data_JSE # _chem_comp.id JSE _chem_comp.name "[(1,2,3,4,5-eta)-1-(4-{[carboxy(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 H17 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 2015-03-10 _chem_comp.pdbx_modified_date 2015-03-13 _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 538.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JSE _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 4XXR _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 JSE RU RU1 RU 0 0 N N N -20.659 14.334 -26.264 -20.659 14.334 -26.264 RU JSE 1 JSE C11 C1 C 0 1 N N N -20.502 13.949 -28.430 -20.502 13.949 -28.430 C11 JSE 2 JSE C12 C2 C 0 1 N N N -21.839 14.030 -28.090 -21.839 14.030 -28.090 C12 JSE 3 JSE C13 C3 C 0 1 N N N -22.079 15.305 -27.621 -22.079 15.305 -27.621 C13 JSE 4 JSE C14 C4 C 0 1 N N N -20.888 16.010 -27.638 -20.888 16.010 -27.638 C14 JSE 5 JSE C15 C5 C 0 1 N N N -19.908 15.164 -28.142 -19.908 15.164 -28.142 C15 JSE 6 JSE C16 C6 C 0 1 N N N -19.938 12.597 -25.096 -19.938 12.597 -25.096 C16 JSE 7 JSE C17 C7 C 0 1 N N N -19.055 13.658 -24.920 -19.055 13.658 -24.920 C17 JSE 8 JSE C18 C8 C 0 1 N N N -19.746 14.709 -24.341 -19.746 14.709 -24.341 C18 JSE 9 JSE C19 C9 C 0 1 N N N -21.046 14.269 -24.110 -21.046 14.269 -24.110 C19 JSE 10 JSE C20 C10 C 0 1 N N N -21.174 12.983 -24.630 -21.174 12.983 -24.630 C20 JSE 11 JSE C24 C11 C 0 1 N N N -19.170 16.041 -24.039 -19.170 16.041 -24.039 C24 JSE 12 JSE C25 C12 C 0 1 N N N -17.769 16.317 -24.570 -17.769 16.317 -24.570 C25 JSE 13 JSE C26 C13 C 0 1 N N N -17.264 17.678 -24.146 -17.264 17.678 -24.146 C26 JSE 14 JSE C27 C14 C 0 1 N N N -17.065 17.724 -22.657 -17.065 17.724 -22.657 C27 JSE 15 JSE O28 O1 O 0 1 N N N -19.818 16.853 -23.405 -19.818 16.853 -23.405 O28 JSE 16 JSE O29 O2 O 0 1 N N N -16.807 16.709 -22.018 -16.807 16.709 -22.018 O29 JSE 17 JSE N30 N1 N 0 1 N N N -17.207 18.918 -22.113 -17.207 18.918 -22.113 N30 JSE 18 JSE C31 C15 C 0 1 N N R -16.985 19.114 -20.711 -16.985 19.114 -20.711 C31 JSE 19 JSE C32 C16 C 0 1 N N N -18.159 18.686 -19.876 -18.159 18.686 -19.876 C32 JSE 20 JSE N33 N2 N 0 1 N N N -16.327 20.905 -19.145 -16.327 20.905 -19.145 N33 JSE 21 JSE C34 C17 C 0 1 N N S -16.662 20.584 -20.518 -16.662 20.584 -20.518 C34 JSE 22 JSE O38 O3 O 0 1 N N N -19.317 19.015 -20.106 -19.317 19.015 -20.106 O38 JSE 23 JSE S49 S1 S 0 1 N N N -15.255 21.119 -21.445 -15.255 21.119 -21.445 S49 JSE 24 JSE C50 C18 C 0 1 N N N -14.584 22.212 -20.197 -14.584 22.212 -20.197 C50 JSE 25 JSE C51 C19 C 0 1 N N S -15.591 22.143 -19.025 -15.591 22.143 -19.025 C51 JSE 26 JSE C52 C20 C 0 1 N N N -14.531 23.648 -20.725 -14.531 23.648 -20.725 C52 JSE 27 JSE C53 C21 C 0 1 N N N -13.180 21.743 -19.782 -13.180 21.743 -19.782 C53 JSE 28 JSE C63 C22 C 0 1 N N N -14.934 22.260 -17.696 -14.934 22.260 -17.696 C63 JSE 29 JSE O64 O4 O 0 1 N N N -14.645 23.362 -17.252 -14.645 23.362 -17.252 O64 JSE 30 JSE O65 O5 O 0 1 N N N -14.830 21.180 -16.940 -14.830 21.180 -16.940 O65 JSE 31 JSE O67 O6 O 0 1 N N N -17.918 17.869 -18.860 -17.918 17.869 -18.860 O67 JSE 32 JSE H10 H10 H 0 1 N N N -17.084 15.547 -24.184 -17.084 15.547 -24.184 H10 JSE 33 JSE H11 H11 H 0 1 N N N -17.790 16.272 -25.669 -17.790 16.272 -25.669 H11 JSE 34 JSE H12 H12 H 0 1 N N N -16.305 17.880 -24.646 -16.305 17.881 -24.646 H12 JSE 35 JSE H13 H13 H 0 1 N N N -17.998 18.444 -24.437 -17.998 18.444 -24.437 H13 JSE 36 JSE H14 H14 H 0 1 N N N -17.472 19.694 -22.685 -17.472 