data_OSV # _chem_comp.id OSV _chem_comp.name "RUTHENIUM OCTASPORINE 4" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H31 F N4 O3 Ru S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-23 _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 707.888 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OSV _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 2YAK _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 OSV C C C 0 1 N N N -11.070 -12.033 20.367 -11.070 -12.033 20.367 C OSV 1 OSV N N N 0 1 N N N -10.845 -11.147 19.655 -10.845 -11.147 19.655 N OSV 2 OSV S S S 0 1 N N N -11.461 -13.343 21.451 -11.461 -13.343 21.451 S OSV 3 OSV RU RU RU 0 0 N N N -11.688 -9.871 18.293 -11.688 -9.871 18.293 RU OSV 4 OSV C6 C6 C 0 1 N N N -11.228 -6.897 18.633 -11.228 -6.897 18.633 C6 OSV 5 OSV C7 C7 C 0 1 N N N -11.536 -7.184 17.128 -11.536 -7.184 17.128 C7 OSV 6 OSV C8 C8 C 0 1 N N N -13.912 -8.113 17.215 -13.912 -8.113 17.215 C8 OSV 7 OSV C9 C9 C 0 1 N N N -14.607 -8.964 18.281 -14.607 -8.964 18.281 C9 OSV 8 OSV C10 C10 C 0 1 N N N -13.269 -8.537 20.543 -13.269 -8.537 20.543 C10 OSV 9 OSV C11 C11 C 0 1 N N N -11.799 -8.188 20.832 -11.799 -8.188 20.832 C11 OSV 10 OSV S16 S16 S 0 1 N N N -10.984 -8.347 19.423 -10.984 -8.347 19.423 S16 OSV 11 OSV S17 S17 S 0 1 N N N -12.346 -8.638 16.956 -12.346 -8.638 16.956 S17 OSV 12 OSV S18 S18 S 0 1 N N N -13.392 -9.576 19.248 -13.392 -9.576 19.248 S18 OSV 13 OSV CAA CAA C 0 1 N N N -14.837 -17.504 15.261 -14.837 -17.504 15.261 CAA OSV 14 OSV CAB CAB C 0 1 N N N -14.683 -15.832 13.132 -14.683 -15.832 13.132 CAB OSV 15 OSV OAC OAC O 0 1 N N N -7.529 -12.056 12.659 -7.529 -12.056 12.659 OAC OSV 16 OSV OAD OAD O 0 1 N N N -11.235 -14.583 12.652 -11.235 -14.583 12.652 OAD OSV 17 OSV F1 F1 F 0 1 N N N -6.624 -8.524 16.078 -6.624 -8.524 16.078 F1 OSV 18 OSV CAF CAF C 0 1 Y N N -15.077 -13.696 16.899 -15.077 -13.696 16.899 CAF OSV 19 OSV CAG CAG C 0 1 Y N N -14.251 -12.699 17.352 -14.251 -12.699 17.352 CAG OSV 20 OSV CAH CAH C 0 1 N N N -8.671 -9.075 17.129 -8.671 -9.075 17.129 CAH OSV 21 OSV CAI CAI C 0 1 N N N -7.963 -10.272 15.124 -7.963 -10.272 15.124 CAI OSV 22 OSV CAJ CAJ C 0 1 Y N N -13.519 -14.158 15.078 -13.519 -14.158 15.078 CAJ OSV 23 OSV NAK NAK N 0 1 N N N -9.876 -9.866 17.122 -9.876 -9.866 17.122 NAK OSV 24 OSV NAL NAL N 0 1 N N N -9.271 -13.470 12.383 -9.271 -13.470 12.383 NAL OSV 25 OSV NAM NAM N 0 1 N N N -12.190 -11.568 16.967 -12.190 -11.568 16.967 NAM OSV 26 OSV OAN OAN O 0 1 N N N -15.634 -15.433 15.459 -15.634 -15.433 15.459 OAN OSV 27 OSV CAO CAO C 0 1 N N N -7.739 -9.283 16.114 -7.739 -9.283 16.114 CAO OSV 28 OSV CAP CAP C 0 1 Y N N -14.707 -14.449 15.807 -14.707 -14.449 15.807 CAP OSV 29 OSV CAQ CAQ C 0 1 N N N -8.621 -12.506 13.033 -8.621 -12.506 13.033 CAQ OSV 30 OSV CAR CAR C 0 1 N N N -10.422 -13.723 13.039 -10.422 -13.723 13.039 CAR OSV 31 OSV CAS CAS C 0 1 Y N N -13.077 -12.465 16.680 -13.077 -12.465 16.680 CAS OSV 32 OSV CAT CAT C 0 1 Y N N -12.676 -13.173 15.531 -12.676 -13.173 15.531 CAT