data_DW2 # _chem_comp.id DW2 _chem_comp.name RU-PYRIDOCARBAZOLE-2 _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 2005-08-18 _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 DW2 _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 2BZI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 DW2 O11 O11 O 0 1 N N N -39.583 0.594 4.083 -39.583 0.594 4.083 O11 DW2 1 DW2 C10 C10 C 0 1 N N N -39.997 -0.431 4.014 -39.997 -0.431 4.014 C10 DW2 2 DW2 RU18 RU18 RU 0 0 N N N -40.668 -2.320 3.892 -40.668 -2.320 3.892 RU18 DW2 3 DW2 C12 C12 C 0 1 N N N -39.038 -3.236 4.896 -39.038 -3.236 4.896 C12 DW2 4 DW2 C13 C13 C 0 1 N N N -39.940 -2.750 5.844 -39.940 -2.750 5.844 C13 DW2 5 DW2 C14 C14 C 0 1 N N N -41.157 -3.405 5.670 -41.157 -3.405 5.670 C14 DW2 6 DW2 C16 C16 C 0 1 N N N -41.008 -4.298 4.608 -41.008 -4.298 4.608 C16 DW2 7 DW2 C17 C17 C 0 1 N N N -39.700 -4.199 4.133 -39.700 -4.199 4.133 C17 DW2 8 DW2 N21 N21 N 0 1 Y N N -42.549 -1.863 3.182 -42.549 -1.863 3.182 N21 DW2 9 DW2 C6 C6 C 0 1 Y N N -43.663 -1.621 3.905 -43.663 -1.621 3.905 C6 DW2 10 DW2 C5 C5 C 0 1 Y N N -44.886 -1.373 3.248 -44.886 -1.373 3.248 C5 DW2 11 DW2 C4 C4 C 0 1 Y N N -44.965 -1.398 1.840 -44.965 -1.398 1.840 C4 DW2 12 DW2 N19 N19 N 0 1 Y N N -40.368 -2.383 1.861 -40.368 -2.383 1.861 N19 DW2 13 DW2 C23 C23 C 0 1 Y N N -39.409 -2.622 0.875 -39.409 -2.622 0.875 C23 DW2 14 DW2 C28 C28 C 0 1 Y N N -39.980 -2.537 -0.410 -39.980 -2.537 -0.410 C28 DW2 15 DW2 C27 C27 C 0 1 Y N N -39.189 -2.747 -1.550 -39.189 -2.747 -1.550 C27 DW2 16 DW2 C26 C26 C 0 1 Y N N -37.822 -3.049 -1.391 -37.822 -3.049 -1.391 C26 DW2 17 DW2 C25 C25 C 0 1 Y N N -37.280 -3.124 -0.100 -37.280 -3.124 -0.100 C25 DW2 18 DW2 C24 C24 C 0 1 Y N N -38.063 -2.917 1.035 -38.063 -2.917 1.035 C24 DW2 19 DW2 O15 O15 O 0 1 N N N -37.021 -3.237 -2.484 -37.021 -3.237 -2.484 O15 DW2 20 DW2 C29 C29 C 0 1 Y N N -41.332 -2.249 -0.228 -41.332 -2.249 -0.228 C29 DW2 21 DW2 C22 C22 C 0 1 Y N N -41.502 -2.168 1.146 -41.502 -2.168 1.146 C22 DW2 22 DW2 C7 C7 C 0 1 Y N N -42.659 -1.899 1.811 -42.659 -1.899 1.811 C7 DW2 23 DW2 C3 C3 C 0 1 Y N N -43.824 -1.676 1.077 -43.824 -1.676 1.077 C3 DW2 24 DW2 C30 C30 C 0 1 Y N N -42.492 -2.040 -0.996 -42.492 -2.040 -0.996 C30 DW2 25 DW2 C2 C2 C 0 1 Y N N -43.717 -1.755 -0.339 -43.717 -1.755 -0.339 C2 DW2 26 DW2 C31 C31 C 0 1 N N N -42.749 -2.039 -2.374 -42.749 -2.039 -2.374 C31 DW2 27 DW2 O8 O8 O 0 1 N N N -41.974 -2.240 -3.294 -41.974 -2.240 -3.294 O8 DW2 28 DW2 N20 N20 N 0 1 N N N -44.074 -1.762 -2.583 -44.074 -1.762 -2.583 N20 DW2 29 DW2 C1 C1 C 0 1 N N N -44.670 -1.599 -1.350 -44.670 -1.599 -1.350 C1 DW2 30 DW2 O9 O9 O 0 1 N N N -45.854 -1.333 -1.222 -45.854 -1.333 -1.222 O9 DW2 31 DW2 H20 H20 H 0 1 N N N -44.528 -1.691 -3.471 -44.528 -1.691 -3.471 H20 DW2 32 DW2 H6 H6 H 0 1 N N N -43.618 -1.617 4.984 -43.618 -1.617 4.984 H6 DW2 33 DW2 H5 H5 H 0 1 N N N -45.771 -1.162 3.829 -45.771 -1.162 