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 H18 Cl F N5 O4 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-29 _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 668.016 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FLL _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 Y _chem_comp.pdbx_model_coordinates_db_code 3FXZ _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 FLL F2 F2 F 0 1 N N N 5.680 6.848 3.235 ? ? ? F2 FLL 1 FLL C38 C38 C 0 1 N N N 5.709 5.751 2.581 ? ? ? C38 FLL 2 FLL C39 C39 C 0 1 N N N 4.960 5.609 1.469 ? ? ? C39 FLL 3 FLL N23 N23 N 0 1 N N N 4.961 4.479 0.801 ? ? ? N23 FLL 4 FLL RU20 RU20 RU 0 0 N N N 3.939 3.832 -0.988 ? ? ? RU20 FLL 5 FLL N21 N21 N 0 1 N N N 5.080 2.003 -0.710 ? ? ? N21 FLL 6 FLL N16 N16 N 0 1 Y N N 2.998 5.764 -1.280 ? ? ? N16 FLL 7 FLL C11 C11 C 0 1 Y N N 3.212 6.582 -2.296 ? ? ? C11 FLL 8 FLL C12 C12 C 0 1 Y N N 2.179 7.222 -2.882 ? ? ? C12 FLL 9 FLL C10 C10 C 0 1 Y N N 0.918 7.023 -2.388 ? ? ? C10 FLL 10 FLL C9 C9 C 0 1 Y N N 0.727 6.212 -1.326 ? ? ? C9 FLL 11 FLL C8 C8 C 0 1 Y N N 1.817 5.571 -0.766 ? ? ? C8 FLL 12 FLL C7 C7 C 0 1 N N N 1.689 4.674 0.366 ? ? ? C7 FLL 13 FLL C13 C13 C 0 1 N N N 3.031 3.138 -2.803 ? ? ? C13 FLL 14 FLL O14 O14 O 0 1 N N N 2.552 2.778 -3.749 ? ? ? O14 FLL 15 FLL N15 N15 N 0 1 N N N 2.024 3.381 -0.046 ? ? ? N15 FLL 16 FLL C18 C18 C 0 1 Y N N 1.240 2.305 0.019 ? ? ? C18 FLL 17 FLL C19 C19 C 0 1 Y N N 1.820 1.062 0.350 ? ? ? C19 FLL 18 FLL C3 C3 C 0 1 Y N N 1.028 -0.098 0.426 ? ? ? C3 FLL 19 FLL C4 C4 C 0 1 Y N N -0.354 -0.031 0.171 ? ? ? C4 FLL 20 FLL C6 C6 C 0 1 Y N N -0.944 1.196 -0.174 ? ? ? C6 FLL 21 FLL C5 C5 C 0 1 Y N N -0.151 2.355 -0.255 ? ? ? C5 FLL 22 FLL CL17 CL17 CL 0 0 N N N 5.984 4.533 -2.303 ? ? ? CL17 FLL 23 FLL C37 C37 C 0 1 N N N 6.512 4.716 2.987 ? ? ? C37 FLL 24 FLL C36 C36 C 0 1 N N N 6.577 3.557 2.285 ? ? ? C36 FLL 25 FLL C40 C40 C 0 1 N N N 5.740 3.451 1.159 ? ? ? C40 FLL 26 FLL C35 C35 C 0 1 N N N 7.425 2.487 2.588 ? ? ? C35 FLL 27 FLL C34 C34 C 0 1 N N N 8.350 2.300 3.593 ? ? ? C34 FLL 28 FLL N22 N22 N 0 1 N N N 8.854 1.109 3.386 ? ? ? N22 FLL 29 FLL O42 O42 O 0 1 N N N 8.652 3.097 4.502 ? ? ? O42 FLL 30 FLL C32 C32 C 0 1 N N N 7.479 1.329 1.783 ? ? ? C32 FLL 31 FLL C33 C33 C 0 1 N N N 8.383 0.467 2.351 ? ? ? C33 FLL 32 FLL O41 O41 O 0 1 N N N 8.667 -0.692 2.001 ? ? ? O41 FLL 33 FLL C31 C31 C 0 1 N N N 6.671 1.260 0.625 ? ? ? C31 FLL 34 FLL C24 C24 C 0 1 N N N 5.769 2.293 0.364 ? ? ? C24 FLL 35 FLL C30 C30 C 0 1 N N N 6.535 0.412 -0.436 ? ? ? C30 FLL 36 FLL C25 C25 C 0 1 N N N 5.538 0.910 -1.203 ? ? ? C25 FLL 37 FLL C29 C29 C 0 1 N N N 7.227 -0.729 -0.803 ? ? ? C29 FLL 38 FLL C28 C28 C 0 1 N N N 6.863 -1.408 -1.986 ? ? ? C28 FLL 39 FLL O1 O1 O 0 1 N N N 7.493 -2.440 -2.328 ? ? ? O1 FLL 40 FLL C27 C27 C 0 1 N N N 5.801 -0.905 -2.768 ? ? ? C27 FLL 41 FLL C26 C26 C 0 1 N N N 5.134 0.271 -2.359 ? ? ? C26 FLL 42 FLL H39 H39 H 0 1 N N N 4.353 6.433 1.124 ? ? ? H39 FLL 43 FLL H11 H11 H 0 1 N N N 4.217 6.739 -2.658 ? ? ? H11 FLL 44 FLL H12 H12 H 0 1 N N N 2.344 7.878 -3.724 ? ? ? H12 FLL 45 FLL H10 H10 H 0 1 N N N 0.075 7.516 -2.849 ? ? ? H10 FLL 46 FLL H9 H9 H 0 1 N N N -0.263 6.066 -0.919 ? ? ? H9 FLL 47 FLL H7 H7 H 0 1 N N N 2.368 4.994 