data_E52 # _chem_comp.id E52 _chem_comp.name "Methylated Ruthenium Pyridocarbazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H23 F N4 O7 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-22 _chem_comp.pdbx_modified_date 2023-09-23 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 659.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E52 _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 3CST _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 E52 C1 C1 C 0 1 Y N N 51.510 15.834 28.980 51.510 15.834 28.980 C1 E52 1 E52 C2 C2 C 0 1 Y N N 51.987 16.994 29.781 51.987 16.994 29.781 C2 E52 2 E52 C3 C3 C 0 1 Y N N 51.180 17.672 30.747 51.180 17.672 30.747 C3 E52 3 E52 C4 C4 C 0 1 Y N N 49.910 17.156 30.953 49.910 17.156 30.953 C4 E52 4 E52 C5 C5 C 0 1 Y N N 49.397 16.062 30.159 49.397 16.062 30.159 C5 E52 5 E52 C6 C6 C 0 1 Y N N 50.192 15.325 29.158 50.192 15.325 29.158 C6 E52 6 E52 C7 C7 C 0 1 N N N 45.013 12.120 28.751 45.013 12.120 28.751 C7 E52 7 E52 C8 C8 C 0 1 Y N N 47.858 16.676 31.524 47.858 16.676 31.524 C8 E52 8 E52 C9 C9 C 0 1 Y N N 48.065 15.731 30.516 48.065 15.731 30.516 C9 E52 9 E52 C10 C10 C 0 1 Y N N 46.726 16.853 32.218 46.726 16.853 32.218 C10 E52 10 E52 C11 C11 C 0 1 Y N N 45.585 15.899 31.922 45.585 15.899 31.922 C11 E52 11 E52 C12 C12 C 0 1 Y N N 45.752 14.908 30.931 45.752 14.908 30.931 C12 E52 12 E52 C13 C13 C 0 1 Y N N 46.924 14.817 30.259 46.924 14.817 30.259 C13 E52 13 E52 C14 C14 C 0 1 N N N 46.849 13.660 29.251 46.849 13.660 29.251 C14 E52 14 E52 C15 C15 C 0 1 Y N N 45.569 18.059 33.855 45.569 18.059 33.855 C15 E52 15 E52 C16 C16 C 0 1 Y N N 44.426 17.165 33.618 44.426 17.165 33.618 C16 E52 16 E52 C17 C17 C 0 1 Y N N 44.427 16.116 32.700 44.427 16.116 32.700 C17 E52 17 E52 C18 C18 C 0 1 N N N 44.823 13.872 30.409 44.823 13.872 30.409 C18 E52 18 E52 F F F 0 1 N N N 43.416 17.342 34.262 43.416 17.342 34.262 F E52 19 E52 N20 N20 N 0 1 Y N N 46.676 17.901 33.188 46.676 17.901 33.188 N20 E52 20 E52 N21 N21 N 0 1 Y N N 48.884 17.545 31.745 48.884 17.545 31.745 N21 E52 21 E52 N22 N22 N 0 1 N N N 45.599 13.239 29.484 45.599 13.239 29.484 N22 E52 22 E52 O23 O23 O 0 1 N N N 52.326 15.224 28.007 52.326 15.224 28.007 O23 E52 23 E52 O24 O24 O 0 1 N N N 43.706 13.628 30.700 43.706 13.628 30.700 O24 E52 24 E52 O25 O25 O 0 1 N N N 47.539 13.140 28.442 47.539 13.140 28.442 O25 E52 25 E52 RU RU RU 0 0 N N N 48.385 18.871 33.210 48.385 18.871 33.210 RU E52 26 E52 C27 C27 C 0 1 N N N 48.156 20.272 31.882 48.156 20.272 31.882 C27 E52 27 E52 O28 O28 O 0 1 N N N 47.818 21.122 31.180 47.818 21.122 31.180 O28 E52 28 E52 C29 C29 C 0 1 N N N 49.414 20.179 34.398 49.414 20.179 34.398 C29 E52 29 E52 C30 C30 C 0 1 N N N 48.258 19.812 35.021 48.258 19.812 35.021 C30 E52 30 E52 C31 C31 C 0 1 N N N 48.247 18.372 