3.829 H5 DW2 34 DW2 H4 H4 H 0 1 N N N -45.907 -1.202 1.349 -45.907 -1.202 1.349 H4 DW2 35 DW2 H27 H27 H 0 1 N N N -39.623 -2.678 -2.537 -39.623 -2.678 -2.537 H27 DW2 36 DW2 H25 H25 H 0 1 N N N -36.230 -3.348 0.018 -36.230 -3.348 0.018 H25 DW2 37 DW2 H24 H24 H 0 1 N N N -37.629 -2.985 2.022 -37.629 -2.985 2.022 H24 DW2 38 DW2 H15 H15 H 0 1 N N N -36.136 -3.431 -2.199 -36.136 -3.431 -2.199 H15 DW2 39 DW2 H131 H131 H 0 0 N N N -39.795 -1.837 6.441 -39.795 -1.837 6.441 H131 DW2 40 DW2 H141 H141 H 0 0 N N N -42.118 -3.085 6.099 -42.118 -3.085 6.099 H141 DW2 41 DW2 H121 H121 H 0 0 N N N -38.074 -2.772 4.639 -38.074 -2.773 4.639 H121 DW2 42 DW2 H161 H161 H 0 0 N N N -41.836 -4.792 4.079 -41.836 -4.792 4.079 H161 DW2 43 DW2 H13 H13 H 0 1 N N N -39.340 -4.607 3.177 -39.340 -4.607 3.177 H13 DW2 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 DW2 O11 C10 TRIP N N 1 DW2 C10 RU18 SING N N 2 DW2 RU18 C12 SING N N 3 DW2 RU18 C13 SING N N 4 DW2 RU18 C14 SING N N 5 DW2 RU18 C16 SING N N 6 DW2 RU18 C17 SING N N 7 DW2 RU18 N21 SING N N 8 DW2 RU18 N19 SING N N 9 DW2 C12 C13 DOUB N N 10 DW2 C12 C17 SING N N 11 DW2 C13 C14 SING N N 12 DW2 C14 C16 DOUB N N 13 DW2 C16 C17 SING N N 14 DW2 N21 C6 DOUB Y N 15 DW2 N21 C7 SING Y N 16 DW2 C6 C5 SING Y N 17 DW2 C6 H6 SING N N 18 DW2 C5 C4 DOUB Y N 19 DW2 C5 H5 SING N N 20 DW2 C4 H4 SING N N 21 DW2 N19 C23 SING Y N 22 DW2 N19 C22 SING Y N 23 DW2 C23 C28 DOUB Y N 24 DW2 C23 C24 SING Y N 25 DW2 C28 C27 SING Y N 26 DW2 C28 C29 SING Y N 27 DW2 C27 C26 DOUB Y N 28 DW2 C27 H27 SING N N 29 DW2 C26 C25 SING Y N 30 DW2 C26 O15 SING N N 31 DW2 C25 C24 DOUB Y N 32 DW2 C25 H25 SING N N 33 DW2 C24 H24 SING N N 34 DW2 O15 H15 SING N N 35 DW2 C29 C22 DOUB Y N 36 DW2 C29 C30 SING Y N 37 DW2 C22 C7 SING Y N 38 DW2 C7 C3 DOUB Y N 39 DW2 C3 C2 SING Y N 40 DW2 C3 C4 SING Y N 41 DW2 C30 C2 DOUB Y N 42 DW2 C30 C31 SING N N 43 DW2 C2 C1 SING N N 44 DW2 C31 O8 DOUB N N 45 DW2 C31 N20 SING N N 46 DW2 N20 C1 SING N N 47 DW2 N20 H20 SING N N 48 DW2 C1 O9 DOUB N N 49 DW2 C13 H131 SING N N 50 DW2 C14 H141 SING N N 51 DW2 C12 H121 SING N N 52 DW2 C16 H161 SING N N 53 DW2 C17 H13 SING N N 54 # 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 DW2 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" DW2 InChIKey InChI 1.06 KERGYDCAYYYADM-UHFFFAOYSA-M DW2 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2n([Ru]C3C=CC=C3)c4c5ncccc5c6C(=O)NC(=O)c6c4c2c1.[C-]#[O+]" DW2 SMILES CACTVS 3.385 "Oc1ccc2n([Ru]C3C=CC=C3)c4c5ncccc5c6C(=O)NC(=O)c6c4c2c1.[C-]#[O+]" DW2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)c3c4c(c5c6c3n2[Ru]7891([N]6=CC=C5)([CH]2=[CH]7C8[CH]9=[CH]12)C#O)C(=O)NC4=O" DW2 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)c3c4c(c5c6c3n2[Ru]7891([N]6=CC=C5)([CH]2=[CH]7C8[CH]9=[CH]12)C#O)C(=O)NC4=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 DW2 "Create component" 2005-08-18 EBI DW2 "Modify descriptor" 2023-09-23 RCSB #