1.170 ? ? ? H7 FLL 48 FLL H7A H7A H 0 1 N N N 0.652 4.688 0.734 ? ? ? H7A FLL 49 FLL H19 H19 H 0 1 N N N 2.880 1.001 0.547 ? ? ? H19 FLL 50 FLL H3 H3 H 0 1 N N N 1.483 -1.044 0.681 ? ? ? H3 FLL 51 FLL H4 H4 H 0 1 N N N -0.960 -0.922 0.240 ? ? ? H4 FLL 52 FLL H6 H6 H 0 1 N N N -2.003 1.249 -0.377 ? ? ? H6 FLL 53 FLL H5 H5 H 0 1 N N N -0.607 3.295 -0.529 ? ? ? H5 FLL 54 FLL H37 H37 H 0 1 N N N 7.104 4.826 3.883 ? ? ? H37 FLL 55 FLL HN22 HN22 H 0 0 N N N 9.554 0.717 3.982 ? ? ? HN22 FLL 56 FLL H29 H29 H 0 1 N N N 8.037 -1.096 -0.191 ? ? ? H29 FLL 57 FLL HO1 HO1 H 0 1 N N N 7.131 -2.778 -3.139 ? ? ? HO1 FLL 58 FLL H27 H27 H 0 1 N N N 5.501 -1.415 -3.671 ? ? ? H27 FLL 59 FLL H26 H26 H 0 1 N N N 4.317 0.666 -2.944 ? ? ? H26 FLL 60 # 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 FLL F2 C38 SING N N 1 FLL C38 C37 SING N N 2 FLL C39 C38 DOUB N N 3 FLL N23 C39 SING N N 4 FLL N23 C40 SING N N 5 FLL RU20 N23 SING N N 6 FLL RU20 N16 SING N N 7 FLL RU20 N21 SING N N 8 FLL N21 C25 DOUB N N 9 FLL N21 C24 SING N N 10 FLL N16 C11 SING Y N 11 FLL C11 C12 DOUB Y N 12 FLL C10 C12 SING Y N 13 FLL C9 C10 DOUB Y N 14 FLL C8 N16 DOUB Y N 15 FLL C8 C9 SING Y N 16 FLL C7 C8 SING N N 17 FLL C13 RU20 SING N N 18 FLL O14 C13 TRIP N N 19 FLL N15 RU20 SING N N 20 FLL N15 C7 SING N N 21 FLL C18 N15 SING N N 22 FLL C18 C19 SING Y N 23 FLL C3 C19 DOUB Y N 24 FLL C4 C3 SING Y N 25 FLL C6 C4 DOUB Y N 26 FLL C6 C5 SING Y N 27 FLL C5 C18 DOUB Y N 28 FLL CL17 RU20 SING N N 29 FLL C36 C37 DOUB N N 30 FLL C36 C35 SING N N 31 FLL C40 C36 SING N N 32 FLL C35 C34 SING N N 33 FLL C34 O42 DOUB N N 34 FLL C34 N22 SING N N 35 FLL C32 C35 DOUB N N 36 FLL C32 C33 SING N N 37 FLL C33 N22 SING N N 38 FLL C33 O41 DOUB N N 39 FLL C31 C32 SING N N 40 FLL C24 C40 DOUB N N 41 FLL C24 C31 SING N N 42 FLL C30 C31 DOUB N N 43 FLL C30 C29 SING N N 44 FLL C25 C30 SING N N 45 FLL C28 C29 DOUB N N 46 FLL C28 O1 SING N N 47 FLL C27 C28 SING N N 48 FLL C26 C25 SING N N 49 FLL C26 C27 DOUB N N 50 FLL C39 H39 SING N N 51 FLL C11 H11 SING N N 52 FLL C12 H12 SING N N 53 FLL C10 H10 SING N N 54 FLL C9 H9 SING N N 55 FLL C7 H7 SING N N 56 FLL C7 H7A SING N N 57 FLL C19 H19 SING N N 58 FLL C3 H3 SING N N 59 FLL C4 H4 SING N N 60 FLL C6 H6 SING N N 61 FLL C5 H5 SING N N 62 FLL C37 H37 SING N N 63 FLL N22 HN22 SING N N 64 FLL C29 H29 SING N N 65 FLL O1 HO1 SING N N 66 FLL C27 H27 SING N N 67 FLL C26 H26 SING N N 68 # 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 InChI InChI 1.06 "InChI=1S/C17H8FN3O3.C12H11N2.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);1-9H,10H2;;1H;/q;-1;;;+3/p-2" FLL InChIKey InChI 1.06 CKLLNPJPVSFCGU-UHFFFAOYSA-L FLL SMILES_CANONICAL CACTVS 3.385 "OC1=CC2=C3C(=C4N(C=C(F)C=C4C5=C3C(=O)NC5=O)[Ru](Cl)N(Cc6ccccn6)c7ccccc7)N=C2C=C1.[C-]#[O+]" FLL SMILES CACTVS 3.385 "OC1=CC2=C3C(=C4N(C=C(F)C=C4C5=C3C(=O)NC5=O)[Ru](Cl)N(Cc6ccccn6)c7ccccc7)N=C2C=C1.[C-]#[O+]" FLL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CC3=[N]([Ru]24(N5C=C(C=C6C5=C7[N]4=C8C=CC(=CC8=C7C9=C6C(=O)NC9=O)O)F)(C#O)Cl)C=CC=C3" FLL SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CC3=[N]([Ru]24(N5C=C(C=C6C5=C7[N]4=C8C=CC(=CC8=C7C9=C6C(=O)NC9=O)O)F)(C#O)Cl)C=CC=C3" # 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 #