data_D0X # _chem_comp.id D0X _chem_comp.name "[Ru(eta(6)-p-cymene)Cl-2(pta)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 Cl2 N3 P Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-04 _chem_comp.pdbx_modified_date 2019-10-25 _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 459.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D0X _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 6IQ4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 D0X C1 C1 C 0 1 N N N 140.048 48.993 40.746 ? ? ? C1 D0X 1 D0X C2 C2 C 0 1 N N N 138.684 48.460 40.408 ? ? ? C2 D0X 2 D0X C3 C3 C 0 1 N N N 137.930 49.114 39.366 ? ? ? C3 D0X 3 D0X C4 C4 C 0 1 N N N 136.663 48.582 38.985 ? ? ? C4 D0X 4 D0X C5 C5 C 0 1 N N N 136.186 47.362 39.582 ? ? ? C5 D0X 5 D0X C6 C6 C 0 1 N N N 134.840 46.788 39.200 ? ? ? C6 D0X 6 D0X C7 C7 C 0 1 N N N 133.801 46.894 40.330 ? ? ? C7 D0X 7 D0X N1 N1 N 0 1 N N N 137.010 47.484 34.236 ? ? ? N1 D0X 8 D0X C9 C8 C 0 1 N N N 136.953 46.702 40.618 ? ? ? C9 D0X 9 D0X N2 N2 N 0 1 N N N 139.410 46.904 34.144 ? ? ? N2 D0X 10 D0X C10 C9 C 0 1 N N N 138.228 47.219 41.012 ? ? ? C10 D0X 11 D0X C16 C10 C 0 1 N N N 136.788 47.220 35.676 ? ? ? C16 D0X 12 D0X C17 C11 C 0 1 N N N 137.361 48.905 34.029 ? ? ? C17 D0X 13 D0X C18 C12 C 0 1 N N N 138.728 49.219 36.059 ? ? ? C18 D0X 14 D0X N3 N3 N 0 1 N N N 138.701 49.241 34.574 ? ? ? N3 D0X 15 D0X P1 P1 P 0 1 N N N 138.384 47.478 36.552 ? ? ? P1 D0X 16 D0X RU RU1 RU 0 0 N N N 138.247 46.941 38.836 ? ? ? RU D0X 17 D0X C20 C13 C 0 1 N N N 139.570 46.477 35.550 ? ? ? C20 D0X 18 D0X C21 C14 C 0 1 N N N 139.730 48.345 33.987 ? ? ? C21 D0X 19 D0X C19 C15 C 0 1 N N N 138.047 46.598 33.648 ? ? ? C19 D0X 20 D0X H1 H1 H 0 1 N N N 140.488 48.390 41.554 ? ? ? H1 D0X 21 D0X H2 H2 H 0 1 N N N 140.693 48.941 39.856 ? ? ? H2 D0X 22 D0X H3 H3 H 0 1 N N N 139.962 50.039 41.075 ? ? ? H3 D0X 23 D0X H6 H6 H 0 1 N N N 135.123 45.757 39.459 ? ? ? H6 D0X 24 D0X H8 H8 H 0 1 N N N 132.847 46.462 39.993 ? ? ? H8 D0X 25 D0X H9 H9 H 0 1 N N N 134.161 46.344 41.212 ? ? ? H9 D0X 26 D0X H10 H10 H 0 1 N N N 133.652 47.952 40.593 ? ? ? H10 D0X 27 D0X H15 H15 H 0 1 N N N 136.029 47.912 36.070 ? ? ? H15 D0X 28 D0X H16 H16 H 0 1 N N N 136.447 46.184 35.818 ? ? ? H16 D0X 29 D0X H17 H17 H 0 1 N N N 137.355 49.117 32.950 ? ? ? H17 D0X 30 D0X H18 H18 H 0 1 N N N 136.608 49.532 34.530 ? ? ? H18 D0X 31 D0X H19 H19 H 0 1 N N N 139.716 49.532 36.427 ? ? ? H19 D0X 32 D0X H20 H20 H 0 1 N N N 137.956 49.890 36.465 ? ? ? H20 D0X 33 D0X H22 H22 H 0 1 N N N 139.339 45.406 35.649 ? ? ? H22 D0X 34 D0X H23 H23 H 0 1 N N N 140.601 46.662 35.887 ? ? ? H23 D0X 35 D0X H24 H24 H 