data_JKW # _chem_comp.id JKW _chem_comp.name "2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 F3 N4 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-08 _chem_comp.pdbx_modified_date 2019-04-19 _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 484.558 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JKW _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 6QXK _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 JKW C4 C1 C 0 1 N N N 105.594 86.944 -1.920 0.273 -4.120 -1.183 C4 JKW 1 JKW C14 C2 C 0 1 N N N 100.330 85.771 -10.105 4.686 4.036 -0.246 C14 JKW 2 JKW C5 C3 C 0 1 N N N 106.825 87.027 -2.596 -0.917 -3.265 -0.828 C5 JKW 3 JKW C6 C4 C 0 1 N N N 108.006 87.517 -2.049 -1.774 -3.434 0.263 C6 JKW 4 JKW C11 C5 C 0 1 Y N N 101.664 85.333 -8.183 4.730 1.761 0.444 C11 JKW 5 JKW C7 C6 C 0 1 N N N 108.781 86.860 -4.021 -2.810 -1.639 -0.549 C7 JKW 6 JKW C8 C7 C 0 1 Y N N 102.490 85.824 -5.555 3.566 -0.749 0.303 C8 JKW 7 JKW C9 C8 C 0 1 Y N N 103.345 86.048 -6.634 4.700 -0.547 1.093 C9 JKW 8 JKW C10 C9 C 0 1 Y N N 102.945 85.806 -7.932 5.276 0.704 1.160 C10 JKW 9 JKW C12 C10 C 0 1 Y N N 100.802 85.082 -7.123 3.602 1.564 -0.342 C12 JKW 10 JKW C13 C11 C 0 1 Y N N 101.211 85.333 -5.828 3.021 0.316 -0.415 C13 JKW 11 JKW N1 N1 N 0 1 Y N N 104.178 86.380 -3.877 1.891 -2.395 -0.472 N1 JKW 12 JKW N2 N2 N 0 1 N N N 109.089 87.407 -2.870 -2.764 -2.558 0.383 N2 JKW 13 JKW C3 C12 C 0 1 Y N N 104.340 86.548 -2.522 1.480 -3.642 -0.418 C3 JKW 14 JKW N3 N3 N 0 1 N N N 109.697 86.565 -4.965 -3.706 -0.626 -0.675 N3 JKW 15 JKW C1 C13 C 0 1 Y N N 102.946 86.077 -4.179 2.946 -2.089 0.228 C1 JKW 16 JKW S1 S1 S 0 1 Y N N 101.907 85.969 -2.794 3.514 -3.528 1.071 S1 JKW 17 JKW C2 C14 C 0 1 Y N N 103.231 86.298 -1.784 2.199 -4.459 0.357 C2 JKW 18 JKW S2 S2 S 0 1 N N N 107.083 86.547 -4.253 -1.434 -2.009 -1.605 S2 JKW 19 JKW O1 O1 O 0 1 N N N 101.283 85.051 -9.525 5.298 2.993 0.516 O1 JKW 20 JKW F1 F1 F 0 1 N N N 100.517 87.073 -9.954 3.362 4.206 0.175 F1 JKW 21 JKW F2 F2 F 0 1 N N N 100.311 85.524 -11.401 5.392 5.228 -0.057 F2 JKW 22 JKW F3 F3 F 0 1 N N N 99.129 85.468 -9.643 4.703 3.693 -1.602 F3 JKW 23 JKW O2 O2 O 0 1 N N N 108.060 88.008 -0.925 -1.619 -4.341 1.065 O2 JKW 24 JKW C15 C15 C 0 1 N N N 109.377 86.087 -6.303 -4.782 -0.474 0.306 C15 JKW 25 JKW C16 C16 C 0 1 N N N 109.561 87.140 -7.392 -5.644 0.734 -0.065 C16 JKW 26 JKW C17 C17 C 0 1 N N N 111.024 87.532 -7.579 -4.812 2.013 0.057 C17 JKW 27 JKW C18 C18 C 0 1 N N N 111.184 88.543 -8.701 -5.695 3.223 -0.257 C18 JKW 28 JKW N4 N4 N 0 1 N N N 110.336 89.738 -8.496 -6.825 3.262 0.681 N4 JKW 29 JKW C19 C19 C 0 1 N N N 108.918 89.390 -8.276 -7.666 2.065 0.549 C19 JKW 30 JKW C20 C20 C 0 1 N N N 108.754 88.408 -7.132 -6.841 0.821 0.887 C20 JKW 31 JKW C21 C21 C 0 1 N N N 110.470 90.673 -9.638 -7.618 4.485 0.500 C21 JKW 32 JKW H1 H1 H 0 1 N N N 105.760 86.235 -1.096 0.065 -5.158 -0.922 H1 JKW 33 JKW H2 H2 H 0 1 N N N 105.417 87.949 -1.509 0.467 -4.046 -2.252 H2 JKW 34 JKW H3 H3 H 0 1 N N N 104.342 86.419 -6.449 5.124 -1.368 1.650 H3 JKW 35 JKW H4 H4 H 0 1 N N N 103.627 85.984 -8.751 6.153 0.862 1.770 H4 JKW 