35.183 48.247 18.372 35.183 C31 E52 31 E52 C32 C32 C 0 1 N N N 49.470 17.865 34.621 49.470 17.865 34.621 C32 E52 32 E52 C33 C33 C 0 1 N N N 50.190 18.919 34.142 50.190 18.919 34.142 C33 E52 33 E52 C34 C34 C 0 1 N N N 47.175 20.712 35.475 47.175 20.712 35.475 C34 E52 34 E52 C35 C35 C 0 1 N N N 46.574 23.162 35.626 46.574 23.162 35.626 C35 E52 35 E52 C36 C36 C 0 1 N N N 47.188 23.791 36.891 47.188 23.791 36.891 C36 E52 36 E52 C37 C37 C 0 1 N N N 45.101 22.824 35.898 45.101 22.824 35.898 C37 E52 37 E52 C38 C38 C 0 1 N N N 46.654 24.155 34.457 46.654 24.155 34.457 C38 E52 38 E52 N39 N39 N 0 1 N N N 47.432 22.031 35.234 47.432 22.031 35.234 N39 E52 39 E52 O40 O40 O 0 1 N N N 46.160 20.299 36.005 46.160 20.299 36.005 O40 E52 40 E52 O41 O41 O 0 1 N N N 44.589 22.001 34.870 44.589 22.001 34.870 O41 E52 41 E52 O42 O42 O 0 1 N N N 48.008 24.346 34.092 48.008 24.346 34.092 O42 E52 42 E52 H2 H2 H 0 1 N N N 52.997 17.342 29.624 52.997 17.342 29.624 H2 E52 43 E52 H3 H3 H 0 1 N N N 51.539 18.537 31.285 51.539 18.537 31.285 H3 E52 44 E52 H6 H6 H 0 1 N N N 49.809 14.477 28.610 49.809 14.477 28.610 H6 E52 45 E52 H7 H7 H 0 1 N N N 43.985 11.949 29.103 43.985 11.949 29.103 H7 E52 46 E52 H7A H7A H 0 1 N N N 44.999 12.353 27.676 44.999 12.353 27.676 H7A E52 47 E52 H7B H7B H 0 1 N N N 45.614 11.215 28.922 45.614 11.215 28.922 H7B E52 48 E52 H15 H15 H 0 1 N N N 45.490 18.850 34.586 45.490 18.850 34.586 H15 E52 49 E52 H17 H17 H 0 1 N N N 43.560 15.482 32.586 43.560 15.482 32.586 H17 E52 50 E52 HO23 HO23 H 0 0 N N N 53.173 15.654 27.989 53.173 15.654 27.989 HO23 E52 51 E52 H36 H36 H 0 1 N N N 47.127 23.075 37.724 47.127 23.075 37.724 H36 E52 52 E52 H36A H36A H 0 0 N N N 48.242 24.043 36.701 48.242 24.043 36.701 H36A E52 53 E52 H36B H36B H 0 0 N N N 46.634 24.705 37.152 46.634 24.705 37.152 H36B E52 54 E52 H37 H37 H 0 1 N N N 45.021 22.296 36.859 45.021 22.295 36.860 H37 E52 55 E52 H37A H37A H 0 0 N N N 44.517 23.755 35.942 44.517 23.755 35.942 H37A E52 56 E52 H38 H38 H 0 1 N N N 46.095 23.755 33.598 46.096 23.756 33.598 H38 E52 57 E52 H38A H38A H 0 0 N N N 46.217 25.117 34.763 46.217 25.117 34.763 H38A E52 58 E52 HN39 HN39 H 0 0 N N N 48.278 22.249 34.748 48.278 22.249 34.748 HN39 E52 59 E52 HO41 HO41 H 0 0 N N N 44.975 21.135 34.935 44.975 21.135 34.935 HO41 E52 60 E52 HO42 HO42 H 0 0 N N N 48.058 24.960 33.369 48.058 24.960 33.369 HO42 E52 61 E52 H20 H20 H 0 1 N N N 49.638 21.141 33.914 49.638 21.141 33.914 H20 E52 62 E52 H21 H21 H 0 1 N N N 47.362 17.769 35.434 47.362 17.769 35.434 H21 E52 63 E52 H22 H22 H 0 1 N N N 49.630 16.807 34.365 49.630 16.807 34.365 H22 E52 64 E52 H23 H23 H 0 1 N N N 51.045 18.873 33.452 51.045 18.873 33.452 H23 E52 65 # 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 E52 O23 C1 SING N N 1 E52 C1 C6 DOUB Y N 2 E52 