OSV 33 OSV CAU CAU C 0 1 N N N -9.109 -11.076 15.141 -9.109 -11.076 15.141 CAU OSV 34 OSV CAV CAV C 0 1 N N N -10.043 -10.869 16.135 -10.043 -10.869 16.135 CAV OSV 35 OSV CAW CAW C 0 1 N N N -11.185 -11.642 16.126 -11.185 -11.642 16.126 CAW OSV 36 OSV CAX CAX C 0 1 N N S -9.352 -12.081 14.172 -9.352 -12.081 14.172 CAX OSV 37 OSV CAY CAY C 0 1 N N N -10.518 -12.879 14.176 -10.518 -12.879 14.176 CAY OSV 38 OSV CAZ CAZ C 0 1 N N N -11.453 -12.641 15.155 -11.453 -12.641 15.155 CAZ OSV 39 OSV CBA CBA C 0 1 N N N -15.427 -16.406 14.363 -15.427 -16.406 14.363 CBA OSV 40 OSV HN HN H 0 1 N N N -9.874 -10.920 19.736 -9.874 -10.920 19.736 HN OSV 41 OSV H6 H6 H 0 1 N N N -10.324 -6.276 18.713 -10.324 -6.275 18.713 H6 OSV 42 OSV H6A H6A H 0 1 N N N -12.074 -6.362 19.090 -12.074 -6.362 19.090 H6A OSV 43 OSV H7 H7 H 0 1 N N N -12.164 -6.374 16.729 -12.164 -6.374 16.729 H7 OSV 44 OSV H7A H7A H 0 1 N N N -10.586 -7.241 16.577 -10.586 -7.241 16.577 H7A OSV 45 OSV H8 H8 H 0 1 N N N -13.887 -7.067 17.553 -13.887 -7.067 17.553 H8 OSV 46 OSV H8A H8A H 0 1 N N N -14.473 -8.203 16.273 -14.473 -8.203 16.273 H8A OSV 47 OSV H9 H9 H 0 1 N N N -15.302 -8.351 18.874 -15.302 -8.351 18.874 H9 OSV 48 OSV H9A H9A H 0 1 N N N -15.201 -9.770 17.826 -15.201 -9.770 17.826 H9A OSV 49 OSV H10 H10 H 0 1 N N N -13.817 -7.612 20.312 -13.817 -7.612 20.312 H10 OSV 50 OSV H10A H10A H 0 0 N N N -13.694 -9.029 21.430 -13.694 -9.029 21.430 H10A OSV 51 OSV H11 H11 H 0 1 N N N -11.718 -7.157 21.206 -11.718 -7.157 21.206 H11 OSV 52 OSV H11A H11A H 0 0 N N N -11.383 -8.854 21.602 -11.383 -8.854 21.602 H11A OSV 53 OSV HAA HAA H 0 1 N N N -14.696 -18.423 14.673 -14.696 -18.423 14.673 HAA OSV 54 OSV HAAA HAAA H 0 0 N N N -13.867 -17.171 15.658 -13.867 -17.171 15.658 HAAA OSV 55 OSV HAAB HAAB H 0 0 N N N -15.526 -17.705 16.095 -15.526 -17.705 16.095 HAAB OSV 56 OSV HAB HAB H 0 1 N N N -15.394 -15.696 12.304 -15.394 -15.696 12.304 HAB OSV 57 OSV HABA HABA H 0 0 N N N -14.235 -14.862 13.394 -14.235 -14.862 13.394 HABA OSV 58 OSV HABB HABB H 0 0 N N N -13.891 -16.531 12.824 -13.891 -16.531 12.824 HABB OSV 59 OSV HAF HAF H 0 1 N N N -16.015 -13.890 17.398 -16.015 -13.890 17.397 HAF OSV 60 OSV HAG HAG H 0 1 N N N -14.518 -12.111 18.218 -14.518 -12.111 18.218 HAG OSV 61 OSV HAH HAH H 0 1 N N N -8.495 -8.340 17.901 -8.495 -8.340 17.901 HAH OSV 62 OSV HAI HAI H 0 1 N N N -7.234 -10.408 14.339 -7.234 -10.408 14.339 HAI OSV 63 OSV HAJ HAJ H 0 1 N N N -13.283 -14.706 14.178 -13.283 -14.706 14.178 HAJ OSV 64 OSV HNAL HNAL H 0 0 N N N -8.959 -13.928 11.551 -8.959 -13.928 11.551 HNAL OSV 65 OSV HBA HBA H 0 1 N N N -16.265 -16.768 13.750 -16.265 -16.768 13.750 HBA OSV 66 OSV HS HS H 0 1 N N N -11.558 -14.450 20.776 -11.558 -14.450 20.777 HS OSV 67 OSV HS16 HS16 H 0 0 N N N -9.730 -8.616 19.638 -9.730 -8.616 19.638 HS16 OSV 68 OSV HS17 HS17 H 0 0 N N N -12.213 -9.282 15.835 -12.213 -9.283 15.835 HS17 OSV 69 OSV HS18 HS18 H 0 0 N N N -13.689 -10.775 19.654 -13.689 -10.775 19.654 HS18 OSV 70 OSV HAX HAX H 0 1 N N N -8.713 -11.365 