data_KXU # _chem_comp.id KXU _chem_comp.name "5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-05 _chem_comp.pdbx_modified_date 2015-09-25 _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 369.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KXU _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 4UVI _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 KXU O1 O1 O 0 1 N N N 42.463 2.627 29.305 2.289 -1.157 2.267 O1 KXU 1 KXU C9 C9 C 0 1 N N N 41.680 1.729 28.970 2.324 -0.781 1.112 C9 KXU 2 KXU N3 N3 N 0 1 N N N 42.002 0.614 28.184 3.508 -0.510 0.528 N3 KXU 3 KXU C10 C10 C 0 1 N N N 43.321 0.411 27.582 4.752 -0.668 1.285 C10 KXU 4 KXU C11 C11 C 0 1 Y N N 43.405 1.240 26.328 5.923 -0.303 0.410 C11 KXU 5 KXU C15 C15 C 0 1 Y N N 44.342 2.281 26.203 6.395 0.999 0.363 C15 KXU 6 KXU C14 C14 C 0 1 Y N N 44.329 3.038 25.000 7.472 1.296 -0.452 C14 KXU 7 KXU C16 C16 C 0 1 N N N 45.289 4.161 24.820 7.994 2.709 -0.511 C16 KXU 8 KXU N4 N4 N 0 1 Y N N 43.437 2.814 23.971 8.047 0.358 -1.178 N4 KXU 9 KXU C13 C13 C 0 1 Y N N 42.523 1.815 24.146 7.625 -0.891 -1.158 C13 KXU 10 KXU C12 C12 C 0 1 Y N N 42.457 1.020 25.305 6.557 -1.263 -0.364 C12 KXU 11 KXU C8 C8 C 0 1 Y N N 40.266 1.745 29.409 1.065 -0.627 0.344 C8 KXU 12 KXU C7 C7 C 0 1 Y N N 39.694 2.756 30.270 -0.257 -0.876 0.809 C7 KXU 13 KXU N2 N2 N 0 1 Y N N 39.311 0.863 29.036 0.945 -0.228 -0.898 N2 KXU 14 KXU O O O 0 1 Y N N 38.178 1.241 29.650 -0.214 -0.204 -1.244 O KXU 15 KXU C6 C6 C 0 1 Y N N 38.384 2.384 30.390 -1.037 -0.589 -0.259 C6 KXU 16 KXU C5 C5 C 0 1 N N N 37.277 2.958 31.156 -2.540 -0.679 -0.326 C5 KXU 17 KXU S S S 0 1 N N N 35.658 2.464 30.441 -3.262 0.904 0.172 S KXU 18 KXU C4 C4 C 0 1 Y N N 35.423 3.526 29.055 -4.975 0.525 0.006 C4 KXU 19 KXU N N N 0 1 Y N N 34.244 3.312 28.387 -5.874 1.457 0.288 N KXU 20 KXU C3 C3 C 0 1 Y N N 33.995 4.113 27.289 -7.168 1.204 0.173 C3 KXU 21 KXU C17 C17 C 0 1 N N N 32.669 3.869 26.608 -8.184 2.270 0.495 C17 KXU 22 KXU C2 C2 C 0 1 Y N N 34.937 5.037 26.801 -7.577 -0.052 -0.246 C2 KXU 23 KXU N1 N1 N 0 1 Y N N 36.410 4.387 28.668 -5.333 -0.684 -0.402 N1 KXU 24 KXU C1 C1 C 0 1 Y N N 36.144 5.151 27.537 -6.610 -1.003 -0.532 C1 KXU 25 KXU C C C 0 1 N N N 37.239 6.083 27.106 -7.009 -2.382 -0.990 C KXU 26 KXU H3 H3 H 0 1 N N N 41.296 -0.077 28.027 3.536 -0.210 -0.394 H3 KXU 27 KXU H101 H101 H 0 0 N N N 44.104 0.725 28.288 4.732 -0.014 2.157 H101 KXU 28 KXU H102 H102 H 0 0 N N N 43.456 -0.652 27.334 4.850 -1.704 1.610 H102 KXU 29 KXU H15 H15 H 0 1 N N N 45.046 2.498 26.993 5.928 1.772 0.955 H15 KXU 30 KXU H12 H12 H 0 1 N N N 41.698 0.259 25.410 6.218 -2.289 -0.349 H12 KXU 31 KXU H161 H161 H 0 0 N N N 45.112 4.643 23.847 8.763 2.844 0.250 H161 KXU 32 KXU H162 H162 H 0 0 N N N 45.147 4.897 25.625 8.420 2.898 -1.496 H162 KXU 33 KXU H163 H163 H 0 0 N N N 46.318 3.773 24.855 7.176 3.406 -0.329 H163 KXU 34 KXU H13 H13 H 0 1 N N N 41.814 1.625 23.354 8.121 -1.632 -1.767 H13 KXU 35 KXU H7 H7 H 0 1 N N N 40.187 3.607 30.715 -0.565 -1.216 1.786 H7 KXU 36 KXU H51C H51C H 0 0 N N N 37.335 2.602 32.195 -2.845 -0.913 -1.345 H51C KXU 37 KXU H52C H52C H 0 0 N N N 37.358 4.055 31.139 -2.886 -1.464 0.347 H52C KXU 38 KXU H171 H171 H 0 0 N N N 32.128 3.068 27.134 -8.404 2.844 -0.405 H171 KXU 39 KXU H172 H172 H 0 0 N N N 32.070 4.792 26.630 -9.098 1.802 0.860 H172 KXU 40 KXU H173 H173 H 0 0 N N N 32.843 3.570 25.564 -7.784 2.934 1.261 H173 KXU 41 KXU H2 H2 H 0 1 N N N 34.751 5.627 25.915 -8.627 -0.285 -0.347 H2 KXU 42 KXU HC1 HC1 H 0 1 N N N 38.093 5.989 27.793 -7.081 -2.397 -2.078 HC1 KXU 43 KXU HC2 HC2 H 0 1 N N N 37.560 5.825 26.086 -6.259 -3.104 -0.666 HC2 KXU 44 KXU HC3 HC3 H 0 1 N N N 36.867 7.118 27.122 -7.975 -2.643 -0.558 HC3 KXU 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 KXU O1 C9 DOUB N N 1 KXU C9 N3 SING N N 2 KXU C9 C8 SING N N 3 KXU N3 C10 SING N N 4 KXU C10 C11 SING N N 5 KXU C11 C15 DOUB Y N 6 KXU C11 C12 SING Y N 7 KXU C15 C14 SING Y N 8 KXU C14 C16 SING N N 9 KXU C14 N4 DOUB Y N 10 KXU N4 C13 SING Y N 11 KXU C13 C12 DOUB Y N 12 KXU C8 C7 SING Y N 13 KXU C8 N2 DOUB Y N 14 KXU C7 C6 DOUB Y N 15 KXU N2 O SING Y N 16 KXU O C6 SING Y N 17 KXU C6 C5 SING N N 18 KXU C5 S SING N N 19 KXU S C4 SING N N 20 KXU C4 N SING Y N 21 KXU C4 N1 DOUB Y N 22 KXU N C3 DOUB Y N 23 KXU C3 C17 SING N N 24 KXU C3 C2 SING Y N 25 KXU C2 C1 DOUB Y N 26 KXU N1 C1 SING Y N 27 KXU C1 C SING N N 28 KXU N3 H3 SING N N 29 KXU C10 H101 SING N N 30 KXU C10 H102 SING N N 31 KXU C15 H15 SING N N 32 KXU C12 H12 SING N N 33 KXU C16 H161 SING N N 34 KXU C16 H162 SING N N 35 KXU C16 H163 SING N N 36 KXU C13 H13 SING N N 37 KXU C7 H7 SING N N 38 KXU C5 H51C SING N N 39 KXU C5 H52C SING N N 40 KXU C17 H171 SING N N 41 KXU C17 H172 SING N N 42 KXU C17 H173 SING N N 43 KXU C2 H2 SING N N 44 KXU C HC1 SING N N 45 KXU C HC2 SING N N 46 KXU C HC3 SING N N 47 # 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 KXU SMILES ACDLabs 12.01 "O=C(c1noc(c1)CSc2nc(cc(n2)C)C)NCc3ccnc(c3)C" KXU InChI InChI 1.03 "InChI=1S/C18H19N5O2S/c1-11-7-14(4-5-19-11)9-20-17(24)16-8-15(25-23-16)10-26-18-21-12(2)6-13(3)22-18/h4-8H,9-10H2,1-3H3,(H,20,24)" KXU InChIKey InChI 1.03 FPLTYHWZNYWMJS-UHFFFAOYSA-N KXU SMILES_CANONICAL CACTVS 3.385 "Cc1cc(CNC(=O)c2cc(CSc3nc(C)cc(C)n3)on2)ccn1" KXU SMILES CACTVS 3.385 "Cc1cc(CNC(=O)c2cc(CSc3nc(C)cc(C)n3)on2)ccn1" KXU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(n1)SCc2cc(no2)C(=O)NCc3ccnc(c3)C)C" KXU SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(n1)SCc2cc(no2)C(=O)NCc3ccnc(c3)C)C" # 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 KXU "SYSTEMATIC NAME" ACDLabs 12.01 "5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide" KXU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-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 KXU "Create component" 2014-08-05 EBI KXU "Initial release" 2015-09-30 RCSB #