data_JSD # _chem_comp.id JSD _chem_comp.name "[(1,2,3,4,5-eta)-1-(4-{[(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 "C21 H17 N2 O4 Ru S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-18 _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 494.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JSD _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 JSD RU RU1 RU 0 0 N N N 12.579 5.091 -10.700 12.579 5.091 -10.700 RU JSD 1 JSD C11 C1 C 0 1 N N N 14.339 4.441 -11.864 14.339 4.441 -11.864 C11 JSD 2 JSD C12 C2 C 0 1 N N N 14.735 4.739 -10.569 14.735 4.739 -10.569 C12 JSD 3 JSD C13 C3 C 0 1 N N N 14.094 3.859 -9.716 14.094 3.859 -9.716 C13 JSD 4 JSD C14 C4 C 0 1 N N N 13.276 3.040 -10.474 13.276 3.040 -10.474 C14 JSD 5 JSD C15 C5 C 0 1 N N N 13.442 3.389 -11.792 13.442 3.389 -11.792 C15 JSD 6 JSD C16 C6 C 0 1 N N N 11.768 7.016 -11.387 11.768 7.016 -11.387 C16 JSD 7 JSD C17 C7 C 0 1 N N N 10.867 6.011 -11.682 10.867 6.011 -11.682 C17 JSD 8 JSD C18 C8 C 0 1 N N N 10.449 5.409 -10.495 10.449 5.409 -10.495 C18 JSD 9 JSD C19 C9 C 0 1 N N N 11.088 6.081 -9.447 11.088 6.081 -9.447 C19 JSD 10 JSD C20 C10 C 0 1 N N N 11.905 7.058 -10.006 11.905 7.058 -10.006 C20 JSD 11 JSD C24 C11 C 0 1 N N N 9.597 4.197 -10.390 9.597 4.197 -10.390 C24 JSD 12 JSD C25 C12 C 0 1 N N N 9.230 3.480 -11.681 9.230 3.480 -11.681 C25 JSD 13 JSD C26 C13 C 0 1 N N N 7.893 2.765 -11.594 7.893 2.765 -11.594 C26 JSD 14 JSD C27 C14 C 0 1 N N N 7.583 2.000 -12.871 7.583 2.000 -12.871 C27 JSD 15 JSD O28 O1 O 0 1 N N N 9.089 3.917 -9.321 9.089 3.917 -9.321 O28 JSD 16 JSD O29 O2 O 0 1 N N N 8.377 2.019 -13.808 8.377 2.019 -13.808 O29 JSD 17 JSD N30 N1 N 0 1 N N N 6.486 1.248 -12.899 6.486 1.248 -12.899 N30 JSD 18 JSD C31 C15 C 0 1 N N N 6.139 0.484 -14.096 6.139 0.484 -14.096 C31 JSD 19 JSD N33 N2 N 0 1 N N N 3.696 0.525 -13.590 3.696 0.525 -13.590 N33 JSD 20 JSD C34 C16 C 0 1 N N R 4.823 -0.329 -13.926 4.823 -0.329 -13.926 C34 JSD 21 JSD S49 S1 S 0 1 N N N 5.037 -1.506 -12.597 5.037 -1.506 -12.597 S49 JSD 22 JSD C50 C17 C 0 1 N N N 3.355 -1.279 -12.049 3.355 -1.279 -12.049 C50 JSD 23 JSD C51 C18 C 0 1 N N S 3.097 0.225 -12.314 3.097 0.225 -12.314 C51 JSD 24 JSD C52 C19 C 0 1 N N N 2.387 -2.197 -12.825 2.387 -2.197 -12.825 C52 JSD 25 JSD C53 C20 C 0 1 N N N 3.257 -1.521 -10.535 3.257 -1.521 -10.535 C53 JSD 26 JSD C63 C21 C 0 1 N N N 1.655 0.543 -12.337 1.655 0.543 -12.337 C63 JSD 27 JSD O64 O3 O 0 1 N N N 0.993 0.526 -13.355 0.993 0.526 -13.355 O64 JSD 28 JSD O65 O4 O 0 1 N N N 1.142 0.924 -11.205 1.142 0.924 -11.205 O65 JSD 29 JSD H10 H10 H 0 1 N N N 9.181 4.220 -12.493 9.181 4.220 -12.493 H10 JSD 30 JSD H11 H11 H 0 1 N N N 10.011 2.739 -11.907 10.011 2.739 -11.907 H11 JSD 31 JSD H12 H12 H 0 1 N N N 7.921 2.058 -10.752 7.921 2.058 -10.752 H12 JSD 32 JSD H13 H13 H 0 1 N N N 7.101 3.509 -11.422 7.101 3.509 -11.422 H13 JSD 33 JSD H14 H14 H 0 1 N N N 5.894 1.205 -12.094 5.894 1.205 -12.094 H14 JSD 34 JSD H15 H15 H 0 1 N N N 6.015 1.183 -14.936 6.015 1.183 -14.936 H15 JSD 35 JSD H16 H16 H 0 1 N N N 6.959 -0.215 -14.318 6.959 -0.215 -14.318 H16 JSD 36 JSD H17 H17 H 0 1 N N N 4.013 1.473 -13.574 4.013 1.473 -13.574 H17 JSD 37 JSD H19 