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 
# 
