data_YXX # _chem_comp.id YXX _chem_comp.name "chloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrolidine-2,5-dione)ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 Cl N4 O2 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-27 _chem_comp.pdbx_modified_date 2014-06-20 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 474.927 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YXX _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 4KP9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 YXX CAL CAL C 0 1 Y N N -25.814 3.759 -28.627 ? ? ? CAL YXX 1 YXX CAH CAH C 0 1 Y N N -26.183 4.040 -29.968 ? ? ? CAH YXX 2 YXX CAF CAF C 0 1 Y N N -26.914 5.158 -30.208 ? ? ? CAF YXX 3 YXX CAJ CAJ C 0 1 Y N N -27.300 6.040 -29.109 ? ? ? CAJ YXX 4 YXX NAU NAU N 0 1 Y N N -26.923 5.731 -27.832 ? ? ? NAU YXX 5 YXX CBA CBA C 0 1 Y N N -26.219 4.667 -27.554 ? ? ? CBA YXX 6 YXX NBF NBF N 0 1 N N N -25.847 4.383 -26.168 ? ? ? NBF YXX 7 YXX CBB CBB C 0 1 Y N N -25.062 5.354 -25.480 ? ? ? CBB YXX 8 YXX CAM CAM C 0 1 Y N N -23.770 5.028 -25.011 ? ? ? CAM YXX 9 YXX CAI CAI C 0 1 Y N N -23.008 6.035 -24.320 ? ? ? CAI YXX 10 YXX CAG CAG C 0 1 Y N N -23.546 7.335 -24.120 ? ? ? CAG YXX 11 YXX CAK CAK C 0 1 Y N N -24.835 7.600 -24.617 ? ? ? CAK YXX 12 YXX NAV NAV N 0 1 Y N N -25.548 6.620 -25.274 ? ? ? NAV YXX 13 YXX CAR CAR C 0 1 N N N -26.709 3.483 -25.403 ? ? ? CAR YXX 14 YXX CAP CAP C 0 1 N N N -26.075 2.547 -24.337 ? ? ? CAP YXX 15 YXX CAN CAN C 0 1 N N N -25.811 1.101 -24.679 ? ? ? CAN YXX 16 YXX CAO CAO C 0 1 N N N -26.983 0.110 -24.793 ? ? ? CAO YXX 17 YXX CAQ CAQ C 0 1 N N N -26.900 -1.148 -23.973 ? ? ? CAQ YXX 18 YXX NBE NBE N 0 1 N N N -27.920 -2.206 -24.057 ? ? ? NBE YXX 19 YXX CAZ CAZ C 0 1 N N N -28.916 -2.595 -23.082 ? ? ? CAZ YXX 20 YXX OAD OAD O 0 1 N N N -28.877 -2.098 -21.994 ? ? ? OAD YXX 21 YXX CAY CAY C 0 1 N N N -28.574 -2.828 -25.198 ? ? ? CAY YXX 22 YXX OAC OAC O 0 1 N N N -28.149 -2.659 -26.318 ? ? ? OAC YXX 23 YXX CAT CAT C 0 1 N N N -29.783 -3.695 -24.939 ? ? ? CAT YXX 24 YXX CBD CBD C 0 1 N N N -29.966 -3.624 -23.443 ? ? ? CBD YXX 25 YXX RU RU RU 0 0 N N N -27.615 7.273 -25.992 ? ? ? RU YXX 26 YXX CL CL CL 0 0 N N N -29.153 7.236 -24.215 ? ? ? CL YXX 27 YXX H1 H1 H 0 1 N N N -25.235 2.876 -28.399 ? ? ? H1 YXX 28 YXX H2 H2 H 0 1 N N N -25.891 3.383 -30.774 ? ? ? H2 YXX 29 YXX H3 H3 H 0 1 N N N -27.212 5.397 -31.218 ? ? ? H3 YXX 30 YXX H4 H4 H 0 1 N N N -27.879 6.930 -29.304 ? ? ? H4 YXX 31 YXX H5 H5 H 0 1 N N N -23.361 4.041 -25.168 ? ? ? H5 YXX 32 YXX H6 H6 H 0 1 N N N -22.020 5.801 -23.951 ? ? ? H6 YXX 33 YXX H7 H7 H 0 1 N N N -22.982 8.097 -23.602 ? ? ? H7 YXX 34 YXX H8 H8 H 0 1 N N N -25.270 8.579 -24.483 ? ? ? H8 YXX 35 YXX H9 H9 H 0 1 N N N -27.446 4.111 -24.881 ? ? ? H9 YXX 36 YXX H10 H10 H 0 1 N N N -27.225 2.839 -26.130 ? ? ? H10 YXX 37 YXX H11 H11 H 0 1 N N N -25.108 2.991 -24.056 ? ? ? H11 YXX 38 YXX H12 H12 H 0 1 N N N -26.748 2.552 -23.467 ? ? ? H12 YXX 39 YXX H13 H13 H 0 