data_SK8 # _chem_comp.id SK8 _chem_comp.name "6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 F N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SKF-86002 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-30 _chem_comp.pdbx_modified_date 2020-06-17 _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 297.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SK8 _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 4LL5 _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 SK8 C1 C1 C 0 1 Y N N 72.844 -121.960 2.753 -2.099 -0.074 0.736 C1 SK8 1 SK8 C2 C2 C 0 1 Y N N 73.289 -123.294 2.766 -3.475 -0.179 0.759 C2 SK8 2 SK8 C3 C3 C 0 1 Y N N 73.399 -123.978 1.557 -4.101 -1.242 0.128 C3 SK8 3 SK8 C4 C4 C 0 1 Y N N 73.074 -123.364 0.355 -3.350 -2.204 -0.529 C4 SK8 4 SK8 C5 C5 C 0 1 Y N N 72.630 -122.037 0.381 -1.974 -2.107 -0.558 C5 SK8 5 SK8 C6 C6 C 0 1 Y N N 72.496 -121.280 1.566 -1.339 -1.036 0.072 C6 SK8 6 SK8 C7 C7 C 0 1 Y N N 72.008 -119.849 1.531 0.138 -0.928 0.044 C7 SK8 7 SK8 C8 C8 C 0 1 Y N N 71.487 -118.977 2.539 0.866 0.239 -0.027 C8 SK8 8 SK8 N9 N9 N 0 1 Y N N 71.176 -117.746 1.892 2.218 -0.131 -0.028 N9 SK8 9 SK8 C10 C10 C 0 1 Y N N 71.508 -117.943 0.544 2.242 -1.479 0.040 C10 SK8 10 SK8 N11 N11 N 0 1 Y N N 71.995 -119.162 0.296 1.008 -1.949 0.088 N11 SK8 11 SK8 S12 S12 S 0 1 N N N 71.215 -116.574 -0.473 3.916 -2.055 0.043 S12 SK8 12 SK8 C13 C13 C 0 1 N N N 70.544 -115.581 0.858 4.687 -0.412 -0.052 C13 SK8 13 SK8 C14 C14 C 0 1 N N N 70.636 -116.385 2.173 3.505 0.557 -0.083 C14 SK8 14 SK8 C15 C15 C 0 1 Y N N 71.278 -119.173 4.002 0.328 1.610 -0.089 C15 SK8 15 SK8 C16 C16 C 0 1 Y N N 70.550 -120.289 4.457 -0.740 1.928 -0.940 C16 SK8 16 SK8 C17 C17 C 0 1 Y N N 70.344 -120.474 5.839 -1.210 3.223 -0.966 C17 SK8 17 SK8 N18 N18 N 0 1 Y N N 70.802 -119.616 6.791 -0.670 4.156 -0.204 N18 SK8 18 SK8 C19 C19 C 0 1 Y N N 71.491 -118.541 6.338 0.336 3.901 0.612 C19 SK8 19 SK8 C20 C20 C 0 1 Y N N 71.746 -118.284 4.978 0.866 2.632 0.707 C20 SK8 20 SK8 F21 F21 F 0 1 N N N 73.829 -125.257 1.553 -5.448 -1.342 0.154 F21 SK8 21 SK8 H1 H1 H 0 1 N N N 72.765 -121.433 3.692 -1.612 0.755 1.228 H1 SK8 22 SK8 H2 H2 H 0 1 N N N 73.541 -123.780 3.697 -4.064 0.567 1.270 H2 SK8 23 SK8 H3 H3 H 0 1 N N N 73.162 -123.898 -0.579 -3.843 -3.033 -1.015 H3 SK8 24 SK8 H4 H4 H 0 1 N N N 72.376 -121.566 -0.557 -1.390 -2.857 -1.070 H4 SK8 25 SK8 H5 H5 H 0 1 N N N 71.122 -114.650 0.953 5.306 -0.229 0.826 H5 SK8 26 SK8 H6 H6 H 0 1 N N N 71.304 -115.864 2.874 3.553 1.143 -1.001 H6 SK8 27 SK8 H7 H7 H 0 1 N N N 70.151 -121.001 3.750 -1.186 1.170 -1.567 H7 SK8 28 SK8 H8 H8 H 0 1 N N N 69.792 -121.345 6.160 -2.032 3.478 -1.618 H8 SK8 29 SK8 H9 H9 H 0 1 N N N 71.868 -117.838 7.066 0.747 4.696 1.217 H9 SK8 30 SK8 H10 H10 H 0 1 N N N 72.301 -117.404 4.688 1.686 2.429 1.380 H10 SK8 31 SK8 H11 H11 H 0 1 N N N 69.492 -115.339 0.645 5.279 -0.320 -0.963 H11 SK8 32 SK8 H12 H12 H 0 1 N N N 69.634 -116.474 2.618 3.580 1.233 0.768 H12 SK8 33 # # 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 SK8 S12 C10 SING N N 1 SK8 S12 C13 SING N N 2 SK8 N11 C10 DOUB Y N 3 SK8 N11 C7 SING Y N 4 SK8 C4 C5 DOUB Y N 5 SK8 C4 C3 SING Y N 6 SK8 C5 C6 SING Y N 7 SK8 C10 N9 SING Y N 8 SK8 C13 C14 SING N N 9 SK8 C7 C6 SING N N 10 SK8 C7 C8 DOUB Y N 11 SK8 F21 C3 SING N N 12 SK8 C3 C2 DOUB Y N 13 SK8 C6 C1 DOUB Y N 14 SK8 N9 C14 SING N N 15 SK8 N9 C8 SING Y N 16 SK8 C8 C15 SING N N 17 SK8 C1 C2 SING Y N 18 SK8 C15 C16 DOUB Y N 19 SK8 C15 C20 SING Y N 20 SK8 C16 C17 SING Y N 21 SK8 C20 C19 DOUB Y N 22 SK8 C17 N18 DOUB Y N 23 SK8 C19 N18 SING Y N 24 SK8 C1 H1 SING N N 25 SK8 C2 H2 SING N N 26 SK8 C4 H3 SING N N 27 SK8 C5 H4 SING N N 28 SK8 C13 H5 SING N N 29 SK8 C14 H6 SING N N 30 SK8 C16 H7 SING N N 31 SK8 C17 H8 SING N N 32 SK8 C19 H9 SING N N 33 SK8 C20 H10 SING N N 34 SK8 C13 H11 SING N N 35 SK8 C14 H12 SING N N 36 # # 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 SK8 SMILES ACDLabs 12.01 "Fc4ccc(c1nc3SCCn3c1c2ccncc2)cc4" SK8 InChI InChI 1.03 "InChI=1S/C16H12FN3S/c17-13-3-1-11(2-4-13)14-15(12-5-7-18-8-6-12)20-9-10-21-16(20)19-14/h1-8H,9-10H2" SK8 InChIKey InChI 1.03 YOELZIQOLWZLQC-UHFFFAOYSA-N SK8 SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)c2nc3SCCn3c2c4ccncc4" SK8 SMILES CACTVS 3.385 "Fc1ccc(cc1)c2nc3SCCn3c2c4ccncc4" SK8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c(n3c(n2)SCC3)c4ccncc4)F" SK8 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c(n3c(n2)SCC3)c4ccncc4)F" # # 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 SK8 "SYSTEMATIC NAME" ACDLabs 12.01 "6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole" SK8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(4-fluorophenyl)-5-pyridin-4-yl-2,3-dihydroimidazo[2,1-b][1,3]thiazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SK8 "Create component" 2013-07-30 PDBJ SK8 "Initial release" 2014-02-12 RCSB SK8 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SK8 _pdbx_chem_comp_synonyms.name SKF-86002 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##