H19 H 0 1 N N N 4.624 -0.907 -14.840 4.624 -0.907 -14.840 H19 JSD 38 JSD H20 H20 H 0 1 N N N 3.588 0.809 -11.522 3.589 0.809 -11.522 H20 JSD 39 JSD H21 H21 H 0 1 N N N 1.360 -2.035 -12.466 1.360 -2.035 -12.466 H21 JSD 40 JSD H22 H22 H 0 1 N N N 2.441 -1.963 -13.898 2.441 -1.963 -13.899 H22 JSD 41 JSD H23 H23 H 0 1 N N N 2.670 -3.248 -12.664 2.670 -3.248 -12.664 H23 JSD 42 JSD H24 H24 H 0 1 N N N 2.217 -1.379 -10.207 2.217 -1.379 -10.207 H24 JSD 43 JSD H25 H25 H 0 1 N N N 3.576 -2.549 -10.307 3.576 -2.549 -10.307 H25 JSD 44 JSD H26 H26 H 0 1 N N N 3.908 -0.809 -10.007 3.908 -0.809 -10.007 H26 JSD 45 JSD H27 H27 H 0 1 N N N 0.231 1.162 -11.334 0.231 1.162 -11.334 H27 JSD 46 # 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 JSD RU C11 SING N N 1 JSD RU C12 SING N N 2 JSD RU C13 SING N N 3 JSD RU C14 SING N N 4 JSD RU C15 SING N N 5 JSD RU C16 SING N N 6 JSD RU C17 SING N N 7 JSD RU C18 SING N N 8 JSD RU C19 SING N N 9 JSD RU C20 SING N N 10 JSD C11 C12 SING N N 11 JSD C11 C15 SING N N 12 JSD C12 C13 SING N N 13 JSD C13 C14 SING N N 14 JSD C14 C15 SING N N 15 JSD C16 C17 SING N N 16 JSD C16 C20 SING N N 17 JSD C17 C18 SING N N 18 JSD C18 C19 SING N N 19 JSD C18 C24 SING N N 20 JSD C19 C20 SING N N 21 JSD C24 C25 SING N N 22 JSD C24 O28 DOUB N N 23 JSD C25 C26 SING N N 24 JSD C26 C27 SING N N 25 JSD C27 O29 DOUB N N 26 JSD C27 N30 SING N N 27 JSD N30 C31 SING N N 28 JSD C31 C34 SING N N 29 JSD N33 C34 SING N N 30 JSD N33 C51 SING N N 31 JSD C34 S49 SING N N 32 JSD S49 C50 SING N N 33 JSD C50 C51 SING N N 34 JSD C50 C52 SING N N 35 JSD C50 C53 SING N N 36 JSD C51 C63 SING N N 37 JSD C63 O64 DOUB N N 38 JSD C63 O65 SING N N 39 JSD C25 H10 SING N N 40 JSD C25 H11 SING N N 41 JSD C26 H12 SING N N 42 JSD C26 H13 SING N N 43 JSD N30 H14 SING N N 44 JSD C31 H15 SING N N 45 JSD C31 H16 SING N N 46 JSD N33 H17 SING N N 47 JSD C34 H19 SING N N 48 JSD C51 H20 SING N N 49 JSD C52 H21 SING N N 50 JSD C52 H22 SING N N 51 JSD C52 H23 SING N N 52 JSD C53 H24 SING N N 53 JSD C53 H25 SING N N 54 JSD C53 H26 SING N N 55 JSD O65 H27 SING N N 56 # 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 JSD SMILES ACDLabs 12.01 "O=C(NCC1SC(C(N1)C(=O)O)(C)C)CCC(=O)C2%11C8C9C%10C2[Ru]865489%10%11C3C7C6C5C34" JSD InChI InChI 1.03 "InChI=1S/C16H21N2O4S.C5H5.Ru/c1-16(2)14(15(21)22)18-13(23-16)9-17-12(20)8-7-11(19)10-5-3-4-6-10;1-2-4-5-3-1;/h3-6,13-14,18H,7-9H2,1-2H3,(H,17,20)(H,21,22);1-5H;/t13-,14+;;/m1../s1" JSD InChIKey InChI 1.03 JRWKHIBMJXULTB-BQFBZIMZSA-N JSD SMILES_CANONICAL CACTVS 3.385 "CC1(C)S[C@H](CNC(=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)N[C@H]1C(O)=O" JSD SMILES CACTVS 3.385 "CC1(C)S[CH](CNC(=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)N[CH]1C(O)=O" JSD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1([C@@H](N[C@H](S1)CNC(=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" JSD SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(NC(S1)CNC(=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 JSD "SYSTEMATIC NAME" ACDLabs 12.01 "[(1,2,3,4,5-eta)-1-(4-{[(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 JSD "Create component" 2015-02-18 RCSB JSD "Initial release" 2015-03-18 RCSB #