C1 C2 SING Y N 3 E52 C2 C3 DOUB Y N 4 E52 C2 H2 SING N N 5 E52 C3 C4 SING Y N 6 E52 C3 H3 SING N N 7 E52 C5 C4 DOUB Y N 8 E52 C4 N21 SING Y N 9 E52 C6 C5 SING Y N 10 E52 C5 C9 SING Y N 11 E52 C6 H6 SING N N 12 E52 C7 N22 SING N N 13 E52 C7 H7 SING N N 14 E52 C7 H7A SING N N 15 E52 C7 H7B SING N N 16 E52 C9 C8 DOUB Y N 17 E52 C8 N21 SING Y N 18 E52 C8 C10 SING Y N 19 E52 C13 C9 SING Y N 20 E52 C11 C10 DOUB Y N 21 E52 C10 N20 SING Y N 22 E52 C12 C11 SING Y N 23 E52 C11 C17 SING Y N 24 E52 C13 C12 DOUB Y N 25 E52 C18 C12 SING N N 26 E52 C14 C13 SING N N 27 E52 O25 C14 DOUB N N 28 E52 C14 N22 SING N N 29 E52 N20 C15 DOUB Y N 30 E52 C16 C15 SING Y N 31 E52 C15 H15 SING N N 32 E52 C17 C16 DOUB Y N 33 E52 C16 F SING N N 34 E52 C17 H17 SING N N 35 E52 N22 C18 SING N N 36 E52 C18 O24 DOUB N N 37 E52 N20 RU SING N N 38 E52 N21 RU SING N N 39 E52 O23 HO23 SING N N 40 E52 C27 RU SING N N 41 E52 RU C33 SING N N 42 E52 RU C31 SING N N 43 E52 O28 C27 TRIP N N 44 E52 C33 C29 DOUB N N 45 E52 C29 C30 SING N N 46 E52 C29 RU SING N N 47 E52 C30 C31 SING N N 48 E52 C30 C34 SING N N 49 E52 C32 C31 DOUB N N 50 E52 C33 C32 SING N N 51 E52 C32 RU SING N N 52 E52 N39 C34 SING N N 53 E52 C34 O40 DOUB N N 54 E52 C38 C35 SING N N 55 E52 N39 C35 SING N N 56 E52 C35 C37 SING N N 57 E52 C35 C36 SING N N 58 E52 C36 H36 SING N N 59 E52 C36 H36A SING N N 60 E52 C36 H36B SING N N 61 E52 O41 C37 SING N N 62 E52 C37 H37 SING N N 63 E52 C37 H37A SING N N 64 E52 O42 C38 SING N N 65 E52 C38 H38 SING N N 66 E52 C38 H38A SING N N 67 E52 N39 HN39 SING N N 68 E52 O41 HO41 SING N N 69 E52 O42 HO42 SING N N 70 E52 C30 RU SING N N 71 E52 C29 H20 SING N N 72 E52 C31 H21 SING N N 73 E52 C32 H22 SING N N 74 E52 C33 H23 SING N N 75 # 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 E52 InChI InChI 1.06 "InChI=1S/C18H10FN3O3.C10H14NO3.CO.Ru/c1-22-17(24)13-10-4-7(19)6-20-15(10)16-12(14(13)18(22)25)9-5-8(23)2-3-11(9)21-16;1-10(6-12,7-13)11-9(14)8-4-2-3-5-8;1-2;/h2-6H,1H3,(H2,20,21,23,24,25);2-5,12-13H,6-7H2,1H3,(H,11,14);;/q;;;+1/p-1" E52 InChIKey InChI 1.06 BTJWBFJFVOXFBM-UHFFFAOYSA-M E52 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)c2c3cc(F)cnc3c4n([Ru]C5(C=CC=C5)C(=O)NC(C)(CO)CO)c6ccc(O)cc6c4c2C1=O.[C-]#[O+]" E52 SMILES CACTVS 3.385 "CN1C(=O)c2c3cc(F)cnc3c4n([Ru]C5(C=CC=C5)C(=O)NC(C)(CO)CO)c6ccc(O)cc6c4c2C1=O.[C-]#[O+]" E52 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(CO)(CO)NC(=O)C12[CH]3=[CH]4[Ru]3156([CH]4=[CH]52)(n7c8ccc(cc8c9c7c1c(c2c9C(=O)N(C2=O)C)C=C(C=[N]61)F)O)C#O" E52 SMILES "OpenEye OEToolkits" 2.0.7 "CC(CO)(CO)NC(=O)C12[CH]3=[CH]4[Ru]3156([CH]4=[CH]52)(n7c8ccc(cc8c9c7c1c(c2c9C(=O)N(C2=O)C)C=C(C=[N]61)F)O)C#O" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E52 "Create component" 2008-04-22 RCSB E52 "Modify descriptor" 2023-09-23 RCSB #