data_JCT # _chem_comp.id JCT _chem_comp.name "biotinylated ruthenium cyclopentadienide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H28 N5 O5 Ru S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-12 _chem_comp.pdbx_modified_date 2018-08-17 _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 659.698 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JCT _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 6FH8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 JCT C1 C1 C 0 1 N N N 15.304 29.477 -8.483 15.304 29.477 -8.483 C1 JCT 1 JCT N1 N1 N 0 1 N N N 16.355 29.631 -7.507 16.355 29.631 -7.507 N1 JCT 2 JCT O1 O1 O 0 1 N N N 14.084 29.600 -8.179 14.084 29.600 -8.179 O1 JCT 3 JCT S1 S1 S 0 1 N N N 18.038 26.834 -8.703 18.038 26.834 -8.703 S1 JCT 4 JCT C2 C2 C 0 1 N N R 17.636 29.352 -8.097 17.636 29.352 -8.097 C2 JCT 5 JCT N2 N2 N 0 1 N N N 15.856 29.074 -9.721 15.856 29.074 -9.721 N2 JCT 6 JCT O2 O2 O 0 1 N N N 19.286 26.741 -15.242 19.286 26.741 -15.242 O2 JCT 7 JCT C3 C3 C 0 1 N N N 18.345 27.902 -7.758 18.345 27.902 -7.758 C3 JCT 8 JCT N3 N3 N 0 1 N N N 21.135 25.814 -14.726 21.135 25.814 -14.726 N3 JCT 9 JCT C4 C4 C 0 1 N N S 17.265 29.092 -9.673 17.265 29.092 -9.673 C4 JCT 10 JCT C5 C5 C 0 1 N N S 18.096 27.868 -10.193 18.096 27.868 -10.193 C5 JCT 11 JCT C6 C6 C 0 1 N N N 17.538 27.068 -11.342 17.538 27.068 -11.342 C6 JCT 12 JCT C7 C7 C 0 1 N N N 18.539 26.057 -11.959 18.539 26.057 -11.959 C7 JCT 13 JCT C8 C8 C 0 1 N N N 17.927 25.321 -13.129 17.927 25.321 -13.129 C8 JCT 14 JCT C9 C9 C 0 1 N N N 19.075 24.681 -13.905 19.075 24.681 -13.905 C9 JCT 15 JCT C10 C10 C 0 1 N N N 19.775 25.886 -14.654 19.775 25.886 -14.654 C10 JCT 16 JCT C11 C11 C 0 1 N N N 22.932 26.434 -16.279 22.932 26.434 -16.279 C11 JCT 17 JCT C12 C12 C 0 1 N N N 21.887 26.924 -15.396 21.887 26.924 -15.396 C12 JCT 18 JCT N4 N4 N 0 1 N N N 23.798 25.571 -15.413 23.798 25.571 -15.413 N4 JCT 19 JCT C13 C13 C 0 1 N N N 23.111 24.378 -14.838 23.111 24.378 -14.838 C13 JCT 20 JCT N5 N5 N 0 1 Y N N 27.889 25.357 -16.462 27.889 25.357 -16.462 N5 JCT 21 JCT C14 C14 C 0 1 N N N 21.898 24.854 -14.074 21.898 24.854 -14.074 C14 JCT 22 JCT O3 O3 O 0 1 N N N 28.744 25.479 -19.228 28.744 25.479 -19.228 O3 JCT 23 JCT O4 O4 O 0 1 N N N 26.439 25.703 -19.904 26.439 25.703 -19.904 O4 JCT 24 JCT C17 C15 C 0 1 Y N N 26.982 25.495 -17.420 26.982 25.495 -17.420 C17 JCT 25 JCT C19 C16 C 0 1 Y N N 27.590 25.275 -15.091 27.590 25.275 -15.091 C19 JCT 26 JCT C18 C17 C 0 1 Y N N 26.277 25.342 -14.631 26.277 25.342 -14.631 C18 JCT 27 JCT C20 C18 C 0 1 Y N N 28.647 25.107 -14.103 28.647 25.107 -14.103 C20 JCT 28 JCT C16 C19 C 0 1 Y N N 25.624 25.606 -17.088 25.624 25.606 -17.088 C16 JCT 29 JCT C21 C20 C 0 1 Y N N 28.402 25.069 -12.679 28.402 25.069 -12.679 C21 JCT 30 JCT C15 C21 C 0 1 Y N N 25.238 25.531 -15.712 25.238 25.531 -15.712 C15 JCT 31 JCT C23 C22 C 0 1 Y N N 26.043 25.200 -13.332 