data_JSE # _chem_comp.id JSE _chem_comp.name "{(1,2,3,4,5-eta)-3-[4-({(R)-carboxy[(2S,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-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 H26 N2 O6 Ru S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2015-03-10 _chem_comp.pdbx_modified_date 2026-09-16 _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 547.587 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4XXR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type "metal-containing ligand" # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 JSE RU RU1 RU ? 0 N N N N N N -20.659 14.334 -26.264 2.901 0.127 -2.014 RU JSE 1 JSE C11 C1 C 0 1 Y N N N N N -20.502 13.949 -28.430 0.967 -0.500 -2.822 C11 JSE 2 JSE C12 C2 C 0 1 Y N N N N N -21.839 14.030 -28.090 0.870 0.851 -2.414 C12 JSE 3 JSE C13 C3 C 0 1 Y N N N N N -22.079 15.305 -27.621 1.775 1.606 -3.167 C13 JSE 4 JSE C14 C4 C 0 1 Y N N N N N -20.888 16.010 -27.638 2.429 0.728 -4.056 C14 JSE 5 JSE C15 C5 C -1 1 Y N N N N N -19.908 15.164 -28.142 1.928 -0.578 -3.835 C15 JSE 6 JSE C16 C6 C 0 1 Y N N N N N -19.938 12.597 -25.096 4.863 -0.703 -2.485 C16 JSE 7 JSE C17 C7 C 0 1 Y N N N N N -19.055 13.658 -24.920 4.492 -1.143 -1.220 C17 JSE 8 JSE C18 C8 C 0 1 Y N N N N N -19.746 14.709 -24.341 4.370 -0.029 -0.391 C18 JSE 9 JSE C19 C9 C 0 1 Y N N N N N -21.046 14.269 -24.110 4.645 1.113 -1.139 C19 JSE 10 JSE C20 C10 C -1 1 Y N R N N N -21.174 12.983 -24.630 4.963 0.706 -2.436 C20 JSE 11 JSE C24 C11 C 0 1 N N N N N N -19.170 16.041 -24.039 3.980 -0.112 1.029 C24 JSE 12 JSE C25 C12 C 0 1 N N N N N N -17.769 16.317 -24.570 3.834 1.107 1.908 C25 JSE 13 JSE C26 C13 C 0 1 N N N N N N -17.264 17.678 -24.146 2.526 1.860 1.689 C26 JSE 14 JSE C27 C14 C 0 1 N N N N N N -17.065 17.724 -22.657 1.319 1.205 2.327 C27 JSE 15 JSE O28 O1 O 0 1 N N N N N N -19.818 16.853 -23.405 3.759 -1.198 1.542 O28 JSE 16 JSE O29 O2 O 0 1 N N N N N N -16.807 16.709 -22.018 0.939 1.574 3.449 O29 JSE 17 JSE N30 N1 N 0 1 N N N N N N -17.207 18.918 -22.113 0.702 0.235 1.620 N30 JSE 18 JSE C31 C15 C 0 1 N N R N N N -16.985 19.114 -20.711 -0.494 -0.490 2.038 C31 JSE 19 JSE C32 C16 C 0 1 N N N N N N -18.159 18.686 -19.876 -0.391 -1.960 1.631 C32 JSE 20 JSE N33 N2 N 0 1 N N N N N N -16.327 20.905 -19.145 -1.910 0.212 0.021 N33 JSE 21 JSE C34 C17 C 0 1 N N S N N N -16.662 20.584 -20.518 -1.763 0.215 1.493 C34 JSE 22 JSE O38 O3 O 0 1 N N N N N N -19.317 19.015 -20.106 -0.042 -2.327 0.529 O38 JSE 23 JSE S49 S1 S 0 1 N N N N N N -15.255 21.119 -21.445 -3.286 -0.586 2.119 S49 JSE 24 JSE C50 C18 C 0 1 N N N N N N -14.584 22.212 -20.197 -4.166 -0.503 0.492 C50 JSE 25 JSE C51 C19 C 0 1 N N S N N N -15.591 22.143 -19.025 -3.301 0.498 -0.366 C51 JSE 26 JSE C52 C20 C 0 1 N N N N N N -14.531 23.648 -20.725 -5.575 0.017 0.771 C52 JSE 27 JSE C53 C21 C 0 1 N N N N N N -13.180 21.743 -19.782 -4.219 -1.951 -0.005 C53 JSE 28 JSE C63 C22 C 0 1 N N N N N N -14.934 22.260 -17.696 -3.479 0.395 -1.872 C63 JSE 29 JSE O64 O4 O 0 1 N N N N N N -14.645 23.362 -17.252 -2.766 -0.267 -2.599 O64 JSE 30 JSE O65 O5 O 0 1 N N N N N N -14.830 21.180 -16.940 -4.500 1.114 -2.297 O65 JSE 31 JSE O67 O6 O 0 1 N N N N N N -17.918 17.869 -18.860 -0.725 -2.777 2.602 O67 JSE 32 JSE H10 H10 H 0 1 N N N N N N -17.084 15.547 -24.184 4.584 1.716 1.733 H10 JSE 33 JSE H11 H11 H 0 1 N N N N N N -17.790 16.272 -25.669 3.890 0.833 2.848 H11 JSE 34 JSE H12 H12 H 0 1 N N N N N N -16.305 17.880 -24.646 2.375 1.945 0.727 H12 JSE 35 JSE H13 H13 H 0 1 N N N N N N -17.998 18.444 -24.437 2.627 2.761 2.056 H13 JSE 36 JSE H14 H14 H 0 1 N N N N N N -17.472 19.694 -22.685 1.054 0.030 0.845 H14 JSE 37 JSE H15 H15 H 0 1 N N N N N N -16.108 18.528 -20.399 -0.551 -0.454 3.027 H15 JSE 38 JSE H16 H16 H 0 1 N N N N N N -17.174 20.984 -18.619 -1.555 -0.470 -0.416 H16 JSE 39 JSE H18 H18 H 0 1 N N N N N N -17.512 21.193 -20.858 -1.774 1.148 1.824 H18 JSE 40 JSE H19 H19 H 0 1 N N N N N N -16.291 22.984 -19.139 -3.512 1.429 -0.110 H19 JSE 41 JSE H20 H20 H 0 1 N N N N N N -14.117 24.309 -19.949 -6.088 0.045 -0.058 H20 JSE 42 JSE H21 H21 H 0 1 N N N N N N -13.891 23.686 -21.619 -5.526 0.915 1.147 H21 JSE 43 JSE H22 H22 H 0 1 N N N N N N -15.547 23.980 -20.986 -6.024 -0.568 1.409 H22 JSE 44 JSE H23 H23 H 0 1 N N N N N N -12.778 22.422 -19.015 -4.635 -2.517 0.671 H23 JSE 45 JSE H24 H24 H 0 1 N N N N N N -13.240 20.723 -19.374 -3.314 -2.271 -0.173 H24 JSE 46 JSE H25 H25 H 0 1 N N N N N N -12.517 21.748 -20.660 -4.735 -2.001 -0.830 H25 JSE 47 JSE H26 H26 H 0 1 N N N N N N -14.517 21.426 -16.077 -4.599 1.054 -3.167 H26 JSE 48 JSE H27 H27 H 0 1 N N N N N N -18.736 17.645 -18.432 -0.662 -3.618 2.361 H27 JSE 49 JSE H1 H1 H 0 1 N N N N N N -19.958 13.013 -28.626 0.469 -1.219 -2.475 H1 JSE 50 JSE H2 H2 H 0 1 N N N N N N -22.522 13.174 -27.987 0.301 1.184 -1.743 H2 JSE 51 JSE H3 H3 H 0 1 N N N N N N -22.987 15.619 -27.086 1.914 2.534 -3.101 H3 JSE 52 JSE H4 H4 H 0 1 N N N N N N -20.706 16.973 -27.139 3.090 0.968 -4.681 H4 JSE 53 JSE H5 H5 H 0 1 N N N N N N -18.825 15.349 -28.096 2.192 -1.357 -4.291 H5 JSE 54 JSE H6 H6 H 0 1 N N N N N N -19.753 11.733 -25.752 5.020 -1.244 -3.239 H6 JSE 55 JSE H7 H7 H 0 1 N N N N N N -18.071 13.741 -25.404 4.356 -2.039 -0.959 H7 JSE 56 JSE H8 H8 H 0 1 N N N N N N -21.889 14.921 -23.837 4.637 2.002 -0.828 H8 JSE 57 JSE H9 H9 H 0 1 N N N N N N -22.125 12.463 -24.817 5.194 1.271 -3.152 H9 JSE 58 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag JSE RU C11 SING N N 1 Y Y JSE RU C12 SING N N 2 Y Y JSE RU C13 SING N N 3 Y Y JSE RU C14 SING N N 4 Y Y JSE RU C15 SING N N 5 Y Y JSE RU C16 SING N N 6 Y Y JSE RU C17 SING N N 7 Y Y JSE RU C18 SING N N 8 Y Y JSE RU C19 SING N N 9 Y Y JSE RU C20 SING N N 10 Y Y JSE C11 C12 DOUB Y N 11 N N JSE C11 C15 SING Y N 12 N N JSE C12 C13 SING Y N 13 N N JSE C13 C14 DOUB Y N 14 N N JSE C14 C15 SING Y N 15 N N JSE C16 C17 DOUB Y N 16 N N JSE C16 C20 SING Y N 17 N N JSE C17 C18 SING Y N 18 N N JSE C18 C19 DOUB Y N 19 N N JSE C18 C24 SING N N 20 N N JSE C19 C20 SING Y N 21 N N JSE C24 C25 