data_ELJ # _chem_comp.id ELJ _chem_comp.name "chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)osmium(II)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 Cl N2 Os S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-09 _chem_comp.pdbx_modified_date 2013-04-12 _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 574.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ELJ _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 Y _chem_comp.pdbx_model_coordinates_db_code 4J8U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 ELJ C1 C1 C 0 1 Y N N -30.163 -20.839 22.493 ? ? ? C1 ELJ 1 ELJ C2 C2 C 0 1 Y N N -30.799 -20.808 21.263 ? ? ? C2 ELJ 2 ELJ C3 C3 C 0 1 Y N N -32.130 -20.435 21.216 ? ? ? C3 ELJ 3 ELJ C4 C4 C 0 1 Y N N -32.782 -20.099 22.407 ? ? ? C4 ELJ 4 ELJ C5 C5 C 0 1 Y N N -32.094 -20.145 23.619 ? ? ? C5 ELJ 5 ELJ C6 C6 C 0 1 N N N -32.705 -19.809 24.945 ? ? ? C6 ELJ 6 ELJ N1 N1 N 0 1 Y N N -30.777 -20.516 23.656 ? ? ? N1 ELJ 7 ELJ C7 C7 C 0 1 Y N N -34.750 -19.381 26.295 ? ? ? C7 ELJ 8 ELJ S1 S1 S 0 1 N N N -31.690 -19.697 26.296 ? ? ? S1 ELJ 9 ELJ OS1 OS1 OS 0 0 N N N -29.707 -20.596 25.470 ? ? ? OS1 ELJ 10 ELJ C8 C8 C 0 1 Y N N -35.069 -18.085 26.698 ? ? ? C8 ELJ 11 ELJ C9 C9 C 0 1 Y N N -35.772 -17.869 27.879 ? ? ? C9 ELJ 12 ELJ C10 C10 C 0 1 Y N N -36.159 -18.959 28.667 ? ? ? C10 ELJ 13 ELJ C11 C11 C 0 1 Y N N -35.847 -20.257 28.272 ? ? ? C11 ELJ 14 ELJ C12 C12 C 0 1 Y N N -35.137 -20.456 27.081 ? ? ? C12 ELJ 15 ELJ C13 C13 C 0 1 Y N N -30.305 -22.551 26.290 ? ? ? C13 ELJ 16 ELJ C14 C14 C 0 1 Y N N -29.843 -21.707 27.354 ? ? ? C14 ELJ 17 ELJ C15 C15 C 0 1 Y N N -28.580 -21.114 27.279 ? ? ? C15 ELJ 18 ELJ C16 C16 C 0 1 Y N N -27.698 -21.319 26.160 ? ? ? C16 ELJ 19 ELJ C17 C17 C 0 1 Y N N -28.162 -22.140 25.124 ? ? ? C17 ELJ 20 ELJ N2 N2 N 0 1 N N N -34.016 -19.620 25.064 ? ? ? N2 ELJ 21 ELJ C18 C18 C 0 1 Y N N -29.442 -22.747 25.177 ? ? ? C18 ELJ 22 ELJ C19 C19 C 0 1 N N N -31.663 -23.190 26.354 ? ? ? C19 ELJ 23 ELJ C20 C20 C 0 1 N N N -26.335 -20.653 26.150 ? ? ? C20 ELJ 24 ELJ C21 C21 C 0 1 N N N -25.814 -20.443 27.609 ? ? ? C21 ELJ 25 ELJ C22 C22 C 0 1 N N N -25.293 -21.328 25.290 ? ? ? C22 ELJ 26 ELJ H1 H1 H 0 1 N N N -29.125 -21.136 22.526 ? ? ? H1 ELJ 27 ELJ H2 H2 H 0 1 N N N -30.267 -21.069 20.360 ? ? ? H2 ELJ 28 ELJ H3 H3 H 0 1 N N N -32.658 -20.404 20.274 ? ? ? H3 ELJ 29 ELJ H4 H4 H 0 1 N N N -33.821 -19.803 22.388 ? ? ? H4 ELJ 30 ELJ H5 H5 H 0 1 N N N -34.769 -17.244 26.090 ? ? ? H5 ELJ 31 ELJ H6 H6 H 0 1 N N N -36.018 -16.863 28.187 ? ? ? H6 ELJ 32 ELJ H7 H7 H 0 1 N N N -36.702 -18.792 29.586 ? ? ? H7 ELJ 33 ELJ H8 H8 H 0 1 N N N -36.149 -21.100 28.876 ? ? ? H8 ELJ 34 ELJ H9 H9 H 0 1 N N N -34.888 -21.460 26.771 ? ? ? H9 ELJ 35 ELJ H14 H14 H 0 1 N N N -32.406 -22.519 25.899 ? ? ? H14 ELJ 36 ELJ H15 H15 H 0 1 N N N -31.646 -24.144 25.806 ? ? ? H15 ELJ 37 ELJ H16 H16 H 0 1 N N N -31.932 -23.376 27.404 ? ? ? H16 ELJ 38 ELJ H17 H17 H 0 1 N N N -26.482 -19.646 25.733 ? ? ? H17 ELJ 39 ELJ H18 H18 H 0 1 N N N -24.826 -19.960 27.580 ? ? ? H18 ELJ 40 ELJ H19 H19 H 0 1 N N N -26.519 -19.804 28.161 ? ? ? H19 ELJ 41 ELJ H20 H20 H 0 1 N N N -25.731 -21.418 28.112 ? ? ? H20 ELJ 42 ELJ H21 H21 H 0 1 N N N -24.347 -20.769 25.353 ? ? ? H21 ELJ 43 ELJ H22 H22 