data_JM1 # _chem_comp.id JM1 _chem_comp.name "FLUORINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COMPLEX" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H12 F N3 O3 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2007-01-17 _chem_comp.pdbx_modified_date 2026-08-27 _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 498.428 _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 ? _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 JM1 F29 F29 F 0 1 N N N N N N -23.885 -38.540 -4.637 -5.069 -0.168 -1.726 F29 JM1 1 JM1 C20 C20 C 0 1 Y N N N N N -23.500 -37.419 -3.808 -3.844 -0.190 -1.167 C20 JM1 2 JM1 C21 C21 C 0 1 Y N N N N N -23.573 -37.581 -2.418 -3.466 0.749 -0.263 C21 JM1 3 JM1 C29 C29 C 0 1 Y N N N N N -23.219 -36.478 -1.658 -2.175 0.692 0.299 C29 JM1 4 JM1 C4 C4 C 0 1 Y N N N N N -23.224 -36.419 -0.247 -1.657 1.618 1.261 C4 JM1 5 JM1 C8 C8 C 0 1 N N N N N N -23.567 -37.404 0.702 -2.257 2.816 1.906 C8 JM1 6 JM1 O9 O9 O 0 1 N N N N N N -24.016 -38.526 0.454 -3.368 3.293 1.755 O9 JM1 7 JM1 N7 N7 N 0 1 N N N N N N -23.493 -36.891 1.978 -1.295 3.336 2.757 N7 JM1 8 JM1 C5 C5 C 0 1 N N N N N N -23.101 -35.583 1.796 -0.130 2.591 2.731 C5 JM1 9 JM1 O6 O6 O 0 1 N N N N N N -22.952 -34.842 2.706 0.859 2.849 3.396 O6 JM1 10 JM1 C19 C19 C 0 1 Y N N N N N -23.120 -36.270 -4.470 -2.946 -1.202 -1.528 C19 JM1 11 JM1 N18 N18 N 0 1 Y N N N N N -22.794 -35.193 -3.729 -1.727 -1.284 -1.023 N18 JM1 12 JM1 RU12 RU12 RU ? 0 N N N N N N -22.271 -33.329 -4.391 0.063 -2.636 -1.554 RU12 JM1 13 JM1 C11 C11 C -1 1 N N N N N N -20.331 -33.659 -4.659 -0.471 -3.968 -0.387 C11 JM1 14 JM1 O10 O10 O 1 1 N N N N N N -19.298 -33.949 -4.778 -0.822 -4.848 0.381 O10 JM1 15 JM1 C17 C17 C -1 1 N N N N N N -23.816 -31.855 -4.680 0.269 -1.758 -3.542 C17 JM1 16 JM1 C16 C16 C 0 1 N N N N N N -24.097 -32.968 -5.472 -0.364 -3.011 -3.668 C16 JM1 17 JM1 C15 C15 C 0 1 N N N N N N -23.054 -33.159 -6.387 0.527 -3.998 -3.195 C15 JM1 18 JM1 C14 C14 C 0 1 N N N N N N -22.131 -32.158 -6.162 1.712 -3.354 -2.781 C14 JM1 19 JM1 C13 C13 C 0 1 N N N N N N -22.576 -31.361 -5.106 1.550 -1.970 -2.992 C13 JM1 20 JM1 N22 N22 N -1 1 Y N N N N N -22.141 -33.096 -2.338 0.858 -1.437 0.072 N22 JM1 21 JM1 C31 C31 C 0 1 Y N N N N N -22.534 -34.203 -1.635 -0.031 -0.457 0.418 C31 JM1 22 JM1 C12 C12 C 0 1 Y N N N N N -22.860 -35.332 -2.347 -1.337 -0.351 -0.114 C12 JM1 23 JM1 C30 C30 C 0 1 Y N N N N N -22.484 -34.078 -0.251 0.480 0.427 1.341 C30 JM1 24 JM1 C3 C3 C 0 1 Y N N N N N -22.876 -35.253 0.449 -0.346 1.477 1.768 C3 JM1 25 JM1 C24 C24 C 0 1 Y N N N N N -22.081 -32.748 -0.018 1.823 -0.037 1.614 