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 2020-06-17 _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 Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _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 -0.083 2.214 2.698 PT 1PT 1 1PT N1 N1 N 0 1 N N N -1.960 2.680 2.095 -1.960 2.680 2.095 N1 1PT 2 1PT N2 N2 N 0 1 N N N 0.536 3.428 1.201 0.536 3.428 1.201 N2 1PT 3 1PT C1 C1 C 0 1 N N R -1.880 3.903 1.158 -1.880 3.903 1.158 C1 1PT 4 1PT C2 C2 C 0 1 N N R -0.664 3.699 0.272 -0.664 3.699 0.272 C2 1PT 5 1PT C3 C3 C 0 1 N N N -0.445 4.880 -0.628 -0.445 4.880 -0.628 C3 1PT 6 1PT C4 C4 C 0 1 N N N -1.661 5.126 -1.490 -1.661 5.126 -1.490 C4 1PT 7 1PT C5 C5 C 0 1 N N N -2.981 5.347 -0.596 -2.981 5.347 -0.596 C5 1PT 8 1PT C6 C6 C 0 1 N N N -3.114 4.090 0.340 -3.114 4.090 0.340 C6 1PT 9 1PT H11 H11 H 0 1 N N N -2.360 1.905 1.606 -2.360 1.905 1.606 H11 1PT 10 1PT H12 H12 H 0 1 N N N -2.525 2.900 2.890 -2.526 2.900 2.890 H12 1PT 11 1PT H21 H21 H 0 1 N N N 0.871 4.290 1.581 0.871 4.290 1.581 H21 1PT 12 1PT H22 H22 H 0 1 N N N 1.269 2.984 0.686 1.269 2.984 0.686 H22 1PT 13 1PT H1 H1 H 0 1 N N N -1.720 4.800 1.774 -1.720 4.800 1.774 H1 1PT 14 1PT H2 H2 H 0 1 N N N -0.829 2.806 -0.349 -0.828 2.806 -0.349 H2 1PT 15 1PT H31 H31 H 0 1 N N N -0.251 5.772 -0.013 -0.252 5.772 -0.014 H31 1PT 16 1PT H32 H32 H 0 1 N N N 0.423 4.685 -1.275 0.423 4.685 -1.275 H32 1PT 17 1PT H41 H41 H 0 1 N N N -1.490 6.023 -2.103 -1.490 6.023 -2.103 H41 1PT 18 1PT H42 H42 H 0 1 N N N -1.815 4.257 -2.147 -1.815 4.257 -2.147 H42 1PT 19 1PT H51 H51 H 0 1 N N N -2.880 6.260 0.009 -2.880 6.260 0.009 H51 1PT 20 1PT H52 H52 H 0 1 N N N -3.866 5.432 -1.243 -3.866 5.432 -1.243 H52 1PT 21 1PT H61 H61 H 0 1 N N N -3.275 3.195 -0.279 -3.275 3.195 -0.279 H61 1PT 22 1PT H62 H62 H 0 1 N N N -3.974 4.230 1.012 -3.974 4.230 1.012 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 SMILES ACDLabs 12.01 "[Pt+2]1NC2C(N1)CCCC2" 1PT InChI InChI 1.03 "InChI=1S/C6H14N2.Pt/c7-5-3-1-2-4-6(5)8;/h5-6H,1-4,7-8H2;/q;+2/t5-,6-;/m1./s1" 1PT InChIKey InChI 1.03 SGLJYTWMWIAGEU-KGZKBUQUSA-N 1PT SMILES_CANONICAL CACTVS 3.385 "[Pt++]|1|N[C@@H]2CCCC[C@H]2N|1" 1PT SMILES CACTVS 3.385 "[Pt++]|1|N[CH]2CCCC[CH]2N|1" 1PT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CC[C@@H]2[C@@H](C1)[NH2][Pt+2][NH2]2" 1PT SMILES "OpenEye OEToolkits" 1.7.6 "C1CCC2C(C1)[NH2][Pt+2][NH2]2" # _pdbx_chem_comp_identifier.comp_id 1PT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(cyclohexane-1,2-diamine-kappa~2~N,N')platinum(2+)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1PT "Create component" 2003-06-03 RCSB 1PT "Other modification" 2018-04-23 RCSB 1PT "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1PT _pdbx_chem_comp_synonyms.name OXALIPLATIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##