data_YXZ # _chem_comp.id YXZ _chem_comp.name "chloro[N,N-di(pyridin-2-yl-kappaN)pentane-1,5-diamine]ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 Cl N4 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-24 _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 392.869 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YXZ _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 YXZ CL CL CL 0 0 N N N -2.051 -13.322 -23.919 ? ? ? CL YXZ 1 YXZ CAL CAL C 0 1 Y N N -4.137 -8.872 -28.234 ? ? ? CAL YXZ 2 YXZ CAH CAH C 0 1 Y N N -3.726 -9.061 -29.576 ? ? ? CAH YXZ 3 YXZ CAF CAF C 0 1 Y N N -3.102 -10.217 -29.888 ? ? ? CAF YXZ 4 YXZ CAJ CAJ C 0 1 Y N N -2.869 -11.227 -28.860 ? ? ? CAJ YXZ 5 YXZ NAU NAU N 0 1 Y N N -3.278 -11.004 -27.579 ? ? ? NAU YXZ 6 YXZ CBA CBA C 0 1 Y N N -3.881 -9.904 -27.235 ? ? ? CBA YXZ 7 YXZ NBF NBF N 0 1 N N N -4.308 -9.710 -25.851 ? ? ? NBF YXZ 8 YXZ CBB CBB C 0 1 Y N N -5.211 -10.656 -25.289 ? ? ? CBB YXZ 9 YXZ CAM CAM C 0 1 Y N N -6.476 -10.253 -24.814 ? ? ? CAM YXZ 10 YXZ CAI CAI C 0 1 Y N N -7.354 -11.253 -24.257 ? ? ? CAI YXZ 11 YXZ CAG CAG C 0 1 Y N N -6.941 -12.612 -24.207 ? ? ? CAG YXZ 12 YXZ CAK CAK C 0 1 Y N N -5.666 -12.952 -24.710 ? ? ? CAK YXZ 13 YXZ NAV NAV N 0 1 Y N N -4.851 -11.976 -25.230 ? ? ? NAV YXZ 14 YXZ CAR CAR C 0 1 N N N -3.658 -8.699 -25.015 ? ? ? CAR YXZ 15 YXZ CAP CAP C 0 1 N N N -4.234 -7.260 -25.104 ? ? ? CAP YXZ 16 YXZ CAN CAN C 0 1 N N N -3.794 -6.221 -24.108 ? ? ? CAN YXZ 17 YXZ CAO CAO C 0 1 N N N -2.912 -5.076 -24.622 ? ? ? CAO YXZ 18 YXZ CAQ CAQ C 0 1 N N N -3.089 -3.711 -24.018 ? ? ? CAQ YXZ 19 YXZ NBE NBE N 0 1 N N N -2.181 -3.281 -22.947 ? ? ? NBE YXZ 20 YXZ RU RU RU 0 0 N N N -2.881 -12.633 -25.993 ? ? ? RU YXZ 21 YXZ H1 H1 H 0 1 N N N -4.642 -7.961 -27.949 ? ? ? H1 YXZ 22 YXZ H2 H2 H 0 1 N N N -3.906 -8.305 -30.326 ? ? ? H2 YXZ 23 YXZ H3 H3 H 0 1 N N N -2.774 -10.395 -30.902 ? ? ? H3 YXZ 24 YXZ H4 H4 H 0 1 N N N -2.372 -12.152 -29.115 ? ? ? H4 YXZ 25 YXZ H5 H5 H 0 1 N N N -6.781 -9.218 -24.866 ? ? ? H5 YXZ 26 YXZ H6 H6 H 0 1 N N N -8.325 -10.969 -23.878 ? ? ? H6 YXZ 27 YXZ H7 H7 H 0 1 N N N -7.589 -13.370 -23.793 ? ? ? H7 YXZ 28 YXZ H8 H8 H 0 1 N N N -5.332 -13.979 -24.686 ? ? ? H8 YXZ 29 YXZ H9 H9 H 0 1 N N N -3.738 -9.028 -23.968 ? ? ? H9 YXZ 30 YXZ H10 H10 H 0 1 N N N -3.978 -6.875 -26.102 ? ? ? H10 YXZ 31 YXZ H11 H11 H 0 1 N N N -4.701 -5.771 -23.679 ? ? ? H11 YXZ 32 YXZ H12 H12 H 0 1 N N N -3.233 -6.740 -23.317 ? ? ? H12 YXZ 33 YXZ H13 H13 H 0 1 N N N -1.866 -5.372 -24.456 ? ? ? H13 YXZ 34 YXZ H14 H14 H 0 1 N N N -3.099 -4.981 -25.702 ? ? ? H14 YXZ 35 YXZ H15 H15 H 0 1 N N N -2.990 -2.982 -24.836 ? ? ? H15 YXZ 36 YXZ H16 H16 H 0 1 N N N -4.110 -3.669 -23.611 ? ? ? H16 YXZ 37 YXZ H17 H17 H 0 1 N N N -2.426 -2.357 -22.653 ? ? ? H17 YXZ 38 YXZ H18 H18 H 0 1 N N N -2.258 -3.909 -22.173 ? ? ? H18 YXZ 39 YXZ H20 H20 H 0 1 N N N -2.598 -8.654 -25.306 ? ? ? H20 YXZ 40 YXZ H21 H21 H 0 1 N N N -5.327 -7.347 -25.013 ? ? ? H21 YXZ 41 # # 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 YXZ CAF CAH DOUB Y N 1 YXZ CAF CAJ SING Y N 2 YXZ CAH CAL SING Y N 3 YXZ CAJ NAU DOUB Y N 4 YXZ CAL CBA DOUB Y N 5 YXZ NAU CBA SING Y N 6 YXZ NAU RU SING N N 7 YXZ CBA NBF SING N N 8 YXZ RU NAV SING N N 9 YXZ RU CL SING N N 10 YXZ NBF CBB SING N N 11 YXZ NBF CAR SING N N 12 YXZ CBB NAV DOUB Y N 13 YXZ CBB CAM SING Y N 14 YXZ NAV CAK SING Y N 15 YXZ CAP CAR SING N N 16 YXZ CAP CAN SING N N 17 YXZ CAM CAI DOUB Y N 18 YXZ CAK CAG DOUB Y N 19 YXZ CAO CAN SING N N 20 YXZ CAO CAQ SING N N 21 YXZ CAI CAG SING Y N 22 YXZ CAQ NBE SING N N 23 YXZ CAL H1 SING N N 24 YXZ CAH H2 SING N N 25 YXZ CAF H3 SING N N 26 YXZ CAJ H4 SING N N 27 YXZ CAM H5 SING N N 28 YXZ CAI H6 SING N N 29 YXZ CAG H7 SING N N 30 YXZ CAK H8 SING N N 31 YXZ CAR H9 SING N N 32 YXZ CAP H10 SING N N 33 YXZ CAN H11 SING N N 34 YXZ CAN H12 SING N N 35 YXZ CAO H13 SING N N 36 YXZ CAO H14 SING N N 37 YXZ CAQ H15 SING N N 38 YXZ CAQ H16 SING N N 39 YXZ NBE H17 SING N N 40 YXZ NBE H18 SING N N 41 YXZ CAR H20 SING N N 42 YXZ CAP H21 SING N N 43 # # 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 YXZ SMILES ACDLabs 12.01 "Cl[Ru]3n1ccccc1N(c2n3cccc2)CCCCCN" YXZ InChI InChI 1.03 "InChI=1S/C15H20N4.ClH.Ru/c16-10-4-1-7-13-19(14-8-2-5-11-17-14)15-9-3-6-12-18-15;;/h2-3,5-6,8-9,11-12H,1,4,7,10,13,16H2;1H;/q;;+1/p-1" YXZ InChIKey InChI 1.03 IIQHAXSUPAXJMA-UHFFFAOYSA-M YXZ SMILES_CANONICAL CACTVS 3.370 "NCCCCCN1c2ccccn2|[Ru](Cl)|n3ccccc13" YXZ SMILES CACTVS 3.370 "NCCCCCN1c2ccccn2|[Ru](Cl)|n3ccccc13" YXZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=CC=[N]2C(=C1)N(C3=[N]([Ru]2Cl)C=CC=C3)CCCCCN" YXZ SMILES "OpenEye OEToolkits" 1.7.6 "C1=CC=[N]2C(=C1)N(C3=[N]([Ru]2Cl)C=CC=C3)CCCCCN" # _pdbx_chem_comp_identifier.comp_id YXZ _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[N,N-di(pyridin-2-yl-kappaN)pentane-1,5-diamine]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 YXZ "Create component" 2013-05-24 PDBJ YXZ "Initial release" 2014-06-25 RCSB ##