data_LN8 # _chem_comp.id LN8 _chem_comp.name Kiteplatin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 Cl2 N2 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2019-08-28 _chem_comp.pdbx_modified_date 2020-03-27 _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 380.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LN8 _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 6R14 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LN8 C10 C1 C 0 1 N N N -2.600 2.278 0.863 2.979 1.126 0.655 C10 LN8 1 LN8 C11 C2 C 0 1 N N N -2.193 3.608 0.199 3.011 0.940 -0.848 C11 LN8 2 LN8 C12 C3 C 0 1 N N N -1.617 4.605 1.211 1.954 0.072 -1.445 C12 LN8 3 LN8 C13 C4 C 0 1 N N N -2.641 4.971 2.294 1.663 -1.178 -0.631 C13 LN8 4 LN8 C15 C6 C 0 1 N N N -3.119 2.443 2.299 1.998 0.325 1.398 C15 LN8 5 LN8 N1 N11 N 1 1 N N N -0.371 4.082 1.796 0.652 0.779 -1.663 N11 LN8 6 LN8 C14 C5 C 0 1 N N N -3.667 3.851 2.554 1.981 -1.103 0.845 C14 LN8 7 LN8 H7 H1 H 0 1 N N N -3.393 1.815 0.257 3.970 0.891 1.045 H7 LN8 8 LN8 H8 H2 H 0 1 N N N -1.721 1.616 0.884 2.780 2.177 0.860 H8 LN8 9 LN8 H9 H3 H 0 1 N N N -1.433 3.403 -0.569 2.938 1.925 -1.310 H9 LN8 10 LN8 H10 H4 H 0 1 N N N -3.080 4.055 -0.273 3.981 0.520 -1.115 H10 LN8 11 LN8 H11 H5 H 0 1 N N N -1.376 5.527 0.662 2.312 -0.264 -2.418 H11 LN8 12 LN8 H13 H6 H 0 1 N N N -2.102 5.178 3.231 0.604 -1.413 -0.738 H13 LN8 13 LN8 H12 H7 H 0 1 N N N -3.181 5.874 1.975 2.233 -2.002 -1.060 H12 LN8 14 LN8 N2 N10 N 1 1 N N N -2.113 2.044 3.305 0.647 0.796 1.644 N10 LN8 15 LN8 H16 H9 H 0 1 N N N -3.970 1.754 2.403 2.430 0.213 2.393 H16 LN8 16 LN8 H15 H13 H 0 1 N N N -3.990 3.913 3.604 1.236 -1.680 1.392 H15 LN8 17 LN8 H14 H14 H 0 1 N N N -4.532 4.012 1.894 2.959 -1.554 1.014 H14 LN8 18 LN8 CL2 CL2 CL 0 0 N Y N ? ? ? -2.645 1.028 -0.004 CL2 LN8 19 LN8 CL1 CL1 CL 0 0 N Y N ? ? ? -0.596 -2.272 0.016 CL1 LN8 20 LN8 PT1 PT1 PT 0 0 N N N ? ? ? -0.482 0.085 0.000 PT1 LN8 21 LN8 H3 H11 H 0 1 N N N -1.610 2.802 3.720 0.293 0.411 2.506 H3 LN8 22 LN8 H4 H12 H 0 1 N N N -2.455 1.438 4.023 0.627 1.804 1.673 H4 LN8 23 LN8 H2 H15 H 0 1 N N N 0.409 4.655 1.545 0.772 1.780 -1.628 H2 LN8 24 LN8 H1 H16 H 0 1 N N N -0.439 4.029 2.792 0.228 0.497 -2.534 H1 LN8 25 # # 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 LN8 C11 C10 SING N N 1 LN8 C11 C12 SING N N 2 LN8 C10 C15 SING N N 3 LN8 C12 N1 SING N N 4 LN8 C12 C13 SING N N 5 LN8 C13 C14 SING N N 6 LN8 C15 C14 SING N N 7 LN8 C10 H7 SING N N 8 LN8 C10 H8 SING N N 9 LN8 C11 H9 SING N N 10 LN8 C11 H10 SING N N 11 LN8 C12 H11 SING N N 12 LN8 C13 H13 SING N N 13 LN8 C13 H12 SING N N 14 LN8 C15 N2 SING N N 15 LN8 C15 H16 SING N N 16 LN8 C14 H15 SING N N 17 LN8 C14 H14 SING N N 18 LN8 N2 PT1 SING N N 19 LN8 N1 PT1 SING N N 20 LN8 CL2 PT1 SING N N 21 LN8 CL1 PT1 SING N N 22 LN8 N2 H3 SING N N 23 LN8 N2 H4 SING N N 24 LN8 N1 H2 SING N N 25 LN8 N1 H1 SING N N 26 # # 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 LN8 InChI InChI 1.03 "InChI=1S/C6H14N2.2ClH.Pt/c7-5-1-2-6(8)4-3-5;;;/h5-6H,1-4,7-8H2;2*1H;/q;;;+4/p-2/t5-,6+;;;" LN8 InChIKey InChI 1.03 CPGREGRXVKABHL-UOXVPMNTSA-L LN8 SMILES_CANONICAL CACTVS 3.385 "NC1CCC(N)CC1.Cl[Pt]Cl" LN8 SMILES CACTVS 3.385 "NC1CCC(N)CC1.Cl[Pt]Cl" LN8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CC2CCC1[NH2+][Pt]([NH2+]2)(Cl)Cl" LN8 SMILES "OpenEye OEToolkits" 2.0.7 "C1CC2CCC1[NH2+][Pt]([NH2+]2)(Cl)Cl" # _pdbx_chem_comp_identifier.comp_id LN8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3,3-bis(chloranyl)-2,4-diazonia-3$l^{4}-platinabicyclo[3.2.2]nonane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LN8 "Create component" 2019-08-28 PDBE LN8 "Initial release" 2020-04-01 RCSB ##