data_FLL # _chem_comp.id FLL _chem_comp.name "OCTAHEDRAL RU-PYRIDOCARBAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H17 Cl F N5 O4 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2009-01-29 _chem_comp.pdbx_modified_date 2026-09-16 _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 667.008 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3FXZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type "metal-containing ligand" # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 FLL F2 F2 F 0 1 N N N N N N 5.680 6.848 3.235 5.708 -0.631 -1.264 F2 FLL 1 FLL C38 C38 C 0 1 Y N N N N N 5.709 5.751 2.581 4.376 -0.792 -1.148 C38 FLL 2 FLL C39 C39 C 0 1 Y N N N N N 4.960 5.609 1.469 3.733 -0.347 0.011 C39 FLL 3 FLL N23 N23 N 0 1 Y N N N N N 4.961 4.479 0.801 2.428 -0.461 0.202 N23 FLL 4 FLL RU20 RU20 RU ? 0 N N N N N N 3.939 3.832 -0.988 0.977 0.426 2.286 RU20 FLL 5 FLL N21 N21 N -1 1 Y N N N N N 5.080 2.003 -0.710 -0.390 -0.768 0.541 N21 FLL 6 FLL N16 N16 N 0 1 Y N N N N N 2.998 5.764 -1.280 2.525 2.263 2.449 N16 FLL 7 FLL C11 C11 C 0 1 Y N N N N N 3.212 6.582 -2.296 3.825 2.074 2.708 C11 FLL 8 FLL C12 C12 C 0 1 Y N N N N N 2.179 7.222 -2.882 4.657 3.042 3.225 C12 FLL 9 FLL C10 C10 C 0 1 Y N N N N N 0.918 7.023 -2.388 4.135 4.280 3.495 C10 FLL 10 FLL C9 C9 C 0 1 Y N N N N N 0.727 6.212 -1.326 2.799 4.509 3.242 C9 FLL 11 FLL C8 C8 C 0 1 Y N N N N N 1.817 5.571 -0.766 2.026 3.479 2.726 C8 FLL 12 FLL C7 C7 C 0 1 N N N N N N 1.689 4.674 0.366 0.598 3.653 2.431 C7 FLL 13 FLL C13 C13 C -1 1 N N N N N N 3.031 3.138 -2.803 0.048 -1.106 2.842 C13 FLL 14 FLL O14 O14 O 1 1 N N N N N N 2.552 2.778 -3.749 -0.547 -2.105 3.211 O14 FLL 15 FLL N15 N15 N 0 1 N N N N N N 2.024 3.381 -0.046 -0.080 2.734 1.876 N15 FLL 16 FLL C18 C18 C 0 1 Y N N N N N 1.240 2.305 0.019 -1.450 2.913 1.525 C18 FLL 17 FLL C19 C19 C 0 1 Y N N N N N 1.820 1.062 0.350 -2.386 3.719 2.169 C19 FLL 18 FLL C3 C3 C 0 1 Y N N N N N 1.028 -0.098 0.426 -3.676 3.828 1.680 C3 FLL 19 FLL C4 C4 C 0 1 Y N N N N N -0.354 -0.031 0.171 -4.032 3.201 0.512 C4 FLL 20 FLL C6 C6 C 0 1 Y N N N N N -0.944 1.196 -0.174 -3.103 2.449 -0.164 C6 FLL 21 FLL C5 C5 C 0 1 Y N N N N N -0.151 2.355 -0.255 -1.813 2.325 0.320 C5 FLL 22 FLL CL17 CL17 CL -1 0 N N N N N N 5.984 4.533 -2.303 -0.412 1.057 4.164 CL17 FLL 23 FLL C37 C37 C 0 1 Y N N N N N 6.512 4.716 2.987 3.649 -1.374 -2.131 C37 FLL 24 FLL C36 C36 C 0 1 Y N N N N N 6.577 3.557 2.285 2.259 -1.524 -1.968 C36 FLL 25 FLL C40 C40 C 0 1 Y N N N N N 5.740 3.451 1.159 1.686 -1.051 -0.777 C40 FLL 26 FLL C35 C35 C 0 1 Y N N N N N 7.425 2.487 2.588 1.396 -2.125 -2.938 C35 FLL 27 FLL C34 C34 C 0 1 N N N N N N 8.350 2.300 3.593 1.670 -2.717 -4.276 C34 FLL 28 FLL N22 N22 N 0 1 N N N N N N 8.854 1.109 3.386 0.455 -3.155 -4.777 N22 FLL 29 FLL O42 O42 O 0 1 N N N N N N 8.652 3.097 4.502 2.731 -2.824 -4.866 O42 FLL 30 FLL C32 C32 C 0 1 Y N N N N N 7.479 1.329 1.783 0.013 -2.241 -2.701 C32 FLL 31 FLL C33 C33 C 0 1 N N N N N N 8.383 0.467 2.351 -0.579 -2.907 -3.895 C33 FLL 32 FLL O41 O41 O 0 1 N N N N N N 8.667 -0.692 2.001 -1.741 -3.204 -4.117 O41 FLL 33 FLL C31 C31 C 0 1 Y N N N N N 6.671 1.260 