data_TDJ # _chem_comp.id TDJ _chem_comp.name "[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H13 N2 O6 Ru S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-19 _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 534.483 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TDJ _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 6VNU _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 TDJ C1 C1 C 0 1 N N N 5.281 -1.447 -12.901 5.281 -1.447 -12.901 C1 TDJ 1 TDJ C11 C2 C 0 1 N N N 14.814 5.118 -9.953 14.814 5.118 -9.953 C11 TDJ 2 TDJ C12 C3 C 0 1 N N N 14.618 4.332 -11.069 14.618 4.332 -11.069 C12 TDJ 3 TDJ C13 C4 C 0 1 N N N 13.693 3.347 -10.752 13.693 3.347 -10.752 C13 TDJ 4 TDJ C14 C5 C 0 1 N N N 13.305 3.535 -9.453 13.305 3.535 -9.453 C14 TDJ 5 TDJ C15 C6 C 0 1 N N N 13.990 4.610 -8.948 13.990 4.610 -8.948 C15 TDJ 6 TDJ C16 C7 C 0 1 N N N 11.877 7.339 -10.376 11.877 7.339 -10.376 C16 TDJ 7 TDJ C17 C8 C 0 1 N N N 11.035 6.419 -9.743 11.035 6.419 -9.743 C17 TDJ 8 TDJ C18 C9 C 0 1 N N N 10.539 5.529 -10.690 10.539 5.529 -10.690 C18 TDJ 9 TDJ C20 C10 C 0 1 N N N 11.900 7.028 -11.736 11.900 7.028 -11.736 C20 TDJ 10 TDJ C31 C11 C 0 1 N N R 5.368 2.392 -14.181 5.368 2.392 -14.181 C31 TDJ 11 TDJ C34 C12 C 0 1 N N R 5.072 0.962 -14.459 5.072 0.962 -14.459 C34 TDJ 12 TDJ O67 O1 O 0 1 N N N 3.698 3.729 -13.554 3.698 3.729 -13.554 O67 TDJ 13 TDJ C32 C13 C 0 1 N N N 4.298 3.270 -14.572 4.298 3.270 -14.572 C32 TDJ 14 TDJ S49 S1 S 0 1 N N N 6.204 -0.306 -13.903 6.204 -0.306 -13.903 S49 TDJ 15 TDJ C50 C14 C 0 1 N N N 4.103 -0.774 -12.187 4.103 -0.774 -12.187 C50 TDJ 16 TDJ C52 C15 C 0 1 N N N 3.814 -1.236 -10.787 3.814 -1.236 -10.787 C52 TDJ 17 TDJ C51 C16 C 0 1 N N N 3.327 0.152 -12.801 3.327 0.152 -12.801 C51 TDJ 18 TDJ C63 C17 C 0 1 N N N 1.906 0.352 -12.403 1.906 0.352 -12.403 C63 TDJ 19 TDJ O65 O2 O 0 1 N N N 1.592 0.738 -11.274 1.592 0.738 -11.274 O65 TDJ 20 TDJ O64 O3 O 0 1 N N N 1.000 0.138 -13.232 1.000 0.138 -13.232 O64 TDJ 21 TDJ N33 N1 N 0 1 N N N 3.733 0.895 -13.847 3.733 0.895 -13.847 N33 TDJ 22 TDJ N30 N2 N 0 1 N N N 6.159 2.796 -13.062 6.159 2.796 -13.062 N30 TDJ 23 TDJ C27 C18 C 0 1 N N N 7.479 2.732 -12.931 7.479 2.732 -12.931 C27 TDJ 24 TDJ O29 O4 O 0 1 N N N 8.261 2.311 -13.756 8.261 2.311 -13.756 O29 TDJ 25 TDJ C26 C19 C 0 1 N N N 7.929 3.271 -11.603 7.929 3.271 -11.603 C26 TDJ 26 TDJ C25 C20 C 0 1 N N N 9.430 3.415 -11.556 9.430 3.415 -11.556 C25 TDJ 27 TDJ C24 C21 C 0 1 N N N 9.652 4.365 -10.407 9.652 4.365 -10.407 C24 TDJ 28 TDJ O28 O5 O 0 1 N N N 9.144 4.209 -9.304 9.144 4.209 -9.304 O28 TDJ 29 TDJ RU RU1 RU 0 0 N N N 12.707 5.308 -10.616 12.707 5.308 -10.616 RU TDJ 30 TDJ C19 C22 C 0 1 N N N 11.080 5.929 -11.934 11.080 5.929 -11.934 C19 TDJ 31 TDJ O1 O6 O 0 1 N Y N 3.669 3.199 -15.759 3.669 3.199 -15.759 O1 TDJ 32 TDJ H1 H1 H 0 1 N N N 4.892 -2.249 -13.545 4.892 -2.249 -13.545 H1 TDJ 33 TDJ H2 H2 H 0 1 N N N 5.954 -1.878 -12.145 5.954 -1.878 -12.145 H2 TDJ 34 TDJ H11 H11 H 0 1 N N N 6.080 2.591 -14.996 6.080 2.591 -14.996 H11 TDJ 35 TDJ H12 H12 H 0 1 N N N 4.979 0.821 -15.546 4.979 0.821 -15.546 H12 TDJ 36 TDJ H14 H14 H 