data_B1R # _chem_comp.id B1R _chem_comp.name "[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 N2 O2 Ru S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms biotinylruthenocene _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-06 _chem_comp.pdbx_modified_date 2021-03-01 _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 449.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B1R _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 4I60 _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 B1R N1 N1 N 0 1 N N N 40.550 30.553 9.411 40.550 30.553 9.411 N1 B1R 1 B1R S1 S1 S 0 1 N N N 41.957 30.529 6.287 41.957 30.529 6.287 S1 B1R 2 B1R RU1 RU1 RU 0 0 N N N 45.253 24.010 2.165 45.253 24.010 2.165 RU1 B1R 3 B1R C2 C2 C 0 1 N N S 42.528 29.049 7.025 42.528 29.049 7.025 C2 B1R 4 B1R N2 N2 N 0 1 N N N 42.453 29.505 9.440 42.453 29.505 9.440 N2 B1R 5 B1R C3 C3 C 0 1 N N N 41.731 30.459 9.985 41.731 30.459 9.985 C3 B1R 6 B1R O3 O3 O 0 1 N N N 42.129 31.211 10.862 42.129 31.211 10.862 O3 B1R 7 B1R C4 C4 C 0 1 N N S 41.762 28.868 8.323 41.762 28.868 8.323 C4 B1R 8 B1R C5 C5 C 0 1 N N R 40.427 29.666 8.274 40.427 29.666 8.274 C5 B1R 9 B1R C6 C6 C 0 1 N N N 40.359 30.481 7.016 40.359 30.481 7.016 C6 B1R 10 B1R C7 C7 C 0 1 N N N 44.054 29.149 7.252 44.054 29.149 7.252 C7 B1R 11 B1R C8 C8 C 0 1 N N N 44.803 27.927 6.689 44.803 27.927 6.689 C8 B1R 12 B1R C9 C9 C 0 1 N N N 45.016 28.020 5.169 45.016 28.020 5.169 C9 B1R 13 B1R C10 C10 C 0 1 N N N 46.347 27.355 4.728 46.347 27.355 4.728 C10 B1R 14 B1R C11 C11 C 0 1 N N N 46.142 25.860 4.422 46.142 25.860 4.422 C11 B1R 15 B1R O12 O12 O 0 1 N N N 45.676 25.146 5.271 45.676 25.146 5.271 O12 B1R 16 B1R C14 C14 C 0 1 N N N 47.249 23.589 1.709 47.249 23.589 1.709 C14 B1R 17 B1R C15 C15 C 0 1 N N N 46.877 24.672 1.004 46.877 24.672 1.004 C15 B1R 18 B1R C16 C16 C 0 1 N N N 46.477 25.652 1.714 46.477 25.652 1.714 C16 B1R 19 B1R C17 C17 C 0 1 N N N 46.779 25.240 3.114 46.779 25.240 3.114 C17 B1R 20 B1R C18 C18 C 0 1 N N N 47.236 23.958 2.981 47.236 23.958 2.981 C18 B1R 21 B1R C19 C19 C 0 1 N N N 43.588 23.563 3.293 43.588 23.563 3.293 C19 B1R 22 B1R C20 C20 C 0 1 N N N 43.882 22.494 2.562 43.882 22.494 2.562 C20 B1R 23 B1R C21 C21 C 0 1 N N N 43.874 22.740 1.292 43.874 22.740 1.292 C21 B1R 24 B1R C22 C22 C 0 1 N N N 43.419 24.057 1.197 43.419 24.057 1.197 C22 B1R 25 B1R C23 C23 C 0 1 N N N 43.226 24.448 2.403 43.226 24.448 2.403 C23 B1R 26 B1R H1 H1 H 0 1 N N N 39.824 31.165 9.724 39.824 31.165 9.724 H1 B1R 27 B1R H2 H2 H 0 1 N N N 42.305 28.225 6.331 42.305 28.225 6.331 H2 B1R 28 B1R H3 H3 H 0 1 N N N 43.367 29.246 9.753 43.367 29.247 9.753 H3 B1R 29 B1R H4 H4 H 0 1 N N N 41.565 27.803 8.518 41.565 27.803 8.518 H4 B1R 30 B1R H5 H5 H 0 1 N N N 39.565 28.988 8.363 39.565 28.989 8.363 H5 B1R 31 B1R H6 H6 H 0 1 N N N 40.031 31.503 7.255 40.030 31.503 7.255 H6 B1R 32 B1R H7 H7 H 0 1 N N N 39.646 30.021 6.315 39.646 30.021 6.315 H7 B1R 33 B1R H8 H8 H 0 1 N N N 44.428 30.055 6.754 44.428 30.055 6.754 H8 B1R 34 B1R H9 H9 H 0 1 N N N 44.248 29.218 8.332 44.248 29.218 8.333 H9 B1R 35 B1R H10 H10 H 0 1 N N N 45.785 27.857 