H 0 1 N N N -25.135 -22.357 25.645 ? ? ? H22 ELJ 44 ELJ H23 H23 H 0 1 N N N -25.638 -21.350 24.246 ? ? ? H23 ELJ 45 ELJ H10 H10 H 0 1 N N N -34.551 -19.645 24.220 ? ? ? H10 ELJ 46 ELJ CL1 CL1 CL 0 0 N Y N -28.336 -18.873 24.963 ? ? ? CL1 ELJ 47 ELJ H211 H211 H 0 0 N N N -28.254 -20.479 28.090 ? ? ? H211 ELJ 48 ELJ H221 H221 H 0 0 N N N -27.530 -22.314 24.266 ? ? ? H221 ELJ 49 ELJ H231 H231 H 0 0 N N N -30.472 -21.530 28.214 ? ? ? H231 ELJ 50 ELJ H24 H24 H 0 1 N N N -29.768 -23.370 24.357 ? ? ? H24 ELJ 51 # # 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 ELJ C1 C2 DOUB Y N 1 ELJ C1 N1 SING Y N 2 ELJ C1 H1 SING N N 3 ELJ C2 C3 SING Y N 4 ELJ C2 H2 SING N N 5 ELJ C3 C4 DOUB Y N 6 ELJ C3 H3 SING N N 7 ELJ C4 C5 SING Y N 8 ELJ C4 H4 SING N N 9 ELJ C5 C6 SING N N 10 ELJ C5 N1 DOUB Y N 11 ELJ C6 S1 DOUB N N 12 ELJ C6 N2 SING N N 13 ELJ N1 OS1 SING N N 14 ELJ C7 C8 DOUB Y N 15 ELJ C7 C12 SING Y N 16 ELJ C7 N2 SING N N 17 ELJ S1 OS1 SING N N 18 ELJ C8 C9 SING Y N 19 ELJ C8 H5 SING N N 20 ELJ C9 C10 DOUB Y N 21 ELJ C9 H6 SING N N 22 ELJ C10 C11 SING Y N 23 ELJ C10 H7 SING N N 24 ELJ C11 C12 DOUB Y N 25 ELJ C11 H8 SING N N 26 ELJ C12 H9 SING N N 27 ELJ C13 C14 SING Y N 28 ELJ C13 C18 DOUB Y N 29 ELJ C13 C19 SING N N 30 ELJ C14 C15 DOUB Y N 31 ELJ C15 C16 SING Y N 32 ELJ C16 C17 DOUB Y N 33 ELJ C16 C20 SING N N 34 ELJ C17 C18 SING Y N 35 ELJ N2 H10 SING N N 36 ELJ C19 H14 SING N N 37 ELJ C19 H15 SING N N 38 ELJ C19 H16 SING N N 39 ELJ C20 C21 SING N N 40 ELJ C20 C22 SING N N 41 ELJ C20 H17 SING N N 42 ELJ C21 H18 SING N N 43 ELJ C21 H19 SING N N 44 ELJ C21 H20 SING N N 45 ELJ C22 H21 SING N N 46 ELJ C22 H22 SING N N 47 ELJ C22 H23 SING N N 48 ELJ OS1 CL1 SING N N 49 ELJ H211 C15 SING N N 50 ELJ C17 H221 SING N N 51 ELJ C14 H231 SING N N 52 ELJ C18 H24 SING N N 53 ELJ OS1 C13 SING N N 54 ELJ OS1 C14 SING N N 55 ELJ OS1 C15 SING N N 56 ELJ OS1 C16 SING N N 57 ELJ OS1 C17 SING N N 58 ELJ OS1 C18 SING N N 59 # # 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 ELJ SMILES ACDLabs 12.01 "Cl[Os]2S=C(c1ccccn12)Nc3ccccc3.c1cc(ccc1C(C)C)C" ELJ InChI InChI 1.03 "InChI=1S/C12H10N2S.C10H14.ClH.Os/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10;1-8(2)10-6-4-9(3)5-7-10;;/h1-9H,(H,14,15);4-8H,1-3H3;1H;/q;;;+1/p-1" ELJ InChIKey InChI 1.03 CSBMINAMHOZLQK-UHFFFAOYSA-M ELJ SMILES_CANONICAL CACTVS 3.370 "CC(C)c1ccc(C)cc1.Cl[Os]|2|S=C(Nc3ccccc3)c4ccccn|24" ELJ SMILES CACTVS 3.370 "CC(C)c1ccc(C)cc1.Cl[Os]|2|S=C(Nc3ccccc3)c4ccccn|24" ELJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)C(C)C.c1ccc(cc1)NC2=[S][Os]([N]3=C2C=CC=C3)Cl" ELJ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)C(C)C.c1ccc(cc1)NC2=[S][Os]([N]3=C2C=CC=C3)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 ELJ "SYSTEMATIC NAME" ACDLabs 12.01 "chloro(N-phenylpyridine-2-carbothioamide-kappa~2~N~1~,S)osmium - 1-methyl-4-(propan-2-yl)benzene (1:1)" ELJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "9-chloranyl-N-phenyl-8$l^{3}-thia-1$l^{4}-aza-9$l^{3}-osmabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-amine; 1-methyl-4-propan-2-yl-benzene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ELJ "Create component" 2013-03-09 RCSB ELJ "Other modification" 2013-03-28 RCSB ELJ "Initial release" 2013-04-17 RCSB ##