data_DW1 # _chem_comp.id DW1 _chem_comp.name "Ruthenium pyridocarbazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H13 N3 O4 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-23 _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 496.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DW1 _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 3FY0 _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 DW1 O11 O11 O 0 1 N N N 12.586 13.096 42.065 3.963 2.014 1.176 O11 DW1 1 DW1 C10 C10 C 0 1 N N N 12.660 14.240 42.094 3.188 0.916 1.661 C10 DW1 2 DW1 RU RU RU 0 0 N N N 12.859 16.087 42.066 1.681 0.562 0.410 RU DW1 3 DW1 C12 C12 C 0 1 N N N 12.165 16.762 40.108 3.235 0.894 -2.001 C12 DW1 4 DW1 C13 C13 C 0 1 N N N 13.386 16.079 39.957 2.320 -0.117 -1.347 C13 DW1 5 DW1 C14 C14 C 0 1 N N N 14.376 16.796 40.630 3.172 -1.352 -1.155 C14 DW1 6 DW1 C16 C16 C 0 1 N N N 13.777 17.928 41.182 4.378 -1.065 -1.631 C16 DW1 7 DW1 C17 C17 C 0 1 N N N 12.413 17.911 40.863 4.416 0.306 -2.147 C17 DW1 8 DW1 N20 N20 N 0 1 N N N 14.280 15.996 43.683 0.497 2.100 0.224 N20 DW1 9 DW1 C6 C6 C 0 1 N N N 15.630 15.859 43.630 0.575 3.400 0.051 C6 DW1 10 DW1 C5 C5 C 0 1 N N N 16.365 15.823 44.833 -0.599 4.072 -0.235 C5 DW1 11 DW1 C4 C4 C 0 1 N N N 15.751 15.927 46.101 -1.838 3.437 -0.317 C4 DW1 12 DW1 N18 N18 N 0 1 N N N 11.637 16.258 43.808 0.304 -0.597 1.208 N18 DW1 13 DW1 C22 C22 C 0 1 N N N 10.379 16.406 44.073 0.248 -1.731 0.795 C22 DW1 14 DW1 C27 C27 C 0 1 N N N 10.179 16.478 45.460 -1.085 -2.030 0.391 C27 DW1 15 DW1 C26 C26 C 0 1 N N N 8.903 16.634 46.014 -1.472 -3.316 0.038 C26 DW1 16 DW1 C25 C25 C 0 1 N N N 7.784 16.720 45.156 -0.481 -4.292 0.005 C25 DW1 17 DW1 C24 C24 C 0 1 N N N 7.986 16.649 43.760 0.836 -3.984 0.307 C24 DW1 18 DW1 C23 C23 C 0 1 N N N 9.274 16.493 43.214 1.224 -2.713 0.699 C23 DW1 19 DW1 O15 O15 O 0 1 N N N 6.504 16.859 45.619 -0.809 -5.568 -0.328 O15 DW1 20 DW1 C28 C28 C 0 1 N N N 11.507 16.362 46.021 -1.790 -0.749 0.305 C28 DW1 21 DW1 C21 C21 C 0 1 N N N 12.303 16.246 44.902 -0.779 0.125 0.664 C21 DW1 22 DW1 C7 C7 C 0 1 N N N 13.678 16.104 44.926 -0.736 1.419 0.292 C7 DW1 23 DW1 C3 C3 C 0 1 N N N 14.356 16.073 46.161 -1.962 2.071 -0.073 C3 DW1 24 DW1 C29 C29 C 0 1 N N N 12.151 16.342 47.272 -3.031 -0.182 -0.004 C29 DW1 25 DW1 C2 C2 C 0 1 N N N 13.559 16.203 47.333 -3.146 1.236 -0.178 C2 DW1 26 DW1 C30 C30 C 0 1 N N N 11.684 16.437 48.590 -4.379 -0.709 -0.213 C30 DW1 27 DW1 O8 O8 O 0 1 N N N 10.540 16.562 48.965 -4.706 -1.882 -0.174 O8 DW1 28 DW1 N19 N19 N 0 1 N N N 12.735 16.364 49.455 -5.195 0.334 -0.456 N19 DW1 29 DW1 C1 C1 C 0 1 N N N 13.876 16.220 48.699 -4.511 1.489 -0.435 C1 DW1 30 DW1 O9 O9 O 0 1 N N N 14.972 16.124 49.194 -4.997 2.593 -0.613 O9 DW1 31 DW1 H12 H12 H 0 1 N N N 11.209 16.454 39.712 2.976 1.900 -2.295 H12 DW1 32 DW1 H13 H13 H 0 1 N N N 13.494 15.056 39.566 1.474 -0.337 -1.998 H13 DW1 33 DW1 H14 H14 H 