0 1 N N N 140.692 48.545 34.482 ? ? ? H24 D0X 36 D0X H25 H25 H 0 1 N N N 139.817 48.569 32.914 ? ? ? H25 D0X 37 D0X H26 H26 H 0 1 N N N 137.805 45.556 33.904 ? ? ? H26 D0X 38 D0X H27 H27 H 0 1 N N N 138.035 46.720 32.555 ? ? ? H27 D0X 39 D0X CL1 CL1 CL 0 0 N N N ? ? ? ? ? ? CL1 D0X 40 D0X CL2 CL2 CL 0 0 N N N ? ? ? ? ? ? CL2 D0X 41 D0X C8 C16 C 0 1 N N N ? ? ? ? ? ? C8 D0X 42 D0X H4 H4 H 0 1 N N N ? ? ? ? ? ? H4 D0X 43 D0X H5 H5 H 0 1 N N N ? ? ? ? ? ? H5 D0X 44 D0X H7 H7 H 0 1 N N N ? ? ? ? ? ? H7 D0X 45 # # 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 D0X C1 C2 SING N N 1 D0X C2 C3 SING N N 2 D0X C2 C10 DOUB N N 3 D0X C2 RU SING N N 4 D0X C3 C4 DOUB N N 5 D0X C3 RU SING N N 6 D0X C4 C5 SING N N 7 D0X C4 RU SING N N 8 D0X C5 C6 SING N N 9 D0X C5 C9 DOUB N N 10 D0X C5 RU SING N N 11 D0X C6 C7 SING N N 12 D0X N1 C16 SING N N 13 D0X N1 C17 SING N N 14 D0X N1 C19 SING N N 15 D0X C9 C10 SING N N 16 D0X C9 RU SING N N 17 D0X N2 C20 SING N N 18 D0X N2 C21 SING N N 19 D0X N2 C19 SING N N 20 D0X C10 RU SING N N 21 D0X C16 P1 SING N N 22 D0X C17 N3 SING N N 23 D0X C18 N3 SING N N 24 D0X C18 P1 SING N N 25 D0X N3 C21 SING N N 26 D0X P1 RU SING N N 27 D0X P1 C20 SING N N 28 D0X C1 H1 SING N N 29 D0X C1 H2 SING N N 30 D0X C1 H3 SING N N 31 D0X C6 H6 SING N N 32 D0X C7 H8 SING N N 33 D0X C7 H9 SING N N 34 D0X C7 H10 SING N N 35 D0X C16 H15 SING N N 36 D0X C16 H16 SING N N 37 D0X C17 H17 SING N N 38 D0X C17 H18 SING N N 39 D0X C18 H19 SING N N 40 D0X C18 H20 SING N N 41 D0X C20 H22 SING N N 42 D0X C20 H23 SING N N 43 D0X C21 H24 SING N N 44 D0X C21 H25 SING N N 45 D0X C19 H26 SING N N 46 D0X C19 H27 SING N N 47 D0X RU CL1 SING N N 48 D0X RU CL2 SING N N 49 D0X C6 C8 SING N N 50 D0X C8 H4 SING N N 51 D0X C8 H5 SING N N 52 D0X C8 H7 SING N N 53 # # 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 D0X InChI InChI 1.03 "InChI=1S/C10H10.C6H12N3P.2ClH.Ru/c1-8(2)10-6-4-9(3)5-7-10;1-7-2-9-3-8(1)5-10(4-7)6-9;;;/h8H,1-3H3;1-6H2;2*1H;/q;;;;+1/p-1" D0X InChIKey InChI 1.03 HCFRVYRXZWDWIV-UHFFFAOYSA-M D0X SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=CC=C(C)C=C1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4" D0X SMILES CACTVS 3.385 "CC(C)C1=CC=C(C)C=C1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4" D0X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C12=C3[Ru]1456(C2=C4C5(=C63)C)([P]78CN9CN(C7)CN(C9)C8)(Cl)Cl" D0X SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C12=C3[Ru]1456(C2=C4C5(=C63)C)([P]78CN9CN(C7)CN(C9)C8)(Cl)Cl" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D0X "Create component" 2019-06-04 PDBJ D0X "Initial release" 2019-10-30 RCSB ##