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 1 _chem_comp.pdbx_initial_date 2007-01-17 _chem_comp.pdbx_modified_date 2018-04-18 _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 JM1 _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 ? _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 JM1 F29 F29 F 0 1 N N N -23.885 -38.540 -4.637 -23.885 -38.540 -4.637 F29 JM1 1 JM1 C20 C20 C 0 1 Y N N -23.500 -37.419 -3.808 -23.500 -37.419 -3.808 C20 JM1 2 JM1 C21 C21 C 0 1 Y N N -23.573 -37.581 -2.418 -23.573 -37.581 -2.418 C21 JM1 3 JM1 C29 C29 C 0 1 Y N N -23.219 -36.478 -1.658 -23.219 -36.478 -1.658 C29 JM1 4 JM1 C4 C4 C 0 1 Y N N -23.224 -36.419 -0.247 -23.224 -36.419 -0.247 C4 JM1 5 JM1 C8 C8 C 0 1 N N N -23.567 -37.404 0.702 -23.567 -37.404 0.702 C8 JM1 6 JM1 O9 O9 O 0 1 N N N -24.016 -38.526 0.454 -24.016 -38.526 0.454 O9 JM1 7 JM1 N7 N7 N 0 1 N N N -23.493 -36.891 1.978 -23.493 -36.891 1.978 N7 JM1 8 JM1 C5 C5 C 0 1 N N N -23.101 -35.583 1.796 -23.101 -35.583 1.796 C5 JM1 9 JM1 O6 O6 O 0 1 N N N -22.952 -34.842 2.706 -22.952 -34.842 2.706 O6 JM1 10 JM1 C19 C19 C 0 1 Y N N -23.120 -36.270 -4.470 -23.120 -36.270 -4.470 C19 JM1 11 JM1 N18 N18 N 0 1 Y N N -22.794 -35.193 -3.729 -22.794 -35.193 -3.729 N18 JM1 12 JM1 RU12 RU12 RU 0 0 N N N -22.271 -33.329 -4.391 -22.271 -33.329 -4.391 RU12 JM1 13 JM1 C11 C11 C 0 1 N N N -20.331 -33.659 -4.659 -20.331 -33.659 -4.659 C11 JM1 14 JM1 O10 O10 O 1 1 N N N -19.298 -33.949 -4.778 -19.298 -33.949 -4.778 O10 JM1 15 JM1 C17 C17 C 0 1 N N N -23.816 -31.855 -4.680 -23.816 -31.855 -4.680 C17 JM1 16 JM1 C16 C16 C 0 1 N N N -24.097 -32.968 -5.472 -24.097 -32.968 -5.472 C16 JM1 17 JM1 C15 C15 C 0 1 N N N -23.054 -33.159 -6.387 -23.054 -33.159 -6.387 C15 JM1 18 JM1 C14 C14 C 0 1 N N N -22.131 -32.158 -6.162 -22.131 -32.158 -6.162 C14 JM1 19 JM1 C13 C13 C 0 1 N N N -22.576 -31.361 -5.106 -22.576 -31.361 -5.106 C13 JM1 20 JM1 N22 N22 N 0 1 Y N N -22.141 -33.096 -2.338 -22.141 -33.096 -2.338 N22 JM1 21 JM1 C31 C31 C 0 1 Y N N -22.534 -34.203 -1.635 -22.534 -34.203 -1.635 C31 JM1 22 JM1 C12 C12 C 0 1 Y N N -22.860 -35.332 -2.347 -22.860 -35.332 -2.347 C12 JM1 23 JM1 C30 C30 C 0 1 Y N N -22.484 -34.078 -0.251 -22.484 -34.078 -0.251 C30 JM1 24 JM1 C3 C3 C 0 1 Y N N -22.876 -35.253 0.449 -22.876 -35.253 0.449 C3 JM1 25 JM1 C24 C24 C 0 1 Y N N -22.081 -32.748 -0.018 -22.081 -32.748 -0.018 C24 JM1 26 JM1 C23 C23 C 0 1 Y N N -21.895 -32.153 -1.294 -21.895 -32.153 -1.294 C23 JM1 27 JM1 C28 C28 C 0 1 Y N N -21.468 -30.838 -1.419 -21.468 -30.838 -1.419 C28 JM1 28 JM1 C27 C27 C 0 1 Y N N -21.265 -30.137 -0.246 -21.265 -30.137 -0.246 C27 JM1 29 JM1 C26 C26 C 0 1 Y N N -21.394 -30.682 1.031 -21.394 -30.682 1.031 C26 JM1 30 JM1 C25 C25 C 0 1 Y N N -21.835 -32.005 1.160 -21.835 -32.005 1.160 C25 JM1 31 JM1 H21 H21 H 0 1 N N N -23.887 -38.510 -1.966 -23.887 -38.510 -1.966 H21 JM1 32 JM1 HN7 HN7 H 0 1 N N N -23.681 -37.361 2.840 -23.681 -37.361 2.840 HN7 JM1 33 JM1 H19 H19 H 0 1 N N N -23.085 -36.235 -5.549 -23.085 -36.235 -5.549 H19 JM1 34 JM1 H17 H17 H 0 1 N N N -24.321 -31.591 -3.739 -24.321 -31.591 -3.739 H17 JM1 35 JM1 H16 H16 H 0 1 N N N -24.861 -33.723 -5.236 -24.861 -33.723 -5.236 H16 JM1 36 JM1 H15 H15 H 0 1 N N N -22.885 -34.072 -6.977 -22.885 -34.072 -6.977 H15 JM1 37 JM1 H14 H14 H 0 1 N N N -21.107 -32.145 -6.563 -21.107 -32.145 -6.563 H14 JM1 38 JM1 H13 H13 H 0 1 N N N -21.969 -30.619 -4.567 -21.969 -30.619 -4.567 H13 JM1 39 JM1 H28 H28 H 0 1 N N N -21.303 -30.385 -2.386 -21.303 -30.385 -2.385 H28 JM1 40 JM1 H27 H27 H 0 1 N N N -20.988 -29.096 -0.323 -20.987 -29.096 -0.323 H27 JM1 41 JM1 H26 H26 H 0 1 N N N -21.158 -30.094 1.906 -21.158 -30.094 1.906 H26 JM1 42 JM1 H25 H25 H 0 1 N N N -21.983 -32.447 2.134 -21.983 -32.447 2.134 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 JM1 F29 C20 SING N N 1 JM1 C20 C19 DOUB Y N 2 JM1 C20 C21 SING Y N 3 JM1 C21 C29 DOUB Y N 4 JM1 C21 H21 SING N N 5 JM1 C29 C12 SING Y N 6 JM1 C29 C4 SING Y N 7 JM1 C4 C3 DOUB Y N 8 JM1 C4 C8 SING N N 9 JM1 C8 O9 DOUB N N 10 JM1 C8 N7 SING N N 11 JM1 N7 C5 SING N N 12 JM1 N7 HN7 SING N N 13 JM1 C5 C3 SING N N 14 JM1 C5 O6 DOUB N N 15 JM1 C19 N18 SING Y N 16 JM1 C19 H19 SING N N 17 JM1 N18 RU12 SING N N 18 JM1 N18 C12 DOUB Y N 19 JM1 RU12 C15 SING N N 20 JM1 RU12 C14 SING N N 21 JM1 RU12 C16 SING N N 22 JM1 RU12 C13 SING N N 23 JM1 RU12 C17 SING N N 24 JM1 RU12 C11 SING N N 25 JM1 RU12 N22 SING N N 26 JM1 C11 O10 TRIP N N 27 JM1 C17 C16 SING N N 28 JM1 C17 C13 SING N N 29 JM1 C17 H17 SING N N 30 JM1 C16 C15 SING N N 31 JM1 C16 H16 SING N N 32 JM1 C15 C14 SING N N 33 JM1 C15 H15 SING N N 34 JM1 C14 C13 SING N N 35 JM1 C14 H14 SING N N 36 JM1 C13 H13 SING N N 37 JM1 N22 C31 SING Y N 38 JM1 N22 C23 SING Y N 39 JM1 C31 C12 SING Y N 40 JM1 C31 C30 DOUB Y N 41 JM1 C30 C24 SING Y N 42 JM1 C30 C3 SING Y N 43 JM1 C24 C23 SING Y N 44 JM1 C24 C25 DOUB Y N 45 JM1 C23 C28 DOUB Y N 46 JM1 C28 C27 SING Y N 47 JM1 C28 H28 SING N N 48 JM1 C27 C26 DOUB Y N 49 JM1 C27 H27 SING N N 50 JM1 C26 C25 SING Y N 51 JM1 C26 H26 SING N N 52 JM1 C25 H25 SING N N 53 # 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 12.01 "Fc6cn%11[Ru]4132(C5C1C2C3C45)(C#[O+])n9c8c%11c(c6)c7c(C(NC7=O)=O)c8c%10c9cccc%10" JM1 InChI InChI 1.03 "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 1.03 IGUXRLCWWSQJKI-UHFFFAOYSA-M JM1 SMILES_CANONICAL CACTVS 3.385 "Fc1cn2|[Ru]|3|4|5|6(|C7C|3C|4C|5C|67)(C#[O+])n8c9ccccc9c%10c8c2c(c1)c%11C(=O)NC(=O)c%10%11" JM1 SMILES CACTVS 3.385 "Fc1cn2|[Ru]|3|4|5|6(|C7C|3C|4C|5C|67)(C#[O+])n8c9ccccc9c%10c8c2c(c1)c%11C(=O)NC(=O)c%10%11" JM1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3c4n2[Ru]5678(C9C5C6C7C89)([N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+]" JM1 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3c4n2[Ru]5678(C9C5C6C7C89)([N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+]" # 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 JM1 "SYSTEMATIC NAME" ACDLabs 12.01 "carbonyl[(1,2,3,4,5-eta)-cyclopentadienyl](3-fluoro-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ide-kappa~2~N~1~,N~12~)ruthenium(1+)" # 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 #