0 1 N N N 15.418 16.523 40.709 2.860 -2.287 -0.715 H14 DW1 34 DW1 H16 H16 H 0 1 N N N 14.280 18.690 41.759 5.214 -1.747 -1.637 H16 DW1 35 DW1 H17 H17 H 0 1 N N N 11.683 18.654 41.150 5.284 0.772 -2.589 H17 DW1 36 DW1 H6 H6 H 0 1 N N N 16.134 15.779 42.678 1.518 3.921 0.128 H6 DW1 37 DW1 H5 H5 H 0 1 N N N 17.438 15.712 44.783 -0.554 5.138 -0.401 H5 DW1 38 DW1 H4 H4 H 0 1 N N N 16.342 15.895 47.004 -2.715 4.013 -0.572 H4 DW1 39 DW1 H26 H26 H 0 1 N N N 8.775 16.688 47.085 -2.500 -3.549 -0.200 H26 DW1 40 DW1 H24 H24 H 0 1 N N N 7.135 16.716 43.098 1.584 -4.759 0.234 H24 DW1 41 DW1 H23 H23 H 0 1 N N N 9.410 16.441 42.144 2.257 -2.492 0.924 H23 DW1 42 DW1 HO15 HO15 H 0 0 N N N 5.903 16.897 44.884 -0.060 -6.180 -0.326 HO15 DW1 43 DW1 HN19 HN19 H 0 0 N N N 12.686 16.407 50.453 -6.148 0.261 -0.622 HN19 DW1 44 # 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 DW1 O11 C10 TRIP N N 1 DW1 RU C10 SING N N 2 DW1 C13 RU SING N N 3 DW1 RU N20 SING N N 4 DW1 RU N18 SING N N 5 DW1 C13 C12 SING N N 6 DW1 C12 C17 DOUB N N 7 DW1 C12 H12 SING N N 8 DW1 C13 C14 SING N N 9 DW1 C13 H13 SING N N 10 DW1 C14 C16 DOUB N N 11 DW1 C14 H14 SING N N 12 DW1 C17 C16 SING N N 13 DW1 C16 H16 SING N N 14 DW1 C17 H17 SING N N 15 DW1 C6 N20 SING N N 16 DW1 N20 C7 SING N N 17 DW1 C6 C5 DOUB N N 18 DW1 C6 H6 SING N N 19 DW1 C5 C4 SING N N 20 DW1 C5 H5 SING N N 21 DW1 C4 C3 DOUB N N 22 DW1 C4 H4 SING N N 23 DW1 N18 C22 DOUB N N 24 DW1 N18 C21 SING N N 25 DW1 C23 C22 SING N N 26 DW1 C22 C27 SING N N 27 DW1 C27 C26 SING N N 28 DW1 C27 C28 DOUB N N 29 DW1 C25 C26 DOUB N N 30 DW1 C26 H26 SING N N 31 DW1 C24 C25 SING N N 32 DW1 C25 O15 SING N N 33 DW1 C23 C24 DOUB N N 34 DW1 C24 H24 SING N N 35 DW1 C23 H23 SING N N 36 DW1 O15 HO15 SING N N 37 DW1 C21 C28 SING N N 38 DW1 C28 C29 SING N N 39 DW1 C21 C7 DOUB N N 40 DW1 C7 C3 SING N N 41 DW1 C3 C2 SING N N 42 DW1 C29 C2 DOUB N N 43 DW1 C29 C30 SING N N 44 DW1 C2 C1 SING N N 45 DW1 C30 O8 DOUB N N 46 DW1 C30 N19 SING N N 47 DW1 C1 N19 SING N N 48 DW1 N19 HN19 SING N N 49 DW1 C1 O9 DOUB N N 50 # 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 DW1 InChI InChI 1.06 "InChI=1S/C17H9N3O3.C5H5.CO.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10;1-2-4-5-3-1;1-2;/h1-6H,(H3,18,19,20,21,22,23);1-5H;;/q;;;+1/p-1" DW1 InChIKey InChI 1.06 KERGYDCAYYYADM-UHFFFAOYSA-M DW1 SMILES_CANONICAL CACTVS 3.385 "OC1=CC2=C3C(=C4N([Ru]C5C=CC=C5)C=CC=C4C6=C3C(=O)NC6=O)N=C2C=C1.[C-]#[O+]" DW1 SMILES CACTVS 3.385 "OC1=CC2=C3C(=C4N([Ru]C5C=CC=C5)C=CC=C4C6=C3C(=O)NC6=O)N=C2C=C1.[C-]#[O+]" DW1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=CC(C=C1)[Ru]2(N3C=CC=C4C3=C5[N]2=C6C=CC(=CC6=C5C7=C4C(=O)NC7=O)O)C#O" DW1 SMILES "OpenEye OEToolkits" 2.0.7 "C1=CC(C=C1)[Ru]2(N3C=CC=C4C3=C5[N]2=C6C=CC(=CC6=C5C7=C4C(=O)NC7=O)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 DW1 "Create component" 2009-02-23 RCSB DW1 "Modify descriptor" 2023-09-23 RCSB #