data_1MK # _chem_comp.id 1MK _chem_comp.name "chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 Cl F 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 2013-04-01 _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 592.178 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1MK _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 4J8W _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 1MK C1 C1 C 0 1 Y N N -26.233 -52.150 37.470 ? ? ? C1 1MK 1 1MK C2 C2 C 0 1 Y N N -27.531 -52.573 37.727 ? ? ? C2 1MK 2 1MK C3 C3 C 0 1 Y N N -28.351 -51.787 38.528 ? ? ? C3 1MK 3 1MK C4 C4 C 0 1 Y N N -27.835 -50.586 39.053 ? ? ? C4 1MK 4 1MK C5 C5 C 0 1 Y N N -26.528 -50.215 38.762 ? ? ? C5 1MK 5 1MK C6 C6 C 0 1 N N N -25.919 -48.957 39.290 ? ? ? C6 1MK 6 1MK N1 N1 N 0 1 Y N N -25.710 -50.988 37.966 ? ? ? N1 1MK 7 1MK C7 C7 C 0 1 Y N N -26.469 -46.603 39.946 ? ? ? C7 1MK 8 1MK S1 S1 S 0 1 N N N -24.160 -48.880 39.301 ? ? ? S1 1MK 9 1MK OS1 OS1 OS 0 0 N N N -23.708 -50.434 37.514 ? ? ? OS1 1MK 10 1MK C8 C8 C 0 1 Y N N -26.530 -45.617 38.970 ? ? ? C8 1MK 11 1MK C9 C9 C 0 1 Y N N -26.262 -44.293 39.297 ? ? ? C9 1MK 12 1MK C10 C10 C 0 1 Y N N -25.951 -43.960 40.610 ? ? ? C10 1MK 13 1MK C11 C11 C 0 1 Y N N -25.900 -44.949 41.585 ? ? ? C11 1MK 14 1MK C12 C12 C 0 1 Y N N -26.165 -46.275 41.249 ? ? ? C12 1MK 15 1MK C13 C13 C 0 1 Y N N -22.253 -51.225 39.032 ? ? ? C13 1MK 16 1MK C14 C14 C 0 1 Y N N -21.673 -49.993 38.432 ? ? ? C14 1MK 17 1MK C15 C15 C 0 1 Y N N -21.558 -49.979 37.045 ? ? ? C15 1MK 18 1MK C16 C16 C 0 1 Y N N -22.010 -51.049 36.155 ? ? ? C16 1MK 19 1MK C17 C17 C 0 1 Y N N -22.576 -52.217 36.760 ? ? ? C17 1MK 20 1MK N2 N2 N 0 1 N N N -26.746 -47.980 39.623 ? ? ? N2 1MK 21 1MK C18 C18 C 0 1 Y N N -22.710 -52.327 38.170 ? ? ? C18 1MK 22 1MK C19 C19 C 0 1 N N N -22.372 -51.177 40.532 ? ? ? C19 1MK 23 1MK C20 C20 C 0 1 N N N -21.842 -50.839 34.657 ? ? ? C20 1MK 24 1MK C21 C21 C 0 1 N N N -20.371 -50.581 34.330 ? ? ? C21 1MK 25 1MK C22 C22 C 0 1 N N N -22.453 -51.896 33.733 ? ? ? C22 1MK 26 1MK F1 F1 F 0 1 N N N -25.703 -42.649 40.885 ? ? ? F1 1MK 27 1MK H1 H1 H 0 1 N N N -25.605 -52.770 36.847 ? ? ? H1 1MK 28 1MK H2 H2 H 0 1 N N N -27.898 -53.499 37.310 ? ? ? H2 1MK 29 1MK H3 H3 H 0 1 N N N -29.365 -52.091 38.744 ? ? ? H3 1MK 30 1MK H4 H4 H 0 1 N N N -28.452 -49.957 39.678 ? ? ? H4 1MK 31 1MK H5 H5 H 0 1 N N N -26.786 -45.880 37.954 ? ? ? H5 1MK 32 1MK H6 H6 H 0 1 N N N -26.295 -43.528 38.536 ? ? ? H6 1MK 33 1MK H7 H7 H 0 1 N N N -25.655 -44.689 42.604 ? ? ? H7 1MK 34 1MK H8 H8 H 0 1 N N N -26.132 -47.043 42.008 ? ? ? H8 1MK 35 1MK H12 H12 H 0 1 N N N -27.712 -48.236 39.656 ? ? ? H12 1MK 36 1MK H14 H14 H 0 1 N N N -21.490 -51.652 40.986 ? ? ? H14 1MK 37 1MK H15 H15 H 0 1 N N N -22.434 -50.129 40.861 ? ? ? H15 1MK 38 1MK H16 H16 H 0 1 N N N -23.279 -51.715 40.845 ? ? ? H16 1MK 39 1MK H17 H17 H 0 1 N N N -22.368 -49.901 34.425 ? ? ? H17 1MK 40 1MK H18 H18 H 0 1 N N N -20.257 -50.430 33.246 ? ? ? H18 1MK 41 1MK H19 H19 H 0 1 N N N -20.029 -49.682 34.863 ? ? ? H19 1MK 42 1MK H20 H20 H 0 1 N N N -19.768 -51.446 34.645 ? ? ? H20 