data_JSC # _chem_comp.id JSC _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 2015-02-18 _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 538.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JSC _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 JSC RU RU1 RU 0 0 N N N -7.044 13.108 -38.871 -7.044 13.108 -38.871 RU JSC 1 JSC C11 C1 C 0 1 N N N -6.542 13.596 -36.796 -6.542 13.596 -36.796 C11 JSC 2 JSC C12 C2 C 0 1 N N N -5.386 13.630 -37.546 -5.386 13.630 -37.546 C12 JSC 3 JSC C13 C3 C 0 1 N N N -5.510 14.639 -38.489 -5.510 14.639 -38.489 C13 JSC 4 JSC C14 C4 C 0 1 N N N -6.755 15.222 -38.350 -6.755 15.222 -38.350 C14 JSC 5 JSC C15 C5 C 0 1 N N N -7.395 14.580 -37.296 -7.395 14.580 -37.296 C15 JSC 6 JSC C16 C6 C 0 1 N N N -6.731 11.245 -40.027 -6.731 11.245 -40.027 C16 JSC 7 JSC C17 C7 C 0 1 N N N -7.710 11.020 -39.072 -7.710 11.020 -39.072 C17 JSC 8 JSC C18 C8 C 0 1 N N N -8.780 11.872 -39.310 -8.780 11.872 -39.310 C18 JSC 9 JSC C19 C9 C 0 1 N N N -8.467 12.607 -40.457 -8.467 12.607 -40.457 C19 JSC 10 JSC C20 C10 C 0 1 N N N -7.194 12.249 -40.866 -7.194 12.249 -40.866 C20 JSC 11 JSC C24 C11 C 0 1 N N N -9.985 11.986 -38.435 -9.985 11.986 -38.435 C24 JSC 12 JSC C25 C12 C 0 1 N N N -11.040 12.996 -38.845 -11.040 12.996 -38.845 C25 JSC 13 JSC C26 C13 C 0 1 N N N -12.059 13.200 -37.728 -12.059 13.200 -37.728 C26 JSC 14 JSC C27 C14 C 0 1 N N N -11.442 13.999 -36.591 -11.442 13.999 -36.591 C27 JSC 15 JSC O28 O1 O 0 1 N N N -10.031 11.365 -37.379 -10.031 11.365 -37.379 O28 JSC 16 JSC O29 O2 O 0 1 N N N -10.882 15.070 -36.829 -10.882 15.070 -36.829 O29 JSC 17 JSC N30 N1 N 0 1 N N N -11.597 13.498 -35.357 -11.597 13.498 -35.357 N30 JSC 18 JSC C31 C15 C 0 1 N N R -11.096 14.189 -34.193 -11.096 14.189 -34.193 C31 JSC 19 JSC C32 C16 C 0 1 N N N -9.600 14.121 -34.166 -9.600 14.121 -34.166 C32 JSC 20 JSC N33 N2 N 0 1 N N N -13.064 13.906 -32.840 -13.064 13.906 -32.840 N33 JSC 21 JSC C34 C17 C 0 1 N N R -11.651 13.591 -32.914 -11.651 13.591 -32.914 C34 JSC 22 JSC O38 O3 O 0 1 N N N -8.987 13.082 -34.380 -8.987 13.082 -34.380 O38 JSC 23 JSC S49 S1 S 0 1 N N N -10.882 14.289 -31.437 -10.882 14.289 -31.437 S49 JSC 24 JSC C50 C18 C 0 1 N N N -12.353 15.096 -30.877 -12.353 15.096 -30.877 C50 JSC 25 JSC C51 C19 C 0 1 N N S -13.327 15.111 -32.072 -13.327 15.111 -32.072 C51 JSC 26 JSC C52 C20 C 0 1 N N N -12.049 16.515 -30.385 -12.049 16.515 -30.385 C52 JSC 27 JSC C53 C21 C 0 1 N N N -12.962 14.254 -29.742 -12.962 14.254 -29.742 C53 JSC 28 JSC C63 C22 C 0 1 N N N -14.737 15.223 -31.646 -14.737 15.223 -31.646 C63 JSC 29 JSC O64 O4 O 0 1 N N N -15.453 14.231 -31.656 -15.453 14.231 -31.656 O64 JSC 30 JSC O65 O5 O 0 1 N N N -15.207 16.406 -31.275 -15.207 16.406 -31.275 O65 JSC 31 JSC O67 O6 O 0 1 N N N -8.916 15.215 -33.859 -8.916 15.215 -33.859 O67 JSC 32 JSC H10 H10 H 0 1 N N N -10.552 13.956 -39.068 -10.552 13.956 -39.068 H10 JSC 33 JSC H11 H11 H 0 1 N N N -11.559 12.631 -39.744 -11.559 12.631 -39.744 H11 JSC 34 JSC H12 H12 H 0 1 N N N -12.928 13.745 -38.125 -12.928 13.745 -38.125 H12 JSC 35 JSC H13 H13 H 0 1 N N N -12.383 12.220 -37.349 -12.383 12.220 -37.349 H13 JSC 36 