data_NYN # _chem_comp.id NYN _chem_comp.name "chlorido(1,2-diaminoethane-k2N,N')(1,4,7-trithiacyclononane-k3S,S',S'')ruthenium(II) trifluoromethanesulfonate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N2 Ru S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -5 _chem_comp.pdbx_initial_date 2020-01-10 _chem_comp.pdbx_modified_date 2020-04-24 _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 337.491 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NYN _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 6TVL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NYN N1 N1 N -1 1 N N N 78.988 28.173 51.203 -1.292 -1.683 -0.346 N1 NYN 1 NYN C4 C1 C 0 1 N N N 80.722 24.168 50.807 2.553 -0.161 -1.207 C4 NYN 2 NYN C5 C2 C 0 1 N N N 81.420 25.871 52.835 0.696 -2.191 1.073 C5 NYN 3 NYN C6 C3 C 0 1 N N N 82.009 27.273 52.732 0.113 -1.375 2.167 C6 NYN 4 NYN C7 C4 C 0 1 N N N 83.406 27.118 50.365 -1.291 1.858 1.447 C7 NYN 5 NYN C8 C5 C 0 1 N N N 83.031 26.749 48.909 -0.543 2.617 0.388 C8 NYN 6 NYN C1 C6 C 0 1 N N N 78.846 29.516 50.652 -2.572 -1.316 -0.966 C1 NYN 7 NYN C2 C7 C 0 1 N N N 78.917 29.470 49.122 -2.566 0.144 -1.435 C2 NYN 8 NYN C3 C8 C 0 1 N N N 81.730 24.403 49.653 2.612 1.120 -0.388 C3 NYN 9 NYN N2 N2 N -1 1 N N N 80.012 28.572 48.654 -1.155 0.412 -1.847 N2 NYN 10 NYN S1 S1 S -1 1 N N N 81.611 25.852 48.846 0.955 1.812 -0.209 S1 NYN 11 NYN S2 S2 S -1 1 N N N 80.291 25.544 51.629 1.687 -1.403 -0.214 S2 NYN 12 NYN S3 S3 S -1 1 N N N 82.118 27.822 51.162 -0.614 0.240 1.849 S3 NYN 13 NYN RU RU1 RU 0 0 N N N 80.304 27.118 50.060 -0.145 -0.128 -0.303 RU NYN 14 NYN H2 H2 H 0 1 N N N 79.811 23.721 50.383 2.009 0.019 -2.135 H2 NYN 15 NYN H3 H3 H 0 1 N N N 81.176 23.467 51.523 3.563 -0.503 -1.435 H3 NYN 16 NYN H4 H4 H 0 1 N N N 80.928 25.768 53.813 1.310 -2.983 1.543 H4 NYN 17 NYN H5 H5 H 0 1 N N N 82.238 25.140 52.757 -0.139 -2.728 0.582 H5 NYN 18 NYN H6 H6 H 0 1 N N N 83.018 27.262 53.170 -0.658 -2.001 2.663 H6 NYN 19 NYN H7 H7 H 0 1 N N N 81.370 27.964 53.301 0.902 -1.247 2.935 H7 NYN 20 NYN H8 H8 H 0 1 N N N 83.704 26.205 50.901 -1.314 2.471 2.359 H8 NYN 21 NYN H9 H9 H 0 1 N N N 84.248 27.825 50.350 -2.331 1.735 1.113 H9 NYN 22 NYN H10 H10 H 0 1 N N N 83.847 26.157 48.469 -1.218 2.781 -0.463 H10 NYN 23 NYN H11 H11 H 0 1 N N N 82.895 27.674 48.330 -0.277 3.603 0.791 H11 NYN 24 NYN H12 H12 H 0 1 N N N 79.657 30.153 51.034 -2.753 -1.967 -1.825 H12 NYN 25 NYN H13 H13 H 0 1 N N N 77.876 29.934 50.958 -3.375 -1.456 -0.239 H13 NYN 26 NYN H14 H14 H 0 1 N N N 79.100 30.486 48.742 -3.231 0.268 -2.283 H14 NYN 27 NYN H15 H15 H 0 1 N N N 77.958 29.099 48.730 -2.843 0.800 -0.615 H15 NYN 28 NYN H16 H16 H 0 1 N N N 81.588 23.598 48.917 3.025 0.904 0.600 H16 NYN 29 NYN H17 H17 H 0 1 N N N 82.743 24.339 50.076 3.257 1.845 -0.891 H17 NYN 30 # # 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 NYN N2 C2 SING N N 1 NYN N2 RU SING N N 2 NYN S1 C8 SING N N 3 NYN S1 C3 SING N N 4 NYN S1 RU SING N N 5 NYN C8 C7 SING N N 6 NYN C2 C1 SING N N 7 NYN C3 C4 SING N N 8 NYN RU S3 SING N N 9 NYN RU N1 SING N N 10 NYN RU S2 SING N N 11 NYN C7 S3 SING N N 12 NYN C1 N1 SING N N 13 NYN C4 S2 SING N N 14 NYN S3 C6 SING N N 15 NYN S2 C5 SING N N 16 NYN C6 C5 SING N N 17 NYN C4 H2 SING N N 18 NYN C4 H3 SING N N 19 NYN C5 H4 SING N N 20 NYN C5 H5 SING N N 21 NYN C6 H6 SING N N 22 NYN C6 H7 SING N N 23 NYN C7 H8 SING N N 24 NYN C7 H9 SING N N 25 NYN C8 H10 SING N N 26 NYN C8 H11 SING N N 27 NYN C1 H12 SING N N 28 NYN C1 H13 SING N N 29 NYN C2 H14 SING N N 30 NYN C2 H15 SING N N 31 NYN C3 H16 SING N N 32 NYN C3 H17 SING N N 33 # # 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 NYN InChI InChI 1.03 "InChI=1S/C6H12S3.C2H4N2.Ru/c1-2-8-5-6-9-4-3-7-1;3-1-2-4;/h1-6H2;1-2H2;/q;-2;-3" NYN InChIKey InChI 1.03 ZNOIBYRQMPADCX-UHFFFAOYSA-N NYN SMILES_CANONICAL CACTVS 3.385 "C1C[N-][Ru]23([N-]1)[S-]4CC[S-]2CC[S-]3CC4" NYN SMILES CACTVS 3.385 "C1C[N-][Ru]23([N-]1)[S-]4CC[S-]2CC[S-]3CC4" NYN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[N-][Ru]23([N-]1)[S-]4CC[S-]2CC[S-]3CC4" NYN SMILES "OpenEye OEToolkits" 2.0.7 "C1C[N-][Ru]23([N-]1)[S-]4CC[S-]2CC[S-]3CC4" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NYN "Create component" 2020-01-10 PDBE NYN "Modify name" 2020-01-13 PDBE NYN "Modify name" 2020-01-14 PDBE NYN "Initial release" 2020-04-29 RCSB ##