0 1 N N N 2.972 -0.829 -10.247 2.972 -0.829 -10.247 H14 TDJ 37 TDJ H15 H15 H 0 1 N N N 4.448 -1.975 -10.321 4.448 -1.975 -10.321 H15 TDJ 38 TDJ H17 H17 H 0 1 N N N 0.157 0.319 -12.834 0.157 0.319 -12.834 H17 TDJ 39 TDJ H18 H18 H 0 1 N N N 5.658 3.173 -12.283 5.658 3.173 -12.283 H18 TDJ 40 TDJ H19 H19 H 0 1 N N N 7.468 4.257 -11.440 7.468 4.256 -11.440 H19 TDJ 41 TDJ H20 H20 H 0 1 N N N 7.609 2.581 -10.808 7.609 2.581 -10.808 H20 TDJ 42 TDJ H21 H21 H 0 1 N N N 9.913 2.445 -11.364 9.913 2.445 -11.365 H21 TDJ 43 TDJ H22 H22 H 0 1 N N N 9.815 3.837 -12.496 9.815 3.837 -12.496 H22 TDJ 44 TDJ H24 H24 H 0 1 N N N 2.783 3.531 -15.669 2.783 3.530 -15.669 H24 TDJ 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 TDJ C1 S49 SING N N 1 TDJ C1 C50 SING N N 2 TDJ C11 C12 SING N N 3 TDJ C11 C15 SING N N 4 TDJ C11 RU SING N N 5 TDJ C12 C13 SING N N 6 TDJ C12 RU SING N N 7 TDJ C13 C14 SING N N 8 TDJ C13 RU SING N N 9 TDJ C14 C15 SING N N 10 TDJ C14 RU SING N N 11 TDJ C15 RU SING N N 12 TDJ C16 C17 SING N N 13 TDJ C16 C20 SING N N 14 TDJ C16 RU SING N N 15 TDJ C17 C18 SING N N 16 TDJ C17 RU SING N N 17 TDJ C18 C24 SING N N 18 TDJ C18 RU SING N N 19 TDJ C18 C19 SING N N 20 TDJ C20 RU SING N N 21 TDJ C20 C19 SING N N 22 TDJ C31 C34 SING N N 23 TDJ C31 C32 SING N N 24 TDJ C31 N30 SING N N 25 TDJ C34 S49 SING N N 26 TDJ C34 N33 SING N N 27 TDJ O67 C32 DOUB N N 28 TDJ C50 C52 DOUB N N 29 TDJ C50 C51 SING N N 30 TDJ C51 C63 SING N N 31 TDJ C51 N33 DOUB N N 32 TDJ C63 O65 DOUB N N 33 TDJ C63 O64 SING N N 34 TDJ N30 C27 SING N N 35 TDJ C27 O29 DOUB N N 36 TDJ C27 C26 SING N N 37 TDJ C26 C25 SING N N 38 TDJ C25 C24 SING N N 39 TDJ C24 O28 DOUB N N 40 TDJ RU C19 SING N N 41 TDJ C32 O1 SING N N 42 TDJ C1 H1 SING N N 43 TDJ C1 H2 SING N N 44 TDJ C31 H11 SING N N 45 TDJ C34 H12 SING N N 46 TDJ C52 H14 SING N N 47 TDJ C52 H15 SING N N 48 TDJ O64 H17 SING N N 49 TDJ N30 H18 SING N N 50 TDJ C26 H19 SING N N 51 TDJ C26 H20 SING N N 52 TDJ C25 H21 SING N N 53 TDJ C25 H22 SING N N 54 TDJ O1 H24 SING N N 55 # # 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 TDJ SMILES ACDLabs 12.01 "C/%12SC(C(C(=O)O)NC(=O)CCC(C9%10C8C7C%11[Ru]6432789(C1C5C4C3C12)C%10%11)=O)N=C(C\%12=C)C(=O)O" TDJ InChI InChI 1.03 "InChI=1S/C17H17N2O6S.C5H5.Ru/c1-9-8-26-15(19-13(9)16(22)23)14(17(24)25)18-12(21)7-6-11(20)10-4-2-3-5-10;1-2-4-5-3-1;/h2-5,14-15H,1,6-8H2,(H,18,21)(H,22,23)(H,24,25);1-5H;/t14-,15+;;/m0../s1" TDJ InChIKey InChI 1.03 NNOXJZPSFXUGDA-FZMMWMHASA-N TDJ SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H](NC(=O)CCC(=O)C1([Ru])CCCC1)[C@H]2SCC(=C)C(=N2)C(O)=O.C3CCCC3" TDJ SMILES CACTVS 3.385 "OC(=O)[CH](NC(=O)CCC(=O)C1([Ru])CCCC1)[CH]2SCC(=C)C(=N2)C(O)=O.C3CCCC3" TDJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C]12" TDJ SMILES "OpenEye OEToolkits" 2.0.7 "C=C1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C]12" # _pdbx_chem_comp_identifier.comp_id TDJ _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 "[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TDJ "Create component" 2020-03-19 RCSB TDJ "Modify coordinates" 2020-03-25 RCSB TDJ "Initial release" 2020-04-01 RCSB ##