data_PKL # _chem_comp.id PKL _chem_comp.name "N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 Cl N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-21 _chem_comp.pdbx_modified_date 2014-09-05 _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 395.905 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PKL _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 4PK6 _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 PKL C23 C1 C 0 1 Y N N 9.838 31.913 36.666 5.759 -0.474 1.979 C23 PKL 1 PKL C4 C2 C 0 1 Y N N 9.937 29.516 30.741 -3.105 2.250 1.110 C4 PKL 2 PKL C6 C3 C 0 1 Y N N 8.193 31.062 31.221 -2.161 1.829 -1.071 C6 PKL 3 PKL C22 C4 C 0 1 Y N N 10.372 30.674 36.369 4.550 -1.117 1.790 C22 PKL 4 PKL C3 C5 C 0 1 Y N N 9.027 28.491 30.606 -2.301 3.364 1.235 C3 PKL 5 PKL C7 C6 C 0 1 Y N N 7.280 30.038 31.077 -1.359 2.943 -0.931 C7 PKL 6 PKL C24 C7 C 0 1 Y N N 10.297 32.619 37.746 6.449 0.035 0.894 C24 PKL 7 PKL C27 C8 C 0 1 Y N N 11.826 30.807 38.206 4.720 -0.745 -0.570 C27 PKL 8 PKL C13 C9 C 0 1 Y N N 13.250 31.581 33.519 -2.295 -2.957 0.015 C13 PKL 9 PKL C5 C10 C 0 1 Y N N 9.531 30.798 31.059 -3.038 1.471 -0.047 C5 PKL 10 PKL C2 C11 C 0 1 Y N N 7.692 28.762 30.779 -1.430 3.710 0.218 C2 PKL 11 PKL C21 C12 C 0 1 Y N N 11.376 30.091 37.122 4.031 -1.253 0.516 C21 PKL 12 PKL C25 C13 C 0 1 Y N N 11.293 32.045 38.503 5.932 -0.105 -0.381 C25 PKL 13 PKL C14 C14 C 0 1 Y N N 12.079 31.002 33.090 -2.094 -1.593 0.058 C14 PKL 14 PKL C11 C15 C 0 1 Y N N 12.442 32.797 31.903 -4.223 -2.017 -0.263 C11 PKL 15 PKL C9 C16 C 0 1 Y N N 10.624 32.865 30.398 -5.212 0.386 -0.375 C9 PKL 16 PKL C8 C17 C 0 1 Y N N 10.553 31.806 31.212 -3.892 0.272 -0.185 C8 PKL 17 PKL C16 C18 C 0 1 N N N 11.472 29.858 33.614 -0.858 -0.926 0.248 C16 PKL 18 PKL C1 C19 C 0 1 N N N 6.688 27.691 30.643 -0.555 4.929 0.362 C1 PKL 19 PKL C20 C20 C 0 1 N N N 11.983 28.745 36.844 2.713 -1.955 0.310 C20 PKL 20 PKL C19 C21 C 0 1 N N N 11.831 28.239 35.423 1.574 -0.936 0.389 C19 PKL 21 PKL N15 N1 N 0 1 Y N N 11.604 31.801 32.070 -3.351 -0.995 -0.123 N15 PKL 22 PKL N12 N2 N 0 1 Y N N 13.460 32.714 32.749 -3.589 -3.172 -0.186 N12 PKL 23 PKL N18 N3 N 0 1 N N N 12.352 29.138 34.407 0.289 -1.632 0.298 N18 PKL 24 PKL O17 O1 O 0 1 N N N 10.288 29.599 33.485 -0.832 0.286 0.366 O17 PKL 25 PKL S10 S1 S 0 1 Y N N 11.970 33.940 30.628 -5.817 -1.276 -0.484 S10 PKL 26 PKL CL1 CL1 CL 0 0 N N N 11.897 32.889 39.875 6.797 0.534 -1.744 CL1 PKL 27 PKL H1 H1 H 0 1 N N N 9.057 32.326 36.045 6.162 -0.364 2.975 H1 PKL 28 PKL H2 H2 H 0 1 N N N 10.988 29.314 30.596 -3.782 1.978 1.907 H2 PKL 29 PKL H3 H3 H 0 1 N N N 7.859 32.061 31.459 -2.104 1.231 -1.969 H3 PKL 30 PKL H4 H4 H 0 1 N N N 9.990 30.138 35.513 4.012 -1.514 2.637 H4 PKL 31 PKL H5 H5 H 0 1 N N N 9.358 27.491 30.368 -2.353 3.967 2.130 H5 PKL 32 PKL H6 H6 H 0 1 N N N 6.227 30.242 31.200 -0.673 3.216 -1.719 H6 PKL 33 PKL H7 H7 H 0 1 N N N 9.893 33.589 37.994 7.391 0.541 1.042 H7 PKL 34 PKL H8 H8 H 0 1 N