data_RUD # _chem_comp.id RUD _chem_comp.name "[ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 Cl2 N3 O2 P Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-21 _chem_comp.pdbx_modified_date 2017-10-06 _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 493.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5XF3 _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 RUD RU RU1 RU 0 0 N N N -22.809 49.938 -36.890 -22.809 49.938 -36.890 RU RUD 1 RUD C18 C1 C 0 1 Y N N -23.933 49.423 -38.754 -23.933 49.423 -38.754 C18 RUD 2 RUD C17 C2 C 0 1 N N N -24.220 48.070 -39.407 -24.220 48.070 -39.407 C17 RUD 3 RUD C19 C3 C 0 1 Y N N -22.707 50.217 -39.131 -22.707 50.217 -39.131 C19 RUD 4 RUD C20 C4 C 0 1 Y N N -22.494 51.512 -38.387 -22.494 51.512 -38.387 C20 RUD 5 RUD C22 C5 C 0 1 Y N N -24.705 51.186 -37.024 -24.705 51.186 -37.024 C22 RUD 6 RUD C23 C6 C 0 1 Y N N -24.927 49.886 -37.739 -24.927 49.886 -37.739 C23 RUD 7 RUD C21 C7 C 0 1 Y N N -23.495 52.008 -37.379 -23.495 52.008 -37.379 C21 RUD 8 RUD C24 C8 C 0 1 N N N -23.160 53.347 -36.675 -23.160 53.347 -36.675 C24 RUD 9 RUD C25 C9 C 0 1 N N N -24.297 54.001 -35.865 -24.297 54.001 -35.865 C25 RUD 10 RUD C26 C10 C 0 1 N N N -25.499 54.028 -36.766 -25.499 54.028 -36.766 C26 RUD 11 RUD O1 O1 O 0 1 N N N -25.313 54.188 -37.964 -25.313 54.188 -37.964 O1 RUD 12 RUD P1 P1 P 0 1 N N N -20.566 50.501 -36.329 -20.566 50.501 -36.329 P1 RUD 13 RUD C4 C11 C 0 1 N N N -19.377 50.728 -37.702 -19.377 50.728 -37.702 C4 RUD 14 RUD C5 C12 C 0 1 N N N -20.325 52.102 -35.499 -20.325 52.102 -35.499 C5 RUD 15 RUD N3 N1 N 0 1 N N N -18.892 52.288 -35.184 -18.892 52.288 -35.184 N3 RUD 16 RUD C7 C13 C 0 1 N N N -18.076 52.347 -36.425 -18.076 52.347 -36.425 C7 RUD 17 RUD N2 N2 N 0 1 N N N -18.058 51.049 -37.130 -18.058 51.049 -37.130 N2 RUD 18 RUD C6 C14 C 0 1 N N N -17.623 49.994 -36.198 -17.623 49.994 -36.198 C6 RUD 19 RUD C8 C15 C 0 1 N N N -18.432 51.226 -34.263 -18.432 51.226 -34.263 C8 RUD 20 RUD N1 N3 N 0 1 N N N -18.399 49.906 -34.931 -18.399 49.906 -34.931 N1 RUD 21 RUD C3 C16 C 0 1 N N N -19.760 49.376 -35.152 -19.760 49.376 -35.152 C3 RUD 22 RUD O2 O2 O 0 1 N Y N -26.686 53.735 -36.248 -26.686 53.735 -36.248 O2 RUD 23 RUD CL1 CL1 CL 0 0 N Y N -23.321 48.692 -35.193 -23.321 48.692 -35.193 CL1 RUD 24 RUD CL2 CL2 CL 0 0 N Y N -21.349 48.557 -37.620 -21.349 48.557 -37.620 CL2 RUD 25 RUD H1 H1 H 0 1 N N N -23.749 47.270 -38.817 -23.749 47.270 -38.817 H1 RUD 26 RUD H2 H2 H 0 1 N N N -25.307 47.905 -39.447 -25.307 47.905 -39.447 H2 RUD 27 RUD H3 H3 H 0 1 N N N -23.810 48.061 -40.428 -23.810 48.061 -40.428 H3 RUD 28 RUD H8 H8 H 0 1 N N N -22.322 53.162 -35.986 -22.322 53.162 -35.986 H8 RUD 29 RUD H9 H9 H 0 1 N N N -22.847 54.063 -37.449 -22.847 54.063 -37.449 H9 RUD 30 RUD H10 H10 H 0 1 N N N -24.511 53.409 -34.963 -24.511 53.409 -34.963 H10 RUD 31 RUD H11 H11 H 0 1 N N N -24.017 55.024 -35.574 -24.017 55.024 -35.574 H11 RUD 32 RUD H12 H12 H 0 1 N N N -19.310 49.802 -38.292 -19.310 49.802 -38.292 H12 RUD 33 RUD H13 H13 H 0 1 N N N -19.711 51.552 -38.350 -19.711 51.552 -38.350 H13 RUD 34 RUD H14 H14 H 0 1 N N N -20.662 52.912 -36.162 -20.662 52.912 -36.162 H14 RUD 35 RUD H15 H15 H 0 1 N N N -20.910 52.123 -34.568 -20.910 52.123 -34.568 H15 RUD 36 RUD H17 H17 H 0 1 N N N -18.500 53.110 -37.094 -18.500 53.110 -37.094 H17 RUD 37 RUD H18 H18 H 0 1 N N N -17.045 52.623 -36.161 -17.045 52.623 -36.161 H18 RUD 38 RUD H20 H20 H 0 1 N N N -17.707 49.027 -36.716 -17.707 49.027 -36.716 H20 RUD 39 RUD H21 H21 H 0 1 N N N -16.570 50.181 -35.940 -16.570 50.181 -35.940 H21 RUD 40 RUD H22 H22 H 0 1 N N N -17.420 51.473 -33.909 -17.420 51.473 -33.909 H22 RUD 41 RUD H23 H23 H 0 1 N N N -19.118 51.175 -33.405 -19.118 51.175 -33.405 H23 RUD 42 RUD H25 H25 H 0 1 N N N -20.318 49.354 -34.204 -20.318 49.354 -34.204 H25 RUD 43 RUD H26 H26 H 0 1 N N N -19.709 48.360 -35.571 -19.709 48.360 -35.571 H26 RUD 44 RUD H27 H27 H 0 1 N N N -27.330 53.676 -36.944 -27.330 53.676 -36.944 H27 RUD 45 RUD H4 H4 H 0 1 N N N -22.020 49.877 -39.892 -22.020 49.877 -39.892 H4 RUD 46 RUD H5 H5 H 0 1 N N N -21.606 52.094 -38.582 -21.606 52.094 -38.582 H5 RUD 47 RUD H6 H6 H 0 1 N N N -25.399 51.525 -36.270 -25.399 51.525 -36.270 H6 RUD 48 RUD H7 H7 H 0 1 N N N -25.800 49.288 -37.521 -25.800 49.288 -37.521 H7 RUD 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 RUD RU P1 SING N N 1 RUD RU CL1 SING N N 2 RUD RU CL2 SING N N 3 RUD C18 C17 SING N N 4 RUD C18 C19 SING Y N 5 RUD C18 C23 DOUB Y N 6 RUD C19 C20 DOUB Y N 7 RUD C20 C21 SING Y N 8 RUD C22 C23 SING Y N 9 RUD C22 C21 DOUB Y N 10 RUD C21 C24 SING N N 11 RUD C24 C25 SING N N 12 RUD C25 C26 SING N N 13 RUD C26 O1 DOUB N N 14 RUD C26 O2 SING N N 15 RUD P1 C4 SING N N 16 RUD P1 C5 SING N N 17 RUD P1 C3 SING N N 18 RUD C4 N2 SING N N 19 RUD C5 N3 SING N N 20 RUD N3 C7 SING N N 21 RUD N3 C8 SING N N 22 RUD C7 N2 SING N N 23 RUD N2 C6 SING N N 24 RUD C6 N1 SING N N 25 RUD C8 N1 SING N N 26 RUD N1 C3 SING N N 27 RUD C17 H1 SING N N 28 RUD C17 H2 SING N N 29 RUD C17 H3 SING N N 30 RUD C24 H8 SING N N 31 RUD C24 H9 SING N N 32 RUD C25 H10 SING N N 33 RUD C25 H11 SING N N 34 RUD C4 H12 SING N N 35 RUD C4 H13 SING N N 36 RUD C5 H14 SING N N 37 RUD C5 H15 SING N N 38 RUD C7 H17 SING N N 39 RUD C7 H18 SING N N 40 RUD C6 H20 SING N N 41 RUD C6 H21 SING N N 42 RUD C8 H22 SING N N 43 RUD C8 H23 SING N N 44 RUD C3 H25 SING N N 45 RUD C3 H26 SING N N 46 RUD O2 H27 SING N N 47 RUD C19 H4 SING N N 48 RUD C20 H5 SING N N 49 RUD C22 H6 SING N N 50 RUD C23 H7 SING N N 51 RUD RU C18 SING N N 52 RUD RU C19 SING N N 53 RUD RU C20 SING N N 54 RUD RU C21 SING N N 55 RUD RU C22 SING N N 56 RUD RU C23 SING N N 57 # 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 RUD SMILES ACDLabs 12.01 "[Ru](P13CN2CN(C1)CN(C2)C3)(Cl)Cl.c1(C)ccc(cc1)CCC(=O)O" RUD InChI InChI 1.03 "InChI=1S/C10H12O2.C6H12N3P.2ClH.Ru/c1-8-2-4-9(5-3-8)6-7-10(11)12;1-7-2-9-3-8(1)5-10(4-7)6-9;;;/h2-5H,6-7H2,1H3,(H,11,12);1-6H2;2*1H;/q;;;;+1/p-1" RUD InChIKey InChI 1.03 UZIJOIXYBLAWLW-UHFFFAOYSA-M RUD SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(CCC(O)=O)cc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4" RUD SMILES CACTVS 3.385 "Cc1ccc(CCC(O)=O)cc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4" RUD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)CCC(=O)O.C1N2CN3CN1C[P](C2)(C3)[Ru](Cl)Cl" RUD SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)CCC(=O)O.C1N2CN3CN1C[P](C2)(C3)[Ru](Cl)Cl" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier RUD "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-methylphenyl)propanoic acid - dichloro(1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]dec-7-yl)ruthenium (1:1)" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RUD "Create component" 2015-08-21 PDBJ RUD "Modify formula" 2016-01-21 PDBJ RUD "Modify model coordinates code" 2017-10-04 PDBJ RUD "Initial release" 2017-10-11 RCSB #