data_RPS # _chem_comp.id RPS _chem_comp.name "PHTALIMIDE-RUTHENIUM COMPLEX" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N2 O3 Ru S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2012-04-27 _chem_comp.pdbx_modified_date 2014-09-05 _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 532.641 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RPS _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 4AS0 _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 RPS O47 O47 O 0 1 N N N -23.165 -35.571 2.309 -23.165 -35.571 2.309 O47 RPS 1 RPS C45 C45 C 0 1 N N N -23.150 -36.255 1.213 -23.150 -36.255 1.213 C45 RPS 2 RPS C26 C26 C 0 1 Y N N -22.897 -35.643 -0.141 -22.897 -35.643 -0.141 C26 RPS 3 RPS N46 N46 N 0 1 N N N -23.374 -37.581 1.194 -23.374 -37.581 1.194 N46 RPS 4 RPS C27 C27 C 0 1 N N N -23.272 -37.887 -0.124 -23.272 -37.887 -0.124 C27 RPS 5 RPS O28 O28 O 0 1 N N N -23.417 -39.095 -0.573 -23.417 -39.095 -0.573 O28 RPS 6 RPS C29 C29 C 0 1 Y N N -22.979 -36.718 -1.018 -22.979 -36.718 -1.018 C29 RPS 7 RPS C30 C30 C 0 1 Y N N -22.807 -36.563 -2.392 -22.807 -36.563 -2.392 C30 RPS 8 RPS C32 C32 C 0 1 Y N N -22.449 -35.290 -2.840 -22.449 -35.290 -2.840 C32 RPS 9 RPS C34 C34 C 0 1 Y N N -22.456 -34.216 -1.977 -22.456 -34.216 -1.977 C34 RPS 10 RPS C25 C25 C 0 1 Y N N -22.628 -34.357 -0.599 -22.628 -34.357 -0.599 C25 RPS 11 RPS C35 C35 C 0 1 Y N N -22.188 -32.968 -2.698 -22.188 -32.968 -2.698 C35 RPS 12 RPS N49 N49 N 0 1 Y N N -22.049 -33.048 -4.061 -22.049 -33.048 -4.061 N49 RPS 13 RPS C40 C40 C 0 1 Y N N -21.806 -31.946 -4.760 -21.806 -31.946 -4.760 C40 RPS 14 RPS C39 C39 C 0 1 Y N N -21.701 -30.725 -4.076 -21.701 -30.725 -4.076 C39 RPS 15 RPS C38 C38 C 0 1 Y N N -21.822 -30.624 -2.694 -21.822 -30.624 -2.694 C38 RPS 16 RPS C37 C37 C 0 1 Y N N -22.074 -31.785 -1.980 -22.074 -31.785 -1.980 C37 RPS 17 RPS RU1 RU1 RU 0 0 N N N -22.300 -34.702 -4.678 -22.300 -34.702 -4.678 RU1 RPS 18 RPS S2 S2 S 0 1 N N N -24.558 -34.354 -4.769 -24.558 -34.354 -4.769 S2 RPS 19 RPS C7 C7 C 0 1 N N N -25.161 -35.888 -4.693 -25.161 -35.888 -4.693 C7 RPS 20 RPS C8 C8 C 0 1 N N N -24.241 -36.960 -5.330 -24.241 -36.960 -5.330 C8 RPS 21 RPS S9 S9 S 0 1 N N N -22.595 -36.601 -5.335 -22.595 -36.601 -5.335 S9 RPS 22 RPS C10 C10 C 0 1 N N N -22.150 -36.665 -6.950 -22.150 -36.665 -6.950 C10 RPS 23 RPS C6 C6 C 0 1 N N N -22.493 -35.373 -7.666 -22.493 -35.373 -7.666 C6 RPS 24 RPS O3 O3 O 1 1 N N N -19.430 -35.091 -4.661 -19.430 -35.091 -4.661 O3 RPS 25 RPS S5 S5 S 0 1 N N N -22.210 -34.060 -6.683 -22.210 -34.060 -6.683 S5 RPS 26 RPS C15 C15 C 0 1 N N N -20.554 -34.959 -4.630 -20.554 -34.959 -4.630 C15 RPS 27 RPS C4 C4 C 0 1 N N N -23.583 -33.128 -6.975 -23.583 -33.128 -6.975 C4 RPS 28 RPS C3 C3 C 0 1 N N N -24.857 -33.618 -6.233 -24.857 -33.618 -6.233 C3 RPS 29 RPS H46 H46 H 0 1 N N N -23.568 -38.191 1.962 -23.568 -38.191 1.962 H46 RPS 30 RPS H25 H25 H 0 1 N N N -22.556 -33.515 0.074 -22.556 -33.515 0.074 H25 RPS 31 RPS H30 H30 H 0 1 N N N -22.944 -37.387 -3.077 -22.944 -37.387 -3.077 H30 RPS 32 RPS H37 H37 H 0 1 N N N -22.178 -31.770 -0.905 -22.178 -31.770 -0.905 H37 RPS 33 RPS H40 H40 H 0 1 N N N -21.691 -31.988 -5.833 -21.691 -31.988 -5.833 H40 RPS 34 RPS H39 H39 H 0 1 N N N -21.519 -29.826 -4.647 -21.519 -29.826 -4.647 H39 RPS 35 RPS H38 H38 H 0 1 N N N -21.723 -29.672 -2.194 -21.723 -29.672 -2.194 H38 RPS 36 RPS H71 H71 H 0 1 N N N -25.313 -36.148 -3.635 -25.313 -36.148 -3.635 H71 RPS 37 RPS H72 H72 H 0 1 N N N -26.128 -35.906 -5.218 -26.128 -35.906 -5.218 H72 RPS 38 RPS H31 H31 H 0 1 N N N -25.377 -34.339 -6.881 -25.377 -34.339 -6.881 H31 RPS 39 RPS H32 H32 H 0 1 N N N -25.508 -32.749 -6.055 -25.508 -32.749 -6.055 H32 RPS 40 RPS H81 H81 H 0 1 N N N -24.380 -37.899 -4.774 -24.380 -37.899 -4.774 H81 RPS 41 RPS H82 H82 H 0 1 N N N -24.559 -37.101 -6.373 -24.559 -37.102 -6.373 H82 RPS 42 RPS H101 H101 H 0 0 N N N -21.065 -36.835 -7.017 -21.065 -36.835 -7.017 H101 RPS 43 RPS H102 H102 H 0 0 N N N -22.682 -37.496 -7.436 -22.682 -37.496 -7.436 H102 RPS 44 RPS H61 H61 H 0 1 N N N -21.873 -35.286 -8.571 -21.873 -35.286 -8.571 H61 RPS 45 RPS H62 H62 H 0 1 N N N -23.556 -35.389 -7.950 -23.556 -35.389 -7.950 H62 RPS 46 RPS H41 H41 H 0 1 N N N -23.374 -32.096 -6.656 -23.374 -32.096 -6.656 H41 RPS 47 RPS H42 H42 H 0 1 N N N -23.786 -33.143 -8.056 -23.786 -33.143 -8.056 H42 RPS 48 # 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 RPS O47 C45 DOUB N N 1 RPS C45 C26 SING N N 2 RPS C45 N46 SING N N 3 RPS C26 C29 SING Y N 4 RPS C26 C25 DOUB Y N 5 RPS N46 C27 SING N N 6 RPS C27 O28 DOUB N N 7 RPS C27 C29 SING N N 8 RPS C29 C30 DOUB Y N 9 RPS C30 C32 SING Y N 10 RPS C32 C34 DOUB Y N 11 RPS C32 RU1 SING N N 12 RPS C34 C25 SING Y N 13 RPS C34 C35 SING N N 14 RPS C35 N49 DOUB Y N 15 RPS C35 C37 SING Y N 16 RPS N49 C40 SING Y N 17 RPS N49 RU1 SING N N 18 RPS C40 C39 DOUB Y N 19 RPS C39 C38 SING Y N 20 RPS C38 C37 DOUB Y N 21 RPS RU1 S2 SING N N 22 RPS RU1 S9 SING N N 23 RPS RU1 S5 SING N N 24 RPS RU1 C15 SING N N 25 RPS S2 C7 SING N N 26 RPS S2 C3 SING N N 27 RPS C7 C8 SING N N 28 RPS C8 S9 SING N N 29 RPS S9 C10 SING N N 30 RPS C10 C6 SING N N 31 RPS C6 S5 SING N N 32 RPS S5 C4 SING N N 33 RPS C4 C3 SING N N 34 RPS O3 C15 TRIP N N 35 RPS N46 H46 SING N N 36 RPS C25 H25 SING N N 37 RPS C30 H30 SING N N 38 RPS C37 H37 SING N N 39 RPS C40 H40 SING N N 40 RPS C39 H39 SING N N 41 RPS C38 H38 SING N N 42 RPS C7 H71 SING N N 43 RPS C7 H72 SING N N 44 RPS C3 H31 SING N N 45 RPS C3 H32 SING N N 46 RPS C8 H81 SING N N 47 RPS C8 H82 SING N N 48 RPS C10 H101 SING N N 49 RPS C10 H102 SING N N 50 RPS C6 H61 SING N N 51 RPS C6 H62 SING N N 52 RPS C4 H41 SING N N 53 RPS C4 H42 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 RPS SMILES ACDLabs 12.01 "O=C2c1cc7c(cc1C(=O)N2)c3ccccn3[Ru]675(C#[O+])S4CCS6CCS5CC4" RPS InChI InChI 1.03 "InChI=1S/C13H7N2O2.C6H12S3.CO.Ru/c16-12-9-5-4-8(7-10(9)13(17)15-12)11-3-1-2-6-14-11;1-2-8-5-6-9-4-3-7-1;1-2;/h1-3,5-7H,(H,15,16,17);1-6H2;;/q;;+1;" RPS InChIKey InChI 1.03 WXCRGLMCKGBQGT-UHFFFAOYSA-N RPS SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=O)c2cc(c([Ru]C#[O+])cc12)c3ccccn3.C4CSCCSCCS4" RPS SMILES CACTVS 3.385 "O=C1NC(=O)c2cc(c([Ru]C#[O+])cc12)c3ccccn3.C4CSCCSCCS4" RPS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c2c(cc3c1C4=[N]([Ru]356([S]7CC[S]5CC[S]6CC7)C#[O+])C=CC=C4)C(=O)NC2=O" RPS SMILES "OpenEye OEToolkits" 1.9.2 "c1c2c(cc3c1C4=[N]([Ru]356([S]7CC[S]5CC[S]6CC7)C#[O+])C=CC=C4)C(=O)NC2=O" # 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 RPS "SYSTEMATIC NAME" ACDLabs 12.01 "carbonyl[1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium(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 RPS "Create component" 2012-04-27 EBI RPS "Initial release" 2012-09-28 RCSB RPS "Modify descriptor" 2014-09-05 RCSB #