C24 JM1 26 JM1 C23 C23 C 0 1 Y N N N N N -21.895 -32.153 -1.294 2.023 -1.190 0.814 C23 JM1 27 JM1 C28 C28 C 0 1 Y N N N N N -21.468 -30.838 -1.419 3.226 -1.892 0.836 C28 JM1 28 JM1 C27 C27 C 0 1 Y N N N N N -21.265 -30.137 -0.246 4.230 -1.431 1.667 C27 JM1 29 JM1 C26 C26 C 0 1 Y N N N N N -21.394 -30.682 1.031 4.053 -0.288 2.470 C26 JM1 30 JM1 C25 C25 C 0 1 Y N N N N N -21.835 -32.005 1.160 2.856 0.413 2.449 C25 JM1 31 JM1 H21 H21 H 0 1 N N N N N N -23.887 -38.510 -1.966 -4.051 1.426 -0.012 H21 JM1 32 JM1 HN7 HN7 H 0 1 N N N N N N -23.681 -37.361 2.840 -1.417 4.056 3.251 HN7 JM1 33 JM1 H19 H19 H 0 1 N N N N N N -23.085 -36.235 -5.549 -3.216 -1.850 -2.158 H19 JM1 34 JM1 H17 H17 H 0 1 N N N N N N -24.321 -31.591 -3.739 -0.099 -0.926 -3.781 H17 JM1 35 JM1 H16 H16 H 0 1 N N N N N N -24.861 -33.723 -5.236 -1.229 -3.163 -4.006 H16 JM1 36 JM1 H15 H15 H 0 1 N N N N N N -22.885 -34.072 -6.977 0.361 -4.924 -3.166 H15 JM1 37 JM1 H14 H14 H 0 1 N N N N N N -21.107 -32.145 -6.563 2.474 -3.774 -2.422 H14 JM1 38 JM1 H13 H13 H 0 1 N N N N N N -21.969 -30.619 -4.567 2.187 -1.304 -2.803 H13 JM1 39 JM1 H28 H28 H 0 1 N N N N N N -21.303 -30.385 -2.386 3.347 -2.652 0.304 H28 JM1 40 JM1 H27 H27 H 0 1 N N N N N N -20.988 -29.096 -0.323 5.049 -1.892 1.695 H27 JM1 41 JM1 H26 H26 H 0 1 N N N N N N -21.158 -30.094 1.906 4.756 0.003 3.027 H26 JM1 42 JM1 H25 H25 H 0 1 N N N N N N -21.983 -32.447 2.134 2.743 1.170 2.983 H25 JM1 43 # 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 JM1 F29 C20 SING N N 1 N N JM1 C20 C19 DOUB Y N 2 N N JM1 C20 C21 SING Y N 3 N N JM1 C21 C29 DOUB Y N 4 N N JM1 C21 H21 SING N N 5 N N JM1 C29 C12 SING Y N 6 N N JM1 C29 C4 SING Y N 7 N N JM1 C4 C3 DOUB Y N 8 N N JM1 C4 C8 SING N N 9 N N JM1 C8 O9 DOUB N N 10 N N JM1 C8 N7 SING N N 11 N N JM1 N7 C5 SING N N 12 N N JM1 N7 HN7 SING N N 13 N N JM1 C5 C3 SING N N 14 N N JM1 C5 O6 DOUB N N 15 N N JM1 C19 N18 SING Y N 16 N N JM1 C19 H19 SING N N 17 N N JM1 N18 RU12 SING N N 18 Y N JM1 N18 C12 DOUB Y N 19 N N JM1 RU12 C15 SING N N 20 Y Y JM1 RU12 C14 SING N N 21 Y Y JM1 RU12 C16 SING N N 22 Y Y JM1 RU12 C13 SING N N 23 Y Y JM1 RU12 C17 SING N N 24 Y Y JM1 RU12 C11 SING N N 25 Y N JM1 RU12 N22 SING N N 26 Y N JM1 C11 O10 TRIP N N 27 N N JM1 C17 C16 SING Y N 28 N N JM1 C17 C13 SING Y N 29 N N JM1 C17 H17 SING N N 30 N N JM1 C16 C15 DOUB Y N 31 N N JM1 C16 H16 SING N N 32 N N JM1 C15 C14 SING Y N 33 N N JM1 C15 H15 SING N N 34 N N JM1 C14 C13 DOUB Y N 35 N N JM1 C14 H14 SING N N 36 N N JM1 C13 H13 SING N N 37 N N JM1 N22 C31 SING Y N 38 N N JM1 N22 C23 SING Y N 39 N N JM1 C31 C12 SING Y N 40 N N JM1 C31 C30 DOUB