0.625 -0.546 -1.766 -1.506 C31 FLL 34 FLL C24 C24 C 0 1 Y N N N N N 5.769 2.293 0.364 0.287 -1.185 -0.574 C24 FLL 35 FLL C30 C30 C 0 1 Y N N N N N 6.535 0.412 -0.436 -1.877 -1.721 -0.943 C30 FLL 36 FLL C25 C25 C 0 1 Y N N N N N 5.538 0.910 -1.203 -1.748 -1.103 0.324 C25 FLL 37 FLL C29 C29 C 0 1 Y N N N N N 7.227 -0.729 -0.803 -3.134 -2.139 -1.381 C29 FLL 38 FLL C28 C28 C 0 1 Y N N N N N 6.863 -1.408 -1.986 -4.225 -1.937 -0.569 C28 FLL 39 FLL O1 O1 O 0 1 N N N N N N 7.493 -2.440 -2.328 -5.437 -2.367 -1.049 O1 FLL 40 FLL C27 C27 C 0 1 Y N N N N N 5.801 -0.905 -2.768 -4.086 -1.322 0.684 C27 FLL 41 FLL C26 C26 C 0 1 Y N N N N N 5.134 0.271 -2.359 -2.858 -0.904 1.136 C26 FLL 42 FLL H39 H39 H 0 1 N N N N N N 4.353 6.433 1.124 4.249 0.051 0.679 H39 FLL 43 FLL H11 H11 H 0 1 N N N N N N 4.217 6.739 -2.658 4.188 1.227 2.534 H11 FLL 44 FLL H12 H12 H 0 1 N N N N N N 2.344 7.878 -3.724 5.567 2.856 3.388 H12 FLL 45 FLL H10 H10 H 0 1 N N N N N N 0.075 7.516 -2.849 4.680 4.964 3.848 H10 FLL 46 FLL H9 H9 H 0 1 N N N N N N -0.263 6.066 -0.919 2.418 5.343 3.417 H9 FLL 47 FLL H7 H7 H 0 1 N N N N N N 1.385 4.958 1.363 0.196 4.479 2.656 H7 FLL 48 FLL H19 H19 H 0 1 N N N N N N 2.880 1.001 0.547 -2.161 4.141 2.981 H19 FLL 49 FLL H3 H3 H 0 1 N N N N N N 1.483 -1.044 0.681 -4.309 4.347 2.148 H3 FLL 50 FLL H4 H4 H 0 1 N N N N N N -0.960 -0.922 0.240 -4.910 3.288 0.176 H4 FLL 51 FLL H6 H6 H 0 1 N N N N N N -2.003 1.249 -0.377 -3.343 2.015 -0.966 H6 FLL 52 FLL H5 H5 H 0 1 N N N N N N -0.607 3.295 -0.529 -1.187 1.800 -0.147 H5 FLL 53 FLL H37 H37 H 0 1 N N N N N N 7.104 4.826 3.883 4.061 -1.677 -2.907 H37 FLL 54 FLL HN22 HN22 H 0 0 N N N N N N 9.554 0.717 3.982 0.361 -3.542 -5.562 HN22 FLL 55 FLL H29 H29 H 0 1 N N N N N N 8.037 -1.096 -0.191 -3.231 -2.549 -2.214 H29 FLL 56 FLL HO1 HO1 H 0 1 N N N N N N 7.131 -2.778 -3.139 -6.061 -2.202 -0.481 HO1 FLL 57 FLL H27 H27 H 0 1 N N N N N N 5.501 -1.415 -3.671 -4.849 -1.193 1.226 H27 FLL 58 FLL H26 H26 H 0 1 N N N N N N 4.317 0.666 -2.944 -2.770 -0.490 1.976 H26 FLL 59 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag FLL F2 C38 SING N N 1 N N FLL C38 C37 DOUB Y N 2 N N FLL C39 C38 SING Y N 3 N N FLL N23 C39 DOUB Y N 4 N N FLL N23 C40 SING Y N 5 N N FLL RU20 N23 SING N N 6 Y N FLL RU20 N16 SING N N 7 Y N FLL RU20 N21 SING N N 8 Y N FLL N21 C25 SING Y N 9 N N FLL N21 C24 SING Y N 10 N N FLL N16 C11 SING Y N 11 N N FLL C11 C12 DOUB Y N 12 N N FLL C10 C12 SING Y N 13 N N FLL C9 C10 DOUB Y N 14 N N FLL C8 N16 DOUB Y N 15 N N FLL C8 C9 SING Y N 16 N N FLL C7 C8 SING N N 17 N N FLL C13 RU20 SING N N 18 Y N FLL O14 C13 TRIP N N 19 N N FLL N15 RU20 SING N N 20 Y N FLL N15 C7 DOUB N N 21 N N FLL C18 N15 SING N N 22 N N FLL C18 C19 SING Y N 23 N N FLL C3 C19 DOUB Y N 24 N N FLL C4 C3 SING Y N 25 N N FLL C6 C4 DOUB Y N 26 N N FLL C6 C5 SING Y N 27 N N FLL C5 C18 DOUB Y N 28 N N FLL CL17 RU20 SING N N 29 Y N FLL C36 C37 SING Y N 30 N N FLL C36 C35 SING Y N 31 N N FLL C40 C36 DOUB Y N 32 N N FLL C35 C34 SING N N 33 N N FLL C34 O42 DOUB N N 34 N N FLL C34 N22 SING N N 35 N N FLL C32 C35 DOUB Y N 36 N N FLL C32 C33 SING N N 37 N N FLL C33 N22 SING N N 38 N N FLL