N N 12.605 30.396 38.832 4.315 -0.854 -1.565 H8 PKL 35 PKL H9 H9 H 0 1 N N N 13.889 31.219 34.311 -1.534 -3.715 0.120 H9 PKL 36 PKL H10 H10 H 0 1 N N N 9.881 33.043 29.635 -5.787 1.298 -0.446 H10 PKL 37 PKL H11 H11 H 0 1 N N N 6.525 27.214 31.621 0.421 4.632 0.746 H11 PKL 38 PKL H12 H12 H 0 1 N N N 5.742 28.120 30.282 -0.433 5.405 -0.610 H12 PKL 39 PKL H13 H13 H 0 1 N N N 7.048 26.940 29.925 -1.020 5.630 1.055 H13 PKL 40 PKL H14 H14 H 0 1 N N N 11.509 28.015 37.516 2.705 -2.433 -0.669 H14 PKL 41 PKL H15 H15 H 0 1 N N N 13.058 28.806 37.069 2.579 -2.710 1.085 H15 PKL 42 PKL H16 H16 H 0 1 N N N 10.760 28.081 35.227 1.631 -0.400 1.337 H16 PKL 43 PKL H17 H17 H 0 1 N N N 12.364 27.280 35.340 1.663 -0.227 -0.434 H17 PKL 44 PKL H18 H18 H 0 1 N N N 13.339 29.237 34.281 0.263 -2.601 0.274 H18 PKL 45 # 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 PKL C9 S10 SING Y N 1 PKL C9 C8 DOUB Y N 2 PKL C3 C4 DOUB Y N 3 PKL C3 C2 SING Y N 4 PKL S10 C11 SING Y N 5 PKL C1 C2 SING N N 6 PKL C4 C5 SING Y N 7 PKL C2 C7 DOUB Y N 8 PKL C5 C8 SING N N 9 PKL C5 C6 DOUB Y N 10 PKL C7 C6 SING Y N 11 PKL C8 N15 SING Y N 12 PKL C11 N15 SING Y N 13 PKL C11 N12 DOUB Y N 14 PKL N15 C14 SING Y N 15 PKL N12 C13 SING Y N 16 PKL C14 C13 DOUB Y N 17 PKL C14 C16 SING N N 18 PKL O17 C16 DOUB N N 19 PKL C16 N18 SING N N 20 PKL N18 C19 SING N N 21 PKL C19 C20 SING N N 22 PKL C22 C23 DOUB Y N 23 PKL C22 C21 SING Y N 24 PKL C23 C24 SING Y N 25 PKL C20 C21 SING N N 26 PKL C21 C27 DOUB Y N 27 PKL C24 C25 DOUB Y N 28 PKL C27 C25 SING Y N 29 PKL C25 CL1 SING N N 30 PKL C23 H1 SING N N 31 PKL C4 H2 SING N N 32 PKL C6 H3 SING N N 33 PKL C22 H4 SING N N 34 PKL C3 H5 SING N N 35 PKL C7 H6 SING N N 36 PKL C24 H7 SING N N 37 PKL C27 H8 SING N N 38 PKL C13 H9 SING N N 39 PKL C9 H10 SING N N 40 PKL C1 H11 SING N N 41 PKL C1 H12 SING N N 42 PKL C1 H13 SING N N 43 PKL C20 H14 SING N N 44 PKL C20 H15 SING N N 45 PKL C19 H16 SING N N 46 PKL C19 H17 SING N N 47 PKL N18 H18 SING N N 48 # 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 PKL SMILES ACDLabs 12.01 "Clc1cccc(c1)CCNC(=O)c3cnc4scc(c2ccc(cc2)C)n34" PKL InChI InChI 1.03 "InChI=1S/C21H18ClN3OS/c1-14-5-7-16(8-6-14)19-13-27-21-24-12-18(25(19)21)20(26)23-10-9-15-3-2-4-17(22)11-15/h2-8,11-13H,9-10H2,1H3,(H,23,26)" PKL InChIKey InChI 1.03 XLEXBEMTJAGGPY-UHFFFAOYSA-N PKL SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)c2csc3ncc(n23)C(=O)NCCc4cccc(Cl)c4" PKL SMILES CACTVS 3.385 "Cc1ccc(cc1)c2csc3ncc(n23)C(=O)NCCc4cccc(Cl)c4" PKL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)c2csc3n2c(cn3)C(=O)NCCc4cccc(c4)Cl" PKL SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)c2csc3n2c(cn3)C(=O)NCCc4cccc(c4)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 PKL "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide" PKL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PKL "Create component" 2014-05-21 RCSB PKL "Initial release" 2014-09-03 RCSB PKL "Modify descriptor" 2014-09-05 RCSB #