data_RTA # _chem_comp.id RTA _chem_comp.name "(2,2':6',2''-TERPYRIDINE)-(2,2''-BIPYRIDINE) RUTHENIUM (II)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H42 N5 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2001-10-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 513.704 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RTA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1JZH _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 RTA RU RU RU 2 0 N N N 18.266 11.437 17.371 ? ? ? RU RTA 1 RTA N2 N2 N 0 1 N N N 19.822 11.729 18.572 ? ? ? N2 RTA 2 RTA N3 N3 N 0 1 N N N 18.733 9.586 16.919 ? ? ? N3 RTA 3 RTA N4 N4 N 0 1 N N N 17.787 13.333 17.875 ? ? ? N4 RTA 4 RTA N5 N5 N 0 1 N N N 19.562 11.770 15.864 ? ? ? N5 RTA 5 RTA N6 N6 N 0 1 N N N 17.278 10.485 18.838 ? ? ? N6 RTA 6 RTA C7 C7 C 0 1 N N N 20.784 10.833 18.814 ? ? ? C7 RTA 7 RTA C8 C8 C 0 1 N N N 21.790 11.083 19.694 ? ? ? C8 RTA 8 RTA C9 C9 C 0 1 N N N 21.816 12.308 20.370 ? ? ? C9 RTA 9 RTA C10 C10 C 0 1 N N N 20.834 13.242 20.134 ? ? ? C10 RTA 10 RTA C11 C11 C 0 1 N N S 19.815 12.942 19.210 ? ? ? C11 RTA 11 RTA C12 C12 C 0 1 N N S 19.535 9.362 15.860 ? ? ? C12 RTA 12 RTA C13 C13 C 0 1 N N N 19.805 8.065 15.464 ? ? ? C13 RTA 13 RTA C14 C14 C 0 1 N N N 19.233 7.018 16.185 ? ? ? C14 RTA 14 RTA C15 C15 C 0 1 N N N 18.388 7.272 17.296 ? ? ? C15 RTA 15 RTA C16 C16 C 0 1 N N S 18.171 8.617 17.618 ? ? ? C16 RTA 16 RTA C17 C17 C 0 1 N N N 16.756 14.110 17.514 ? ? ? C17 RTA 17 RTA C18 C18 C 0 1 N N N 16.541 15.397 18.062 ? ? ? C18 RTA 18 RTA C19 C19 C 0 1 N N N 17.409 15.890 18.989 ? ? ? C19 RTA 19 RTA C20 C20 C 0 1 N N N 18.481 15.120 19.381 ? ? ? C20 RTA 20 RTA C21 C21 C 0 1 N N S 18.691 13.826 18.832 ? ? ? C21 RTA 21 RTA C22 C22 C 0 1 N N R 20.011 10.600 15.262 ? ? ? C22 RTA 22 RTA C23 C23 C 0 1 N N N 19.972 12.959 15.356 ? ? ? C23 RTA 23 RTA C24 C24 C 0 1 N N N 20.827 13.057 14.240 ? ? ? C24 RTA 24 RTA C25 C25 C 0 1 N N N 21.264 11.897 13.647 ? ? ? C25 RTA 25 RTA C26 C26 C 0 1 N N N 20.864 10.671 14.141 ? ? ? C26 RTA 26 RTA C27 C27 C 0 1 N N R 17.321 9.119 18.735 ? ? ? C27 RTA 27 RTA C28 C28 C 0 1 N N N 16.501 11.035 19.840 ? ? ? C28 RTA 28 RTA C29 C29 C 0 1 N N N 15.802 10.271 20.726 ? ? ? C29 RTA 29 RTA C30 C30 C 0 1 N N N 15.856 8.884 20.608 ? ? ? C30 RTA 30 RTA C31 C31 C 0 1 N N N 16.626 8.307 19.612 ? ? ? C31 RTA 31 RTA H71 1H7 H 0 1 N N N 20.293 9.879 19.118 ? ? ? H71 RTA 32 RTA H72 2H7 H 0 1 N N N 21.246 10.556 17.838 ? ? ? H72 RTA 33 RTA H81 1H8 H 0 1 N N N 22.765 10.941 19.173 ? ? ? H81 RTA 34 RTA H82 2H8 H 0 1 N N N 21.822 10.259 20.445 ? ? ? H82 RTA 35 RTA H91 1H9 H 0 1 N N N 22.615 12.538 21.093 ? ? ? H91 RTA 36 RTA H101 1H10 H 0 0 N N N 20.862 14.205 20.670 ? ? ? H101 RTA 37 RTA H111 11H1 H 0 0 N N