1MK 43 1MK H21 H21 H 0 1 N N N -22.260 -51.623 32.685 ? ? ? H21 1MK 44 1MK H22 H22 H 0 1 N N N -22.000 -52.875 33.946 ? ? ? H22 1MK 45 1MK H23 H23 H 0 1 N N N -23.538 -51.949 33.904 ? ? ? H23 1MK 46 1MK H201 H201 H 0 0 N N N -21.359 -49.157 39.039 ? ? ? H201 1MK 47 1MK H211 H211 H 0 0 N N N -21.100 -49.112 36.591 ? ? ? H211 1MK 48 1MK H221 H221 H 0 0 N N N -22.908 -53.031 36.132 ? ? ? H221 1MK 49 1MK H231 H231 H 0 0 N N N -23.145 -53.214 38.607 ? ? ? H231 1MK 50 1MK CL1 CL1 CL 0 0 N Y N -24.237 -51.616 35.662 ? ? ? CL1 1MK 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 1MK C1 C2 DOUB Y N 1 1MK C1 N1 SING Y N 2 1MK C1 H1 SING N N 3 1MK C2 C3 SING Y N 4 1MK C2 H2 SING N N 5 1MK C3 C4 DOUB Y N 6 1MK C3 H3 SING N N 7 1MK C4 C5 SING Y N 8 1MK C4 H4 SING N N 9 1MK C5 C6 SING N N 10 1MK C5 N1 DOUB Y N 11 1MK C6 S1 DOUB N N 12 1MK C6 N2 SING N N 13 1MK N1 OS1 SING N N 14 1MK C7 C8 DOUB Y N 15 1MK C7 C12 SING Y N 16 1MK C7 N2 SING N N 17 1MK OS1 C13 SING N N 18 1MK OS1 C16 SING N N 19 1MK C8 C9 SING Y N 20 1MK C8 H5 SING N N 21 1MK C9 C10 DOUB Y N 22 1MK C9 H6 SING N N 23 1MK C10 C11 SING Y N 24 1MK C10 F1 SING N N 25 1MK C11 C12 DOUB Y N 26 1MK C11 H7 SING N N 27 1MK C12 H8 SING N N 28 1MK C13 C14 SING Y N 29 1MK C13 C18 DOUB Y N 30 1MK C13 C19 SING N N 31 1MK C14 C15 DOUB Y N 32 1MK C15 C16 SING Y N 33 1MK C16 C17 DOUB Y N 34 1MK C16 C20 SING N N 35 1MK C17 C18 SING Y N 36 1MK N2 H12 SING N N 37 1MK C19 H14 SING N N 38 1MK C19 H15 SING N N 39 1MK C19 H16 SING N N 40 1MK C20 C21 SING N N 41 1MK C20 C22 SING N N 42 1MK C20 H17 SING N N 43 1MK C21 H18 SING N N 44 1MK C21 H19 SING N N 45 1MK C21 H20 SING N N 46 1MK C22 H21 SING N N 47 1MK C22 H22 SING N N 48 1MK C22 H23 SING N N 49 1MK C14 H201 SING N N 50 1MK C15 H211 SING N N 51 1MK C17 H221 SING N N 52 1MK C18 H231 SING N N 53 1MK OS1 CL1 SING N N 54 1MK OS1 C14 SING N N 55 1MK OS1 C15 SING N N 56 1MK OS1 C17 SING N N 57 1MK OS1 C18 SING N N 58 1MK S1 OS1 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 1MK SMILES ACDLabs 12.01 "Fc1ccc(cc1)NC(=S)c2n(cccc2)[Os]4(Cl)C=3(C=CC4(=CC=3)C(C)C)C" 1MK InChI InChI 1.03 "InChI=1S/C12H9FN2S.C10H14.ClH.Os/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11;1-8(2)10-6-4-9(3)5-7-10;;/h1-8H,(H,15,16);4-8H,1-3H3;1H;/q;;;+1/p-1" 1MK InChIKey InChI 1.03 BSRBCHDQAAJOCM-UHFFFAOYSA-M 1MK SMILES_CANONICAL CACTVS 3.370 "CC(C)c12|[Os](Cl)(|n3ccccc3C(=S)Nc4ccc(F)cc4)|c(C)(cc1)cc2" 1MK SMILES CACTVS 3.370 "CC(C)c12|[Os](Cl)(|n3ccccc3C(=S)Nc4ccc(F)cc4)|c(C)(cc1)cc2" 1MK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C12=CC=C([Os]1([N]3=C(C=CC=C3)C(=S)Nc4ccc(cc4)F)Cl)(C=C2)C" 1MK SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C12=CC=C([Os]1([N]3=C(C=CC=C3)C(=S)Nc4ccc(cc4)F)Cl)(C=C2)C" # _pdbx_chem_comp_identifier.comp_id 1MK _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 "chloro[N-(4-fluorophenyl)pyridine-2-carbothioamide-kappaN~1~][1-methyl-4-(propan-2-yl)benzene-kappa~2~C~1~,C~4~]osmium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1MK "Create component" 2013-04-01 RCSB 1MK "Initial release" 2013-04-17 RCSB ##