JSC H14 H14 H 0 1 N N N -12.071 12.625 -35.240 -12.071 12.625 -35.240 H14 JSC 37 JSC H15 H15 H 0 1 N N N -11.398 15.246 -34.240 -11.398 15.246 -34.240 H15 JSC 38 JSC H16 H16 H 0 1 N N N -13.413 14.035 -33.768 -13.413 14.035 -33.768 H16 JSC 39 JSC H18 H18 H 0 1 N N N -11.477 12.505 -32.888 -11.477 12.505 -32.888 H18 JSC 40 JSC H19 H19 H 0 1 N N N -13.081 15.986 -32.692 -13.080 15.986 -32.692 H19 JSC 41 JSC H20 H20 H 0 1 N N N -12.979 16.992 -30.043 -12.979 16.992 -30.044 H20 JSC 42 JSC H21 H21 H 0 1 N N N -11.333 16.468 -29.551 -11.333 16.468 -29.551 H21 JSC 43 JSC H22 H22 H 0 1 N N N -11.616 17.103 -31.207 -11.616 17.103 -31.207 H22 JSC 44 JSC H23 H23 H 0 1 N N N -13.880 14.738 -29.378 -13.880 14.738 -29.378 H23 JSC 45 JSC H24 H24 H 0 1 N N N -13.203 13.249 -30.120 -13.203 13.249 -30.119 H24 JSC 46 JSC H25 H25 H 0 1 N N N -12.239 14.172 -28.917 -12.238 14.172 -28.917 H25 JSC 47 JSC H26 H26 H 0 1 N N N -16.125 16.324 -31.043 -16.125 16.324 -31.043 H26 JSC 48 JSC H27 H27 H 0 1 N N N -7.987 15.016 -33.850 -7.987 15.016 -33.850 H27 JSC 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 JSC RU C11 SING N N 1 JSC RU C12 SING N N 2 JSC RU C13 SING N N 3 JSC RU C14 SING N N 4 JSC RU C15 SING N N 5 JSC RU C16 SING N N 6 JSC RU C17 SING N N 7 JSC RU C18 SING N N 8 JSC RU C19 SING N N 9 JSC RU C20 SING N N 10 JSC C11 C12 SING N N 11 JSC C11 C15 SING N N 12 JSC C12 C13 SING N N 13 JSC C13 C14 SING N N 14 JSC C14 C15 SING N N 15 JSC C16 C17 SING N N 16 JSC C16 C20 SING N N 17 JSC C17 C18 SING N N 18 JSC C18 C19 SING N N 19 JSC C18 C24 SING N N 20 JSC C19 C20 SING N N 21 JSC C24 C25 SING N N 22 JSC C24 O28 DOUB N N 23 JSC C25 C26 SING N N 24 JSC C26 C27 SING N N 25 JSC C27 O29 DOUB N N 26 JSC C27 N30 SING N N 27 JSC N30 C31 SING N N 28 JSC C31 C32 SING N N 29 JSC C31 C34 SING N N 30 JSC C32 O38 DOUB N N 31 JSC C32 O67 SING N N 32 JSC N33 C34 SING N N 33 JSC N33 C51 SING N N 34 JSC C34 S49 SING N N 35 JSC S49 C50 SING N N 36 JSC C50 C51 SING N N 37 JSC C50 C52 SING N N 38 JSC C50 C53 SING N N 39 JSC C51 C63 SING N N 40 JSC C63 O64 DOUB N N 41 JSC C63 O65 SING N N 42 JSC C25 H10 SING N N 43 JSC C25 H11 SING N N 44 JSC C26 H12 SING N N 45 JSC C26 H13 SING N N 46 JSC N30 H14 SING N N 47 JSC C31 H15 SING N N 48 JSC N33 H16 SING N N 49 JSC C34 H18 SING N N 50 JSC C51 H19 SING N N 51 JSC C52 H20 SING N N 52 JSC C52 H21 SING N N 53 JSC C52 H22 SING N N 54 JSC C53 H23 SING N N 55 JSC C53 H24 SING N N 56 JSC C53 H25 SING N N 57 JSC O65 H26 SING N N 58 JSC 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 JSC SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)CCC(=O)C2%11C8C9C%10C2[Ru]865489%10%11C3C7C6C5C34" JSC 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" JSC InChIKey InChI 1.03 DONWCTWXNJLLEK-HTTVLNLHSA-N JSC 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" JSC 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" JSC 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" JSC 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 JSC "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 JSC "Create component" 2015-02-18 RCSB JSC "Initial release" 2015-03-18 RCSB #