SING N N 22 N N JSE C24 O28 DOUB N N 23 N N JSE C25 C26 SING N N 24 N N JSE C26 C27 SING N N 25 N N JSE C27 O29 DOUB N N 26 N N JSE C27 N30 SING N N 27 N N JSE N30 C31 SING N N 28 N N JSE C31 C32 SING N N 29 N N JSE C31 C34 SING N N 30 N N JSE C32 O38 DOUB N N 31 N N JSE C32 O67 SING N N 32 N N JSE N33 C34 SING N N 33 N N JSE N33 C51 SING N N 34 N N JSE C34 S49 SING N N 35 N N JSE S49 C50 SING N N 36 N N JSE C50 C51 SING N N 37 N N JSE C50 C52 SING N N 38 N N JSE C50 C53 SING N N 39 N N JSE C51 C63 SING N N 40 N N JSE C63 O64 DOUB N N 41 N N JSE C63 O65 SING N N 42 N N JSE C25 H10 SING N N 43 N N JSE C25 H11 SING N N 44 N N JSE C26 H12 SING N N 45 N N JSE C26 H13 SING N N 46 N N JSE N30 H14 SING N N 47 N N JSE C31 H15 SING N N 48 N N JSE N33 H16 SING N N 49 N N JSE C34 H18 SING N N 50 N N JSE C51 H19 SING N N 51 N N JSE C52 H20 SING N N 52 N N JSE C52 H21 SING N N 53 N N JSE C52 H22 SING N N 54 N N JSE C53 H23 SING N N 55 N N JSE C53 H24 SING N N 56 N N JSE C53 H25 SING N N 57 N N JSE O65 H26 SING N N 58 N N JSE O67 H27 SING N N 59 N N JSE H1 C11 SING N N 60 N N JSE H2 C12 SING N N 61 N N JSE H3 C13 SING N N 62 N N JSE H4 C14 SING N N 63 N N JSE H5 C15 SING N N 64 N N JSE H6 C16 SING N N 65 N N JSE H7 C17 SING N N 66 N N JSE H8 C19 SING N N 67 N N JSE H9 C20 SING N N 68 N N # 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 JSE SMILES ACDLabs 14.52 "O=C(NC(C1NC(C(=O)O)C(C)(C)S1)C(=O)O)CCC(=O)C=12[CH]3=[CH]4C5[CH]=1[Ru]16784352[CH]2=[CH]1[CH]6=[CH]7C28" JSE InChI InChI 1.06 "InChI=1S/C17H21N2O6S.C5H5.Ru/c1-17(2)13(16(24)25)19-14(26-17)12(15(22)23)18-11(21)8-7-10(20)9-5-3-4-6-9;1-2-4-5-3-1;/h3-6,12-14,19H,7-8H2,1-2H3,(H,18,21)(H,22,23)(H,24,25);1-5H;/t12-,13-,14-;;/m0../s1" JSE InChIKey InChI 1.06 DONWCTWXNJLLEK-PAALKQLMSA-N JSE SMILES_CANONICAL CACTVS 3.385 "CC1(C)S[C@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCC(=O)C2=C[C@H]([Ru]C3C=CC=C3)C=C2)C(O)=O" JSE SMILES CACTVS 3.385 "CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCC(=O)C2=C[CH]([Ru]C3C=CC=C3)C=C2)C(O)=O" JSE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1([C@@H](N[C@@H](S1)[C@@H](C(=O)O)NC(=O)CCC(=O)C23=[CH]4[Ru]2567891([CH]3=[CH]5C64)[CH]2=[CH]7C8[CH]9=[CH]12)C(=O)O)C" JSE SMILES "OpenEye OEToolkits" 3.1.0.0 "CC1(C(NC(S1)C(C(=O)O)NC(=O)CCC(=O)C23=[CH]4[Ru]2567891([CH]3=[CH]5C64)[CH]2=[CH]7C8[CH]9=[CH]12)C(=O)O)C" # _pdbx_chem_comp_identifier.comp_id JSE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 14.52 _pdbx_chem_comp_identifier.identifier "{(1,2,3,4,5-eta)-3-[4-({(R)-carboxy[(2S,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-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 JSE "Create component" 2015-03-10 RCSB JSE "Other modification" 2015-03-12 RCSB JSE "Initial release" 2015-03-18 RCSB JSE "Other modification" 2026-07-08 RCSB JSE "Other modification" 2026-07-17 RCSB JSE "Other modification" 2026-07-31 RCSB JSE "Modify aromatic_flag" 2026-08-27 RCSB JSE "Other modification" 2026-09-01 RCSB JSE "Other modification" 2026-09-16 RCSB #