26.043 25.200 -13.332 C23 JCT 32 JCT C22 C23 C 0 1 Y N N 27.041 25.145 -12.275 27.041 25.145 -12.275 C22 JCT 33 JCT C24 C24 C 0 1 N N N 27.402 25.580 -18.908 27.402 25.580 -18.908 C24 JCT 34 JCT RU1 RU1 RU 0 0 N N N 29.893 25.224 -17.373 29.893 25.224 -17.373 RU1 JCT 35 JCT C25 C25 C 0 1 N N N 31.070 26.967 -17.948 31.070 26.967 -17.948 C25 JCT 36 JCT C26 C26 C 0 1 N N N 30.554 27.112 -16.709 30.554 27.112 -16.709 C26 JCT 37 JCT C27 C27 C 0 1 N N N 31.914 25.912 -17.927 31.914 25.912 -17.927 C27 JCT 38 JCT C28 C28 C 0 1 N N N 31.918 25.406 -16.675 31.918 25.406 -16.675 C28 JCT 39 JCT C29 C29 C 0 1 N N N 31.078 26.149 -15.923 31.078 26.149 -15.923 C29 JCT 40 JCT O5 O5 O 0 1 N N N 29.967 23.171 -17.598 29.967 23.171 -17.598 O5 JCT 41 JCT H1 H1 H 0 1 N N N 16.212 29.895 -6.553 16.212 29.895 -6.553 H1 JCT 42 JCT H2 H2 H 0 1 N N N 18.362 30.173 -7.996 18.362 30.173 -7.996 H2 JCT 43 JCT H3 H3 H 0 1 N N N 15.319 28.812 -10.523 15.319 28.812 -10.523 H3 JCT 44 JCT H4 H4 H 0 1 N N N 18.010 27.582 -6.760 18.010 27.583 -6.760 H4 JCT 45 JCT H5 H5 H 0 1 N N N 19.435 28.048 -7.749 19.435 28.048 -7.749 H5 JCT 46 JCT H6 H6 H 0 1 N N N 17.626 29.976 -10.220 17.626 29.976 -10.220 H6 JCT 47 JCT H7 H7 H 0 1 N N N 19.144 28.152 -10.366 19.144 28.152 -10.366 H7 JCT 48 JCT H8 H8 H 0 1 N N N 16.662 26.509 -10.980 16.663 26.509 -10.980 H8 JCT 49 JCT H9 H9 H 0 1 N N N 17.225 27.769 -12.130 17.226 27.769 -12.130 H9 JCT 50 JCT H10 H10 H 0 1 N N N 19.430 26.601 -12.305 19.430 26.601 -12.305 H10 JCT 51 JCT H11 H11 H 0 1 N N N 18.831 25.327 -11.190 18.831 25.327 -11.190 H11 JCT 52 JCT H12 H12 H 0 1 N N N 17.237 24.545 -12.767 17.237 24.545 -12.767 H12 JCT 53 JCT H13 H13 H 0 1 N N N 17.381 26.025 -13.774 17.381 26.025 -13.774 H13 JCT 54 JCT H14 H14 H 0 1 N N N 19.780 24.189 -13.219 19.780 24.189 -13.219 H14 JCT 55 JCT H15 H15 H 0 1 N N N 18.692 23.945 -14.627 18.692 23.945 -14.627 H15 JCT 56 JCT H16 H16 H 0 1 N N N 22.499 25.846 -17.101 22.499 25.846 -17.101 H16 JCT 57 JCT H17 H17 H 0 1 N N N 23.512 27.272 -16.693 23.512 27.272 -16.694 H17 JCT 58 JCT H18 H18 H 0 1 N N N 21.179 27.524 -15.986 21.179 27.524 -15.986 H18 JCT 59 JCT H19 H19 H 0 1 N N N 22.347 27.556 -14.622 22.347 27.556 -14.622 H19 JCT 60 JCT H20 H20 H 0 1 N N N 22.799 23.702 -15.648 22.799 23.702 -15.648 H20 JCT 61 JCT H21 H21 H 0 1 N N N 23.794 23.847 -14.159 23.794 23.847 -14.159 H21 JCT 62 JCT H22 H22 H 0 1 N N N 22.241 25.281 -13.120 22.241 25.281 -13.120 H22 JCT 63 JCT H23 H23 H 0 1 N N N 21.255 23.983 -13.876 21.255 23.983 -13.877 H23 JCT 64 JCT H24 H24 H 0 1 N N N 29.664 25.006 -14.452 29.664 25.006 -14.452 H24 JCT 65 JCT H25 H25 H 0 1 N N N 24.881 25.746 -17.859 24.881 25.746 -17.859 H25 JCT 66 JCT H26 H26 H 0 1 N N N 29.207 24.988 -11.963 29.206 24.988 -11.963 H26 JCT 67 JCT H27 H27 H 0 1 N N N 25.009 25.117 -13.030 25.009 25.117 -13.030 H27 JCT 68 JCT H28 H28 H 0 1 N N N 26.761 25.161 -11.232 26.761 25.161 -11.232 H28 JCT 69 # 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 JCT C1 N1 SING N N 1 JCT C1 O1 DOUB N N 2 JCT C1 N2 SING N N 3 JCT N1 C2 SING N N 4 JCT S1 C3 SING N N 5 JCT S1 C5 SING N N 6 JCT C2 C3 SING N N 7 JCT C2 C4 SING N N 8 JCT N2 C4 SING N N 9 JCT O2 C10 DOUB N N 10 JCT N3 C10 SING N N 11 JCT N3 C12 SING N N 12 JCT N3 C14 SING N N 13 JCT C4 C5 SING N N 14 JCT C5 C6 SING N N 15 JCT C6 C7 SING N N 16 JCT C7 C8 SING N N 17 JCT C8 C9 SING N N 18 JCT C9 C10 SING N N 19 JCT C11 C12 SING N N 20 JCT C11 N4 SING N N 21 JCT N4 C13 SING N N 22 JCT N4 C15 SING N N 23 JCT C13 C14 SING N N 24 JCT N5 C17 DOUB Y N 25 JCT N5 C19 SING Y N 26 JCT N5 RU1 SING N N 27 JCT O3 C24 SING N N 28 JCT O3 RU1 SING N N 29 JCT O4 C24 DOUB N N 30 JCT C17 C16 SING Y N 31 JCT C17 C24 SING N N 32 JCT C19 C18 DOUB Y N 33 JCT C19 C20 SING Y N 34 JCT C18 C15 SING Y N 35 JCT C18 C23 SING Y N 36 JCT C20 C21 DOUB Y N 37 JCT C16 C15 DOUB Y N 38 JCT C21 C22 SING Y N 39 JCT C23 C22 DOUB Y N 40 JCT RU1 C25 SING N N 41 JCT RU1 C26 SING N N 42 JCT RU1 C27 SING N N 43 JCT RU1 C28 SING N N 44 JCT RU1 C29 SING N N 45 JCT RU1 O5 SING N N 46 JCT C25 C26 SING N N 47 JCT C25 C27 SING N N 48 JCT C26 C29 SING N N 49 JCT C27 C28 SING N N 50 JCT C28 C29 SING N N 51 JCT N1 H1 SING N N 52 JCT C2 H2 SING N N 53 JCT N2 H3 SING N N 54 JCT C3 H4 SING N N 55 JCT C3 H5 SING N N 56 JCT C4 H6 SING N N 57 JCT C5 H7 SING N N 58 JCT C6 H8 SING N N 59 JCT C6 H9 SING N N 60 JCT C7 H10 SING N N 61 JCT C7 H11 SING N N 62 JCT C8 H12 SING N N 63 JCT C8 H13 SING N N 64 JCT C9 H14 SING N N 65 JCT C9 H15 SING N N 66 JCT C11 H16 SING N N 67 JCT C11 H17 SING N N 68 JCT C12 H18 SING N N 69 JCT C12 H19 SING N N 70 JCT C13 H20 SING N N 71 JCT C13 H21 SING N N 72 JCT C14 H22 SING N N 73 JCT C14 H23 SING N N 74 JCT C20 H24 SING N N 75 JCT C16 H25 SING N N 76 JCT C21 H26 SING N N 77 JCT C23 H27 SING N N 78 JCT C22 H28 SING N N 79 # 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 JCT InChI InChI 1.03 ;InChI=1S/C24H29N5O4S.C5H5.H2O.Ru/c30-21(8-4-3-7-20-22-18(14-34-20)26-24(33)27-22)29-11-9-28(10-12-29)19-13-17(23(31)32)25-16-6-2-1-5-15(16)19;1-2-4-5-3-1;;/h1-2,5-6,13,18,20,22H,3-4,7-12,14H2,(H,31,32)(H2,26,27,33);1-5H;1H2;/q;;;+2/p-2/t18-,20-,22-;;;/m0.../s1 ; JCT InChIKey InChI 1.03 CQAGRAKHOFYKGA-XRCFJZOASA-L JCT SMILES_CANONICAL CACTVS 3.385 "O.[Ru]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c5ccccc5n1.C6CCCC6" JCT SMILES CACTVS 3.385 "O.[Ru]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)c5ccccc5n1.C6CCCC6" JCT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C]4[C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2" JCT SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C]4[C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(=O)CCCCC1C2C(CS1)NC(=O)N2" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JCT "Create component" 2018-01-12 EBI JCT "Initial release" 2018-08-22 RCSB #