 -1.006 C17 I83 1 I83 N18 N18 N 0 1 N N N 4.452 3.114 -6.041 1.178 1.071 -1.485 N18 I83 2 I83 PT PT PT 0 0 N N N 4.281 4.083 -7.614 0.060 0.001 -0.081 PT I83 3 I83 N21 N21 N 0 1 N N N 4.170 5.101 -9.195 -1.877 -0.291 -0.810 N21 I83 4 I83 C22 C22 C 0 1 N N N 4.876 4.729 -10.139 -2.694 -1.041 0.153 C22 I83 5 I83 C19 C19 C 0 1 N N N 3.457 6.150 -9.222 -2.510 0.990 -1.152 C19 I83 6 I83 H1 H1 H 0 1 N N N 5.176 1.490 -5.320 2.520 1.864 -0.076 H1 I83 7 I83 H2 H2 H 0 1 N N N 4.535 1.453 -6.997 3.034 0.336 -0.830 H2 I83 8 I83 H3 H3 H 0 1 N N N 6.080 2.299 -6.645 3.109 1.854 -1.756 H3 I83 9 I83 H4 H4 H 0 1 N N N 4.948 3.662 -5.367 1.180 0.602 -2.379 H4 I83 10 I83 H5 H5 H 0 1 N N N 5.392 3.796 -9.867 -2.753 -0.487 1.090 H5 I83 11 I83 H6 H6 H 0 1 N N N 4.244 4.554 -11.022 -3.697 -1.179 -0.251 H6 I83 12 I83 H7 H7 H 0 1 N N N 5.620 5.506 -10.369 -2.239 -2.015 0.336 H7 I83 13 I83 H8 H8 H 0 1 N N N 2.927 6.258 -8.264 -1.921 1.493 -1.918 H8 I83 14 I83 H9 H9 H 0 1 N N N 4.101 7.027 -9.386 -3.517 0.809 -1.528 H9 I83 15 I83 H10 H10 H 0 1 N N N 2.725 6.075 -10.040 -2.562 1.618 -0.262 H10 I83 16 I83 CL1 CL1 CL 0 0 N Y N ? ? ? 1.078 -2.092 0.307 CL1 I83 17 I83 CL2 CL2 CL 0 0 N Y N ? ? ? -0.035 1.217 1.940 CL2 I83 18 # # 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 I83 C22 N21 SING N N 1 I83 C19 N21 SING N N 2 I83 N21 PT SING N N 3 I83 PT N18 SING N N 4 I83 C17 N18 SING N N 5 I83 C17 H1 SING N N 6 I83 C17 H2 SING N N 7 I83 C17 H3 SING N N 8 I83 N18 H4 SING N N 9 I83 C22 H5 SING N N 10 I83 C22 H6 SING N N 11 I83 C22 H7 SING N N 12 I83 C19 H8 SING N N 13 I83 C19 H9 SING N N 14 I83 C19 H10 SING N N 15 I83 PT CL1 SING N N 16 I83 PT CL2 SING N N 17 # # 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 I83 SMILES ACDLabs 12.01 "Cl[Pt](Cl)(NC)N(C)C" I83 InChI InChI 1.03 "InChI=1S/C2H6N.CH4N.2ClH.Pt/c1-3-2;1-2;;;/h1-2H3;2H,1H3;2*1H;/q2*-1;;;+4/p-2" I83 InChIKey InChI 1.03 XAGGIHWWXSGPFS-UHFFFAOYSA-L I83 SMILES_CANONICAL CACTVS 3.385 "CN[Pt](Cl)(Cl)N(C)C" I83 SMILES CACTVS 3.385 "CN[Pt](Cl)(Cl)N(C)C" I83 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN[Pt](N(C)C)(Cl)Cl" I83 SMILES "OpenEye OEToolkits" 1.7.6 "CN[Pt](N(C)C)(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 I83 "SYSTEMATIC NAME" ACDLabs 12.01 "platinum(4+) chloride dimethylazanide methylazanide (1:2:1:1)" I83 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "bis(chloranyl)-(dimethylamino)-(methylamino)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 I83 "Create component" 2014-06-09 RCSB I83 "Modify synonyms" 2014-06-19 RCSB I83 "Initial release" 2014-07-30 RCSB I83 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id I83 _pdbx_chem_comp_synonyms.name "trans-dimethylamine methylamine dichlorido platinum(II)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##