N 20.150 13.744 19.909 ? ? ? H111 RTA 38 RTA H112 12H1 H 0 0 N N N 20.118 8.729 15.151 ? ? ? H112 RTA 39 RTA H131 1H13 H 0 0 N N N 20.910 7.919 15.428 ? ? ? H131 RTA 40 RTA H132 2H13 H 0 0 N N N 19.539 7.952 14.387 ? ? ? H132 RTA 41 RTA H141 1H14 H 0 0 N N N 20.053 6.341 16.521 ? ? ? H141 RTA 42 RTA H142 2H14 H 0 0 N N N 18.678 6.368 15.470 ? ? ? H142 RTA 43 RTA H151 1H15 H 0 0 N N N 18.770 6.728 18.191 ? ? ? H151 RTA 44 RTA H152 2H15 H 0 0 N N N 17.410 6.758 17.149 ? ? ? H152 RTA 45 RTA H116 16H1 H 0 0 N N N 18.066 7.512 17.720 ? ? ? H116 RTA 46 RTA H171 1H17 H 0 0 N N N 15.822 13.520 17.666 ? ? ? H171 RTA 47 RTA H172 2H17 H 0 0 N N N 16.790 14.219 16.405 ? ? ? H172 RTA 48 RTA H181 1H18 H 0 0 N N N 16.462 16.130 17.225 ? ? ? H181 RTA 49 RTA H182 2H18 H 0 0 N N N 15.511 15.434 18.487 ? ? ? H182 RTA 50 RTA H191 1H19 H 0 0 N N N 17.788 16.877 18.635 ? ? ? H191 RTA 51 RTA H192 2H19 H 0 0 N N N 16.833 16.189 19.896 ? ? ? H192 RTA 52 RTA H201 1H20 H 0 0 N N N 18.452 15.025 20.492 ? ? ? H201 RTA 53 RTA H202 2H20 H 0 0 N N N 19.411 15.717 19.228 ? ? ? H202 RTA 54 RTA H221 21H2 H 0 0 N N N 19.242 14.502 19.527 ? ? ? H221 RTA 55 RTA H222 22H2 H 0 0 N N N 20.655 10.018 14.563 ? ? ? H222 RTA 56 RTA H231 1H23 H 0 0 N N N 20.440 13.536 16.188 ? ? ? H231 RTA 57 RTA H232 2H23 H 0 0 N N N 19.060 13.561 15.133 ? ? ? H232 RTA 58 RTA H241 1H24 H 0 0 N N N 21.711 13.680 14.514 ? ? ? H241 RTA 59 RTA H242 2H24 H 0 0 N N N 20.343 13.699 13.468 ? ? ? H242 RTA 60 RTA H251 1H25 H 0 0 N N N 22.378 11.917 13.616 ? ? ? H251 RTA 61 RTA H252 2H25 H 0 0 N N N 21.009 11.939 12.562 ? ? ? H252 RTA 62 RTA H261 1H26 H 0 0 N N N 21.775 10.065 14.354 ? ? ? H261 RTA 63 RTA H262 2H26 H 0 0 N N N 20.399 10.092 13.309 ? ? ? H262 RTA 64 RTA H227 27H2 H 0 0 N N N 16.875 8.223 19.227 ? ? ? H227 RTA 65 RTA H281 1H28 H 0 0 N N N 17.149 11.726 20.429 ? ? ? H281 RTA 66 RTA H282 2H28 H 0 0 N N N 15.781 11.739 19.360 ? ? ? H282 RTA 67 RTA H291 1H29 H 0 0 N N N 16.102 10.556 21.762 ? ? ? H291 RTA 68 RTA H292 2H29 H 0 0 N N N 14.734 10.592 20.713 ? ? ? H292 RTA 69 RTA H301 1H30 H 0 0 N N N 16.170 8.457 21.589 ? ? ? H301 RTA 70 RTA H302 2H30 H 0 0 N N N 14.815 8.496 20.520 ? ? ? H302 RTA 71 RTA H311 1H31 H 0 0 N N N 17.343 7.595 20.083 ? ? ? H311 RTA 72 RTA H312 2H31 H 0 0 N N N 15.983 7.613 19.022 ? ? ? H312 RTA 73 # # 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 RTA RU N2 SING N N 1 RTA RU N3 SING N N 2 RTA RU N4 SING N N 3 RTA RU N5 SING N N 4 RTA RU N6 SING N N 5 RTA N2 C7 SING N N 6 RTA N2 C11 SING N N 7 RTA N3 C12 SING N N 8 RTA N3 C16 SING N N 9 RTA N4 C17 SING N N 10 RTA N4 C21 SING N N 11 RTA N5 C22 SING N N 12 RTA N5 C23 SING N N 13 RTA N6 C27 SING N N 14 RTA N6 C28 SING N N 15 RTA C7 C8 SING N N 16 RTA C7 H71 SING N