7.180 45.785 27.857 7.180 H10 B1R 36 B1R H11 H11 H 0 1 N N N 44.218 27.022 6.909 44.218 27.022 6.909 H11 B1R 37 B1R H12 H12 H 0 1 N N N 44.181 27.515 4.662 44.181 27.515 4.662 H12 B1R 38 B1R H13 H13 H 0 1 N N N 45.035 29.080 4.877 45.035 29.080 4.877 H13 B1R 39 B1R H14 H14 H 0 1 N N N 46.719 27.859 3.824 46.719 27.860 3.824 H14 B1R 40 B1R H15 H15 H 0 1 N N N 47.086 27.459 5.536 47.086 27.459 5.536 H15 B1R 41 B1R H16 H16 H 0 1 N N N 43.442 24.663 0.279 43.442 24.663 0.279 H16 B1R 42 # # 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 B1R N1 C3 SING N N 1 B1R N1 C5 SING N N 2 B1R S1 C2 SING N N 3 B1R S1 C6 SING N N 4 B1R C2 C4 SING N N 5 B1R C2 C7 SING N N 6 B1R N2 C3 SING N N 7 B1R N2 C4 SING N N 8 B1R C3 O3 DOUB N N 9 B1R C4 C5 SING N N 10 B1R C5 C6 SING N N 11 B1R C7 C8 SING N N 12 B1R C8 C9 SING N N 13 B1R C9 C10 SING N N 14 B1R C10 C11 SING N N 15 B1R C11 O12 DOUB N N 16 B1R C11 C17 SING N N 17 B1R C14 C15 SING N N 18 B1R C14 C18 DOUB N N 19 B1R C15 C16 DOUB N N 20 B1R C16 C17 SING N N 21 B1R C17 C18 SING N N 22 B1R C19 C20 SING N N 23 B1R C19 C23 DOUB N N 24 B1R C20 C21 DOUB N N 25 B1R C21 C22 SING N N 26 B1R C22 C23 SING N N 27 B1R RU1 C14 SING N N 28 B1R RU1 C15 SING N N 29 B1R RU1 C16 SING N N 30 B1R RU1 C17 SING N N 31 B1R RU1 C18 SING N N 32 B1R RU1 C19 SING N N 33 B1R RU1 C20 SING N N 34 B1R RU1 C21 SING N N 35 B1R RU1 C22 SING N N 36 B1R RU1 C23 SING N N 37 B1R N1 H1 SING N N 38 B1R C2 H2 SING N N 39 B1R N2 H3 SING N N 40 B1R C4 H4 SING N N 41 B1R C5 H5 SING N N 42 B1R C6 H6 SING N N 43 B1R C6 H7 SING N N 44 B1R C7 H8 SING N N 45 B1R C7 H9 SING N N 46 B1R C8 H10 SING N N 47 B1R C8 H11 SING N N 48 B1R C9 H12 SING N N 49 B1R C9 H13 SING N N 50 B1R C10 H14 SING N N 51 B1R C10 H15 SING N N 52 B1R C22 H16 SING N N 53 # # 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 B1R SMILES ACDLabs 12.01 "O=C1NC2C(SCC2N1)CCCCC(=O)C3%10C%12=C%11C6=C3[Ru]4564789%10C5=C4C9C8=C57" B1R InChI InChI 1.03 "InChI=1S/C15H15N2O2S.C5H.Ru/c18-12(10-5-1-2-6-10)7-3-4-8-13-14-11(9-20-13)16-15(19)17-14;1-2-4-5-3-1;/h11,13-14H,3-4,7-9H2,(H2,16,17,19);1H;/t11-,13-,14-;;/m0../s1" B1R InChIKey InChI 1.03 AKXPPZSWSDFJHM-SLGHVJFOSA-N B1R SMILES_CANONICAL CACTVS 3.370 "[Ru]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCC[C@@H]%11SC[C@@H]%12NC(=O)N[C@H]%11%12" B1R SMILES CACTVS 3.370 "[Ru]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCC[CH]%11SC[CH]%12NC(=O)N[CH]%11%12" B1R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)C34C5=C6[Ru]5378913(C6=C74)C4C8=C9C1=C34)NC(=O)N2" B1R SMILES "OpenEye OEToolkits" 1.7.6 "C1C2C(C(S1)CCCCC(=O)C34C5=C6[Ru]5378913(C6=C74)C4C8=C9C1=C34)NC(=O)N2" # _pdbx_chem_comp_identifier.comp_id B1R _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 "[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]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 B1R "Create component" 2012-12-06 PDBJ B1R "Modify synonyms" 2013-01-07 PDBJ B1R "Initial release" 2013-08-14 RCSB B1R "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B1R _pdbx_chem_comp_synonyms.name biotinylruthenocene _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##