Y N 41 N N JM1 C30 C24 SING Y N 42 N N JM1 C30 C3 SING Y N 43 N N JM1 C24 C23 SING Y N 44 N N JM1 C24 C25 DOUB Y N 45 N N JM1 C23 C28 DOUB Y N 46 N N JM1 C28 C27 SING Y N 47 N N JM1 C28 H28 SING N N 48 N N JM1 C27 C26 DOUB Y N 49 N N JM1 C27 H27 SING N N 50 N N JM1 C26 C25 SING Y N 51 N N JM1 C26 H26 SING N N 52 N N JM1 C25 H25 SING N N 53 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 JM1 SMILES ACDLabs 14.52 "O=C1NC(=O)c2c1c1c3c4n(cc(F)cc42)[Ru]2456(C#[O+])([CH]7=[CH]2[CH]4=[CH]5C76)n3c2ccccc12" JM1 InChI InChI 1.06 "InChI=1S/C17H8FN3O2.C5H5.CO.Ru/c18-7-5-9-12-13(17(23)21-16(12)22)11-8-3-1-2-4-10(8)20-15(11)14(9)19-6-7;1-2-4-5-3-1;1-2;/h1-6H,(H2,19,20,21,22,23);1-5H;;/q;;2*+1/p-1" JM1 InChIKey InChI 1.06 IGUXRLCWWSQJKI-UHFFFAOYSA-M JM1 SMILES_CANONICAL CACTVS 3.385 "Fc1cnc2c(c1)c3C(=O)NC(=O)c3c4c5ccccc5n([Ru](C#[O+])C6C=CC=C6)c24" JM1 SMILES CACTVS 3.385 "Fc1cnc2c(c1)c3C(=O)NC(=O)c3c4c5ccccc5n([Ru](C#[O+])C6C=CC=C6)c24" JM1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c3c4n2[Ru]5678([CH]9=[CH]5C6[CH]7=[CH]89)([N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+]" JM1 SMILES "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c3c4n2[Ru]5678([CH]9=[CH]5C6[CH]7=[CH]89)([N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+]" # _pdbx_chem_comp_identifier.comp_id JM1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 14.52 _pdbx_chem_comp_identifier.identifier "(carbonyl-kappaC)[(1,2,3,4,5-eta)-cyclopentadienyl][(12S)-3-fluoro-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ido-kappa~2~N~1~,N~12~]ruthenium(1+)" # _pdbx_chem_comp_atom_coordination.geometry_id 1 _pdbx_chem_comp_atom_coordination.comp_id JM1 _pdbx_chem_comp_atom_coordination.atom_id RU12 _pdbx_chem_comp_atom_coordination.number 8 _pdbx_chem_comp_atom_coordination.geometry_calculated sandwich_5_3 _pdbx_chem_comp_atom_coordination.geometry_generic "sandwich 5 3" _pdbx_chem_comp_atom_coordination.geometry_abbr SAN _pdbx_chem_comp_atom_coordination.provenance MetalCoord _pdbx_chem_comp_atom_coordination.representative_entry_id 2OI4 # _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 JM1 _pdbx_chem_comp_atom_coordination_sphere.atom_id RU12 _pdbx_chem_comp_atom_coordination_sphere.descriptor "@SAN{Ru,C,C,C,C,C,C,N,N}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 2OI4 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JM1 "Create component" 2007-01-17 RCSB JM1 "Modify name" 2018-04-18 RCSB JM1 "Other modification" 2026-07-08 RCSB JM1 "Other modification" 2026-07-17 RCSB JM1 "Other modification" 2026-07-31 RCSB JM1 "Modify aromatic_flag" 2026-08-27 RCSB #