1 N N N -25.294 1.094 -25.650 ? ? ? H13 YXX 40 YXX H14 H14 H 0 1 N N N -25.138 0.709 -23.902 ? ? ? H14 YXX 41 YXX H15 H15 H 0 1 N N N -27.897 0.642 -24.491 ? ? ? H15 YXX 42 YXX H16 H16 H 0 1 N N N -25.943 -1.623 -24.234 ? ? ? H16 YXX 43 YXX H17 H17 H 0 1 N N N -30.667 -3.300 -25.461 ? ? ? H17 YXX 44 YXX H18 H18 H 0 1 N N N -29.599 -4.730 -25.262 ? ? ? H18 YXX 45 YXX H19 H19 H 0 1 N N N -29.766 -4.593 -22.963 ? ? ? H19 YXX 46 YXX H20 H20 H 0 1 N N N -30.977 -3.284 -23.174 ? ? ? H20 YXX 47 YXX H21 H21 H 0 1 N N N -27.063 -0.188 -25.849 ? ? ? H21 YXX 48 YXX H22 H22 H 0 1 N N N -26.875 -0.828 -22.921 ? ? ? H22 YXX 49 # # 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 YXX CAL CAH DOUB Y N 1 YXX CAL CBA SING Y N 2 YXX CAH CAF SING Y N 3 YXX CAF CAJ DOUB Y N 4 YXX CAJ NAU SING Y N 5 YXX NAU CBA DOUB Y N 6 YXX CBA NBF SING N N 7 YXX NBF CBB SING N N 8 YXX NBF CAR SING N N 9 YXX CBB CAM DOUB Y N 10 YXX CBB NAV SING Y N 11 YXX CAM CAI SING Y N 12 YXX CAI CAG DOUB Y N 13 YXX CAG CAK SING Y N 14 YXX CAK NAV DOUB Y N 15 YXX NAV RU SING N N 16 YXX CAR CAP SING N N 17 YXX CAP CAN SING N N 18 YXX CAN CAO SING N N 19 YXX CAO CAQ SING N N 20 YXX CAQ NBE SING N N 21 YXX NBE CAZ SING N N 22 YXX NBE CAY SING N N 23 YXX CAZ OAD DOUB N N 24 YXX CAZ CBD SING N N 25 YXX CAY OAC DOUB N N 26 YXX CAY CAT SING N N 27 YXX CAT CBD SING N N 28 YXX RU CL SING N N 29 YXX CAL H1 SING N N 30 YXX CAH H2 SING N N 31 YXX CAF H3 SING N N 32 YXX CAJ H4 SING N N 33 YXX CAM H5 SING N N 34 YXX CAI H6 SING N N 35 YXX CAG H7 SING N N 36 YXX CAK H8 SING N N 37 YXX CAR H9 SING N N 38 YXX CAR H10 SING N N 39 YXX CAP H11 SING N N 40 YXX CAP H12 SING N N 41 YXX CAN H13 SING N N 42 YXX CAN H14 SING N N 43 YXX CAO H15 SING N N 44 YXX CAQ H16 SING N N 45 YXX CAT H17 SING N N 46 YXX CAT H18 SING N N 47 YXX CBD H19 SING N N 48 YXX CBD H20 SING N N 49 YXX NAU RU SING N N 50 YXX CAO H21 SING N N 51 YXX CAQ H22 SING N N 52 # # 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 YXX SMILES ACDLabs 12.01 "O=C1N(C(=O)CC1)CCCCCN3c2n(cccc2)[Ru](Cl)n4c3cccc4" YXX InChI InChI 1.03 "InChI=1S/C19H22N4O2.ClH.Ru/c24-18-10-11-19(25)23(18)15-7-1-6-14-22(16-8-2-4-12-20-16)17-9-3-5-13-21-17;;/h2-5,8-9,12-13H,1,6-7,10-11,14-15H2;1H;/q;;+1/p-1" YXX InChIKey InChI 1.03 LYRJXCXFYIQAEL-UHFFFAOYSA-M YXX SMILES_CANONICAL CACTVS 3.370 "Cl[Ru]|1|n2ccccc2N(CCCCCN3C(=O)CCC3=O)c4ccccn|14" YXX SMILES CACTVS 3.370 "Cl[Ru]|1|n2ccccc2N(CCCCCN3C(=O)CCC3=O)c4ccccn|14" YXX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CC(=O)N(C1=O)CCCCCN2C3=[N](C=CC=C3)[Ru]([N]4=CC=CC=C42)Cl" YXX SMILES "OpenEye OEToolkits" 1.7.6 "C1CC(=O)N(C1=O)CCCCCN2C3=[N](C=CC=C3)[Ru]([N]4=CC=CC=C42)Cl" # _pdbx_chem_comp_identifier.comp_id YXX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "chloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrolidine-2,5-dione)ruthenium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YXX "Create component" 2013-05-27 PDBJ YXX "Initial release" 2014-06-25 RCSB ##