data_K0N # _chem_comp.id K0N _chem_comp.name "(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-11 _chem_comp.pdbx_modified_date 2020-04-03 _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 358.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K0N _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 6RCM _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 K0N C01 C1 C 0 1 N N N 16.517 -9.854 -41.595 -6.494 2.739 -0.747 C01 K0N 1 K0N C03 C2 C 0 1 Y N N 16.854 -10.289 -43.908 -5.809 0.570 -0.053 C03 K0N 2 K0N C04 C3 C 0 1 Y N N 16.912 -11.176 -44.978 -6.071 -0.751 0.311 C04 K0N 3 K0N C06 C4 C 0 1 Y N N 17.137 -10.739 -46.271 -5.028 -1.604 0.650 C06 K0N 4 K0N C07 C5 C 0 1 Y N N 17.296 -9.382 -46.497 -3.728 -1.150 0.628 C07 K0N 5 K0N C08 C6 C 0 1 Y N N 17.232 -8.485 -45.430 -3.456 0.176 0.262 C08 K0N 6 K0N C09 C7 C 0 1 Y N N 17.012 -8.927 -44.126 -4.510 1.033 -0.084 C09 K0N 7 K0N C10 C8 C 0 1 N N N 17.420 -7.017 -45.784 -2.075 0.662 0.238 C10 K0N 8 K0N C11 C9 C 0 1 N N N 17.187 -5.981 -45.004 -1.043 -0.209 -0.036 C11 K0N 9 K0N C12 C10 C 0 1 N N N 16.701 -5.992 -43.557 -1.327 -1.553 -0.438 C12 K0N 10 K0N C14 C11 C 0 1 N N N 17.451 -4.626 -45.605 0.352 0.243 0.086 C14 K0N 11 K0N C17 C12 C 0 1 Y N N 17.474 -2.160 -45.152 2.679 -0.183 -0.066 C17 K0N 12 K0N C20 C13 C 0 1 Y N N 18.101 -0.113 -46.287 5.111 0.245 0.038 C20 K0N 13 K0N C22 C14 C 0 1 N N N 18.585 0.973 -47.239 6.617 0.297 0.038 C22 K0N 14 K0N C23 C15 C 0 1 N N N 19.977 0.597 -47.737 7.091 1.366 -0.948 C23 K0N 15 K0N C24 C16 C 0 1 N N N 18.671 2.286 -46.459 7.116 0.642 1.443 C24 K0N 16 K0N C25 C17 C 0 1 N N N 17.615 1.118 -48.402 7.174 -1.066 -0.380 C25 K0N 17 K0N N13 N1 N 0 1 N N N 16.321 -5.984 -42.495 -1.553 -2.620 -0.758 N13 K0N 18 K0N N16 N2 N 0 1 N N N 17.234 -3.511 -44.726 1.362 -0.609 -0.181 N16 K0N 19 K0N N18 N3 N 0 1 Y N N 17.230 -1.084 -44.355 3.074 1.006 0.289 N18 K0N 20 K0N N19 N4 N 0 1 Y N N 17.605 0.158 -45.050 4.315 1.220 0.340 N19 K0N 21 K0N O02 O1 O 0 1 N N N 16.629 -10.802 -42.626 -6.835 1.400 -0.384 O02 K0N 22 K0N O05 O2 O 0 1 N N N 16.758 -12.535 -44.720 -7.351 -1.205 0.336 O05 K0N 23 K0N O15 O3 O 0 1 N N N 17.801 -4.537 -46.728 0.594 1.385 0.428 O15 K0N 24 K0N S21 S1 S 0 1 Y N N 18.109 -1.728 -46.591 4.120 -1.157 -0.368 S21 K0N 25 K0N H1 H1 H 0 1 N N N 16.342 -10.370 -40.639 -5.983 3.223 0.085 H1 K0N 26 K0N H2 H2 H 0 1 N N N 17.447 -9.270 -41.532 -5.838 2.724 -1.617 H2 K0N 27 K0N H3 H3 H 0 1 N N N 15.674 -9.180 -41.807 -7.402 3.293 -0.987 H3 K0N 28 K0N H4 H4 H 0 1 N N N 17.188 -11.443 -47.089 -5.237 -2.625 0.932 H4 K0N 29 K0N H5 H5 H 0 1 N N N 17.470 -9.018 -47.499 -2.920 -1.815 0.892 H5 K0N 30 K0N H6 H6 H 0 1 N N N 16.966 -8.227 -43.305 -4.306 2.055 -0.367 H6 K0N 31 K0N H7 H7 H 0 1 N N N 17.782 -6.802 -46.778 -1.866 1.703 0.434 H7 K0N 32 K0N H8 H8 H 0 1 N N N 20.659 0.498 -46.880 8.181 1.403 -0.948 H8 K0N 33 K0N H9 H9 H 0 1 N N N 19.927 -0.360 -48.278 6.736 1.120 -1.949 H9 K0N 34 K0N H10 H10 H 0 1 N N N 20.349 1.381 -48.413 6.694 2.336 -0.651 H10 K0N 35 K0N H11 H11 H 0 1 N N N 19.374 2.170 -45.621 6.778 -0.119 2.146 H11 K0N 36 K0N H12 H12 H 0 1 N N N 19.024 3.086 -47.126 8.205 0.680 1.443 H12 K0N 37 K0N H13 H13 H 0 1 N N N 17.676 2.546 -46.069 6.719 1.613 1.741 H13 K0N 38 K0N H14 H14 H 0 1 N N N 16.620 1.389 -48.019 6.837 -1.827 0.323 H14 K0N 39 K0N H15 H15 H 0 1 N N N 17.973 1.905 -49.082 6.819 -1.312 -1.380 H15 K0N 40 K0N H16 H16 H 0 1 N N N 17.551 0.165 -48.947 8.264 -1.028 -0.380 H16 K0N 41 K0N H17 H17 H 0 1 N N N 16.908 -3.679 -43.796 1.169 -1.520 -0.454 H17 K0N 42 K0N H18 H18 H 0 1 N N N 16.612 -12.667 -43.791 -7.650 -1.584 -0.502 H18 K0N 43 # # 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 K0N C25 C22 SING N N 1 K0N C23 C22 SING N N 2 K0N C22 C24 SING N N 3 K0N C22 C20 SING N N 4 K0N O15 C14 DOUB N N 5 K0N S21 C20 SING Y N 6 K0N S21 C17 SING Y N 7 K0N C07 C06 DOUB Y N 8 K0N C07 C08 SING Y N 9 K0N C20 N19 DOUB Y N 10 K0N C06 C04 SING Y N 11 K0N C10 C08 SING N N 12 K0N C10 C11 DOUB N E 13 K0N C14 C11 SING N N 14 K0N C14 N16 SING N N 15 K0N C08 C09 DOUB Y N 16 K0N C17 N16 SING N N 17 K0N C17 N18 DOUB Y N 18 K0N N19 N18 SING Y N 19 K0N C11 C12 SING N N 20 K0N C04 O05 SING N N 21 K0N C04 C03 DOUB Y N 22 K0N C09 C03 SING Y N 23 K0N C03 O02 SING N N 24 K0N C12 N13 TRIP N N 25 K0N O02 C01 SING N N 26 K0N C01 H1 SING N N 27 K0N C01 H2 SING N N 28 K0N C01 H3 SING N N 29 K0N C06 H4 SING N N 30 K0N C07 H5 SING N N 31 K0N C09 H6 SING N N 32 K0N C10 H7 SING N N 33 K0N C23 H8 SING N N 34 K0N C23 H9 SING N N 35 K0N C23 H10 SING N N 36 K0N C24 H11 SING N N 37 K0N C24 H12 SING N N 38 K0N C24 H13 SING N N 39 K0N C25 H14 SING N N 40 K0N C25 H15 SING N N 41 K0N C25 H16 SING N N 42 K0N N16 H17 SING N N 43 K0N O05 H18 SING N N 44 # # 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 K0N InChI InChI 1.03 "InChI=1S/C17H18N4O3S/c1-17(2,3)15-20-21-16(25-15)19-14(23)11(9-18)7-10-5-6-12(22)13(8-10)24-4/h5-8,22H,1-4H3,(H,19,21,23)/b11-7+" K0N InChIKey InChI 1.03 QETDAIRBSSGKBC-YRNVUSSQSA-N K0N SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(nn2)C(C)(C)C" K0N SMILES CACTVS 3.385 "COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(C)(C)C" K0N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1nnc(s1)NC(=O)/C(=C/c2ccc(c(c2)OC)O)/C#N" K0N SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1nnc(s1)NC(=O)C(=Cc2ccc(c(c2)OC)O)C#N" # _pdbx_chem_comp_identifier.comp_id K0N _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K0N "Create component" 2019-04-11 RCSB K0N "Initial release" 2020-04-08 RCSB ##