14.709 -8.713 -11.365 14.709 HAX OSV 71 # 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 OSV N C SING N N 1 OSV C S TRIP N N 2 OSV RU N SING N N 3 OSV N HN SING N N 4 OSV S17 RU SING N N 5 OSV NAM RU SING N N 6 OSV NAK RU SING N N 7 OSV RU S18 SING N N 8 OSV RU S16 SING N N 9 OSV C7 C6 SING N N 10 OSV C6 S16 SING N N 11 OSV C6 H6 SING N N 12 OSV C6 H6A SING N N 13 OSV S17 C7 SING N N 14 OSV C7 H7 SING N N 15 OSV C7 H7A SING N N 16 OSV S17 C8 SING N N 17 OSV C8 C9 SING N N 18 OSV C8 H8 SING N N 19 OSV C8 H8A SING N N 20 OSV C9 S18 SING N N 21 OSV C9 H9 SING N N 22 OSV C9 H9A SING N N 23 OSV S18 C10 SING N N 24 OSV C10 C11 SING N N 25 OSV C10 H10 SING N N 26 OSV C10 H10A SING N N 27 OSV S16 C11 SING N N 28 OSV C11 H11 SING N N 29 OSV C11 H11A SING N N 30 OSV CBA CAA SING N N 31 OSV CAA HAA SING N N 32 OSV CAA HAAA SING N N 33 OSV CAA HAAB SING N N 34 OSV CAB CBA SING N N 35 OSV CAB HAB SING N N 36 OSV CAB HABA SING N N 37 OSV CAB HABB SING N N 38 OSV OAC CAQ DOUB N N 39 OSV OAD CAR DOUB N N 40 OSV F1 CAO SING N N 41 OSV CAP CAF DOUB Y N 42 OSV CAF CAG SING Y N 43 OSV CAF HAF SING N N 44 OSV CAS CAG DOUB Y N 45 OSV CAG HAG SING N N 46 OSV CAO CAH DOUB N N 47 OSV NAK CAH SING N N 48 OSV CAH HAH SING N N 49 OSV CAI CAU DOUB N N 50 OSV CAI CAO SING N N 51 OSV CAI HAI SING N N 52 OSV CAJ CAT DOUB Y N 53 OSV CAJ CAP SING Y N 54 OSV CAJ HAJ SING N N 55 OSV CAV NAK SING N N 56 OSV NAL CAQ SING N N 57 OSV NAL CAR SING N N 58 OSV NAL HNAL SING N N 59 OSV CAW NAM SING N N 60 OSV CAS NAM SING N N 61 OSV CBA OAN SING N N 62 OSV OAN CAP SING N N 63 OSV CAQ CAX SING N N 64 OSV CAR CAY SING N N 65 OSV CAT CAS SING Y N 66 OSV CAZ CAT SING N N 67 OSV CAX CAU SING N N 68 OSV CAU CAV SING N N 69 OSV CAW CAV DOUB N N 70 OSV CAZ CAW SING N N 71 OSV CAX CAY SING N N 72 OSV CAY CAZ DOUB N N 73 OSV CBA HBA SING N N 74 OSV S HS SING N N 75 OSV S16 HS16 SING N N 76 OSV S17 HS17 SING N N 77 OSV S18 HS18 SING N N 78 OSV CAX HAX SING N N 79 # 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 OSV SMILES_CANONICAL CACTVS 3.352 "CC(C)Oc1ccc2N3C4=C5N(C=C(F)C=C5[C@@H]6C(=O)NC(=O)C6=C4c2c1)[Ru]378(NC#[SH])[SH]9CC[SH]7CC[SH]8CC9" OSV SMILES CACTVS 3.352 "CC(C)Oc1ccc2N3C4=C5N(C=C(F)C=C5[CH]6C(=O)NC(=O)C6=C4c2c1)[Ru]378(NC#[SH])[SH]9CC[SH]7CC[SH]8CC9" OSV SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)Oc1ccc2c(c1)C3=C4C(C5=CC(=CN6C5=C3N2[Ru]678(S9CCS7CCS8CC9)NC#S)F)C(=O)NC4=O" OSV SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)Oc1ccc2c(c1)C3=C4C(C5=CC(=CN6C5=C3N2[Ru]678(S9CCS7CCS8CC9)NC#S)F)C(=O)NC4=O" OSV InChI InChI 1.03 "InChI=1S/C20H16FN3O3.C6H12S3.CH2NS.Ru/c1-8(2)27-10-3-4-13-11(6-10)14-16-15(19(25)24-20(16)26)12-5-9(21)7-22-17(12)18(14)23-13;1-2-8-5-6-9-4-3-7-1;2-1-3;/h3-8,15H,1-2H3,(H3,22,23,24,25,26);1-6H2;2-3H;/q;;-1;/p+1/t15-;;;/m0.../s1" OSV InChIKey InChI 1.03 ACWICPOFNPWEAE-CFZZCFLMSA-O # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OSV "Create component" 2011-02-23 EBI OSV "Modify aromatic_flag" 2011-06-04 RCSB OSV "Modify descriptor" 2011-06-04 RCSB #