C33 O41 DOUB N N 39 N N FLL C31 C32 SING Y N 40 N N FLL C24 C40 SING Y N 41 N N FLL C24 C31 DOUB Y N 42 N N FLL C30 C31 SING Y N 43 N N FLL C30 C29 SING Y N 44 N N FLL C25 C30 DOUB Y N 45 N N FLL C28 C29 DOUB Y N 46 N N FLL C28 O1 SING N N 47 N N FLL C27 C28 SING Y N 48 N N FLL C26 C25 SING Y N 49 N N FLL C26 C27 DOUB Y N 50 N N FLL C39 H39 SING N N 51 N N FLL C11 H11 SING N N 52 N N FLL C12 H12 SING N N 53 N N FLL C10 H10 SING N N 54 N N FLL C9 H9 SING N N 55 N N FLL C7 H7 SING N N 56 N N FLL C19 H19 SING N N 57 N N FLL C3 H3 SING N N 58 N N FLL C4 H4 SING N N 59 N N FLL C6 H6 SING N N 60 N N FLL C5 H5 SING N N 61 N N FLL C37 H37 SING N N 62 N N FLL N22 HN22 SING N N 63 N N FLL C29 H29 SING N N 64 N N FLL O1 HO1 SING N N 65 N N FLL C27 H27 SING N N 66 N N FLL C26 H26 SING N N 67 N N # 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 FLL SMILES ACDLabs 14.52 "Oc1cc2c3c4c5n(cc(F)cc5c5c3C(=O)NC5=O)[Ru]3(Cl)(C#[O+])(n5ccccc5C=N3c3ccccc3)n4c2cc1" FLL InChI InChI 1.06 "InChI=1S/C17H8FN3O3.C12H10N2.CO.ClH.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6;1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12;1-2;;/h1-5H,(H3,19,20,21,22,23,24);1-10H;;1H;/q;;+1;;+2/p-2" FLL InChIKey InChI 1.06 UTRAXQWTIHVSBM-UHFFFAOYSA-L FLL SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2n([Ru](Cl)C#[O+])c3c4ncc(F)cc4c5C(=O)NC(=O)c5c3c2c1.c6ccc(cc6)N=Cc7ccccn7" FLL SMILES CACTVS 3.385 "Oc1ccc2n([Ru](Cl)C#[O+])c3c4ncc(F)cc4c5C(=O)NC(=O)c5c3c2c1.c6ccc(cc6)N=Cc7ccccn7" FLL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[N]2=CC3=[N]([Ru]24(n5c6ccc(cc6c7c5c8c(c9c7C(=O)NC9=O)C=C(C=[N]48)F)O)(C#[O+])Cl)C=CC=C3" FLL SMILES "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[N]2=CC3=[N]([Ru]24(n5c6ccc(cc6c7c5c8c(c9c7C(=O)NC9=O)C=C(C=[N]48)F)O)(C#[O+])Cl)C=CC=C3" # 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 FLL "SYSTEMATIC NAME" ACDLabs 14.52 "(OC-6-25-A)-(carbonyl-kappaC)chlorido[(12S)-3-fluoro-9-hydroxy-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ido-kappa~2~N~1~,N~12~][N-phenyl-1-(pyridin-2-yl-kappaN)methanimine-kappaN]ruthenium(1+)" FLL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[9-chloranyl-16'-fluoranyl-5'-oxidanyl-10',12'-bis(oxidanylidene)-8-phenyl-spiro[1$l^{4},8$l^{4}-diaza-9$l^{6}-ruthenabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-9,21'-1,11,18$l^{4}-triaza-21$l^{6}-ruthenahexacyclo[16.2.1.0^{2,7}.0^{8,20}.0^{9,13}.0^{14,19}]henicosa-2(7),3,5,8(20),9(13),14(19),15,17-octaene]-9-yl]methylidyneoxidanium" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance 1 FLL RU20 6 octahedron octahedral OCT FindGeo 1 FLL RU20 6 octahedral octahedral OCT MetalCoord # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id FLL _pdbx_chem_comp_atom_coordination_sphere.atom_id RU20 _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Ru,C,Cl,N,N,N,N}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FLL "Create component" 2009-01-29 RCSB FLL "Modify descriptor" 2023-09-23 RCSB FLL "Other modification" 2026-07-08 RCSB FLL "Other modification" 2026-07-17 RCSB FLL "Other modification" 2026-07-31 RCSB FLL "Other modification" 2026-09-16 RCSB #