19.694 -22.685 H14 JSE 37 JSE H15 H15 H 0 1 N N N -16.108 18.528 -20.399 -16.108 18.528 -20.399 H15 JSE 38 JSE H16 H16 H 0 1 N N N -17.174 20.984 -18.619 -17.174 20.984 -18.619 H16 JSE 39 JSE H18 H18 H 0 1 N N N -17.512 21.193 -20.858 -17.512 21.193 -20.858 H18 JSE 40 JSE H19 H19 H 0 1 N N N -16.291 22.984 -19.139 -16.291 22.984 -19.139 H19 JSE 41 JSE H20 H20 H 0 1 N N N -14.117 24.309 -19.949 -14.117 24.309 -19.949 H20 JSE 42 JSE H21 H21 H 0 1 N N N -13.891 23.686 -21.619 -13.891 23.686 -21.619 H21 JSE 43 JSE H22 H22 H 0 1 N N N -15.547 23.980 -20.986 -15.547 23.980 -20.986 H22 JSE 44 JSE H23 H23 H 0 1 N N N -12.778 22.422 -19.015 -12.778 22.422 -19.015 H23 JSE 45 JSE H24 H24 H 0 1 N N N -13.240 20.723 -19.374 -13.240 20.723 -19.374 H24 JSE 46 JSE H25 H25 H 0 1 N N N -12.517 21.748 -20.660 -12.517 21.748 -20.660 H25 JSE 47 JSE H26 H26 H 0 1 N N N -14.517 21.426 -16.077 -14.517 21.426 -16.077 H26 JSE 48 JSE H27 H27 H 0 1 N N N -18.736 17.645 -18.432 -18.736 17.645 -18.432 H27 JSE 49 # 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 JSE RU C11 SING N N 1 JSE RU C12 SING N N 2 JSE RU C13 SING N N 3 JSE RU C14 SING N N 4 JSE RU C15 SING N N 5 JSE RU C16 SING N N 6 JSE RU C17 SING N N 7 JSE RU C18 SING N N 8 JSE RU C19 SING N N 9 JSE RU C20 SING N N 10 JSE C11 C12 SING N N 11 JSE C11 C15 SING N N 12 JSE C12 C13 SING N N 13 JSE C13 C14 SING N N 14 JSE C14 C15 SING N N 15 JSE C16 C17 SING N N 16 JSE C16 C20 SING N N 17 JSE C17 C18 SING N N 18 JSE C18 C19 SING N N 19 JSE C18 C24 SING N N 20 JSE C19 C20 SING N N 21 JSE C24 C25 SING N N 22 JSE C24 O28 DOUB N N 23 JSE C25 C26 SING N N 24 JSE C26 C27 SING N N 25 JSE C27 O29 DOUB N N 26 JSE C27 N30 SING N N 27 JSE N30 C31 SING N N 28 JSE C31 C32 SING N N 29 JSE C31 C34 SING N N 30 JSE C32 O38 DOUB N N 31 JSE C32 O67 SING N N 32 JSE N33 C34 SING N N 33 JSE N33 C51 SING N N 34 JSE C34 S49 SING N N 35 JSE S49 C50 SING N N 36 JSE C50 C51 SING N N 37 JSE C50 C52 SING N N 38 JSE C50 C53 SING N N 39 JSE C51 C63 SING N N 40 JSE C63 O64 DOUB N N 41 JSE C63 O65 SING N N 42 JSE C25 H10 SING N N 43 JSE C25 H11 SING N N 44 JSE C26 H12 SING N N 45 JSE C26 H13 SING N N 46 JSE N30 H14 SING N N 47 JSE C31 H15 SING N N 48 JSE N33 H16 SING N N 49 JSE C34 H18 SING N N 50 JSE C51 H19 SING N N 51 JSE C52 H20 SING N N 52 JSE C52 H21 SING N N 53 JSE C52 H22 SING N N 54 JSE C53 H23 SING N N 55 JSE C53 H24 SING N N 56 JSE C53 H25 SING N N 57 JSE O65 H26 SING N N 58 JSE O67 H27 SING N N 59 # 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 12.01 "[Ru]%106234789%10C%11C7C8(C9C%10%11)C(CCC(=O)NC(C(=O)O)C%12NC(C(S%12)(C)C)C(=O)O)=O" JSE InChI InChI 1.03 "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 1.03 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)C23[Ru]|4|5|6|7|8|9|%10(|C%11C|4C|5C|6C|7%11)|C(C|8C2|9)C3|%10)C(O)=O" JSE SMILES CACTVS 3.385 "CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCC(=O)C23[Ru]|4|5|6|7|8|9|%10(|C%11C|4C|5C|6C|7%11)|C(C|8C2|9)C3|%10)C(O)=O" JSE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1([C@@H](N[C@@H](S1)[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)C(=O)O)C" JSE SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(NC(S1)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)C(=O)O)C" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier JSE "SYSTEMATIC NAME" ACDLabs 12.01 "[(1,2,3,4,5-eta)-1-(4-{[carboxy(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 #