N 17 RTA C7 H72 SING N N 18 RTA C8 C9 SING N N 19 RTA C8 H81 SING N N 20 RTA C8 H82 SING N N 21 RTA C9 C10 DOUB N N 22 RTA C9 H91 SING N N 23 RTA C10 C11 SING N N 24 RTA C10 H101 SING N N 25 RTA C11 C21 SING N N 26 RTA C11 H111 SING N N 27 RTA C12 C13 SING N N 28 RTA C12 C22 SING N N 29 RTA C12 H112 SING N N 30 RTA C13 C14 SING N N 31 RTA C13 H131 SING N N 32 RTA C13 H132 SING N N 33 RTA C14 C15 SING N N 34 RTA C14 H141 SING N N 35 RTA C14 H142 SING N N 36 RTA C15 C16 SING N N 37 RTA C15 H151 SING N N 38 RTA C15 H152 SING N N 39 RTA C16 C27 SING N N 40 RTA C16 H116 SING N N 41 RTA C17 C18 SING N N 42 RTA C17 H171 SING N N 43 RTA C17 H172 SING N N 44 RTA C18 C19 SING N N 45 RTA C18 H181 SING N N 46 RTA C18 H182 SING N N 47 RTA C19 C20 SING N N 48 RTA C19 H191 SING N N 49 RTA C19 H192 SING N N 50 RTA C20 C21 SING N N 51 RTA C20 H201 SING N N 52 RTA C20 H202 SING N N 53 RTA C21 H221 SING N N 54 RTA C22 C26 SING N N 55 RTA C22 H222 SING N N 56 RTA C23 C24 SING N N 57 RTA C23 H231 SING N N 58 RTA C23 H232 SING N N 59 RTA C24 C25 SING N N 60 RTA C24 H241 SING N N 61 RTA C24 H242 SING N N 62 RTA C25 C26 SING N N 63 RTA C25 H251 SING N N 64 RTA C25 H252 SING N N 65 RTA C26 H261 SING N N 66 RTA C26 H262 SING N N 67 RTA C27 C31 SING N N 68 RTA C27 H227 SING N N 69 RTA C28 C29 SING N N 70 RTA C28 H281 SING N N 71 RTA C28 H282 SING N N 72 RTA C29 C30 SING N N 73 RTA C29 H291 SING N N 74 RTA C29 H292 SING N N 75 RTA C30 C31 SING N N 76 RTA C30 H301 SING N N 77 RTA C30 H302 SING N N 78 RTA C31 H311 SING N N 79 RTA C31 H312 SING N N 80 # # 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 RTA SMILES ACDLabs 10.04 "N14CCCCC1C2N8C(CCC2)C3N(CCCC3)[Ru+2]478N5CCC=CC5C6N7CCCC6" RTA SMILES_CANONICAL CACTVS 3.341 "C1CCN2[C@H](C1)[C@@H]3CCC[C@H]4[C@H]5CCCCN5[Ru++]26(N7CCCC[C@H]7[C@@H]8C=CCCN68)N34" RTA SMILES CACTVS 3.341 "C1CCN2[CH](C1)[CH]3CCC[CH]4[CH]5CCCCN5[Ru++]26(N7CCCC[CH]7[CH]8C=CCCN68)N34" RTA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCN2C(C1)C3CCCC4N3[Ru+2]25(N6C4CCCC6)N7CCCCC7C8N5CCC=C8" RTA SMILES "OpenEye OEToolkits" 1.5.0 "C1CCN2C(C1)C3CCCC4N3[Ru+2]25(N6C4CCCC6)N7CCCCC7C8N5CCC=C8" RTA InChI InChI 1.03 "InChI=1S/C15H26N3.C10H16N2.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h12-15H,1-11H2;1,5,9-10H,2-4,6-8H2;/q-3;-2;+7/t12-,13?,14?,15?;9?,10-;/m10./s1" RTA InChIKey InChI 1.03 VLDOLZCQXZUBCJ-WKTHGOLZSA-N # _pdbx_chem_comp_identifier.comp_id RTA _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "[(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN][(2R,2'S,2''R,6'S)-2,2':6',2''-terpiperidinato(3-)-kappa~3~N~1~,N~1'~,N~1''~]ruthenium(2+)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RTA "Create component" 2001-10-03 RCSB RTA "Modify descriptor" 2011-06-04 RCSB ##