36 JKW H5 H5 H 0 1 N N N 99.813 84.691 -7.311 3.181 2.388 -0.898 H5 JKW 37 JKW H6 H6 H 0 1 N N N 100.529 85.146 -5.011 2.144 0.163 -1.026 H6 JKW 38 JKW H7 H7 H 0 1 N N N 110.662 86.682 -4.731 -3.633 -0.004 -1.416 H7 JKW 39 JKW H8 H8 H 0 1 N N N 103.195 86.307 -0.705 2.008 -5.510 0.518 H8 JKW 40 JKW H9 H9 H 0 1 N N N 108.327 85.758 -6.312 -5.399 -1.373 0.311 H9 JKW 41 JKW H10 H10 H 0 1 N N N 110.031 85.233 -6.532 -4.352 -0.323 1.297 H10 JKW 42 JKW H11 H11 H 0 1 N N N 109.207 86.707 -8.339 -6.001 0.627 -1.089 H11 JKW 43 JKW H12 H12 H 0 1 N N N 111.608 86.632 -7.821 -4.423 2.100 1.071 H12 JKW 44 JKW H13 H13 H 0 1 N N N 111.400 87.972 -6.643 -3.982 1.976 -0.649 H13 JKW 45 JKW H14 H14 H 0 1 N N N 110.902 88.066 -9.651 -5.109 4.137 -0.157 H14 JKW 46 JKW H15 H15 H 0 1 N N N 112.237 88.858 -8.747 -6.072 3.143 -1.276 H15 JKW 47 JKW H17 H17 H 0 1 N N N 108.358 90.307 -8.042 -8.510 2.138 1.234 H17 JKW 48 JKW H18 H18 H 0 1 N N N 108.515 88.938 -9.194 -8.033 1.991 -0.474 H18 JKW 49 JKW H19 H19 H 0 1 N N N 109.106 88.876 -6.201 -7.461 -0.068 0.774 H19 JKW 50 JKW H20 H20 H 0 1 N N N 107.691 88.145 -7.031 -6.484 0.889 1.915 H20 JKW 51 JKW H21 H21 H 0 1 N N N 109.833 91.554 -9.468 -8.007 4.518 -0.518 H21 JKW 52 JKW H22 H22 H 0 1 N N N 111.519 90.991 -9.730 -8.448 4.488 1.206 H22 JKW 53 JKW H23 H23 H 0 1 N N N 110.157 90.168 -10.564 -6.987 5.357 0.676 H23 JKW 54 JKW H24 H24 H 0 1 N N N 106.509 87.314 -5.132 -2.020 -2.552 -2.687 H24 JKW 55 # # 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 JKW F2 C14 SING N N 1 JKW C14 F1 SING N N 2 JKW C14 F3 SING N N 3 JKW C14 O1 SING N N 4 JKW C21 N4 SING N N 5 JKW O1 C11 SING N N 6 JKW C18 N4 SING N N 7 JKW C18 C17 SING N N 8 JKW N4 C19 SING N N 9 JKW C19 C20 SING N N 10 JKW C11 C10 DOUB Y N 11 JKW C11 C12 SING Y N 12 JKW C10 C9 SING Y N 13 JKW C17 C16 SING N N 14 JKW C16 C20 SING N N 15 JKW C16 C15 SING N N 16 JKW C12 C13 DOUB Y N 17 JKW C9 C8 DOUB Y N 18 JKW C15 N3 SING N N 19 JKW C13 C8 SING Y N 20 JKW C8 C1 SING N N 21 JKW N3 C7 SING N N 22 JKW S2 C7 SING N N 23 JKW S2 C5 DOUB N N 24 JKW C1 N1 DOUB Y N 25 JKW C1 S1 SING Y N 26 JKW C7 N2 DOUB N N 27 JKW N1 C3 SING Y N 28 JKW N2 C6 SING N N 29 JKW S1 C2 SING Y N 30 JKW C5 C6 SING N N 31 JKW C5 C4 SING N N 32 JKW C3 C4 SING N N 33 JKW C3 C2 DOUB Y N 34 JKW C6 O2 DOUB N N 35 JKW C4 H1 SING N N 36 JKW C4 H2 SING N N 37 JKW C9 H3 SING N N 38 JKW C10 H4 SING N N 39 JKW C12 H5 SING N N 40 JKW C13 H6 SING N N 41 JKW N3 H7 SING N N 42 JKW C2 H8 SING N N 43 JKW C15 H9 SING N N 44 JKW C15 H10 SING N N 45 JKW C16 H11 SING N N 46 JKW C17 H12 SING N N 47 JKW C17 H13 SING N N 48 JKW C18 H14 SING N N 49 JKW C18 H15 SING N N 50 JKW C19 H17 SING N N 51 JKW C19 H18 SING N N 52 JKW C20 H19 SING N N 53 JKW C20 H20 SING N N 54 JKW C21 H21 SING N N 55 JKW C21 H22 SING N N 56 JKW C21 H23 SING N N 57 JKW S2 H24 SING N N 58 # # 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 JKW InChI InChI 1.03 "InChI=1S/C21H23F3N4O2S2/c1-28-8-6-13(7-9-28)11-25-20-27-18(29)17(32-20)10-15-12-31-19(26-15)14-2-4-16(5-3-14)30-21(22,23)24/h2-5,12-13,32H,6-11H2,1H3,(H,25,27,29)" JKW InChIKey InChI 1.03 IOLWBWFVDOMCKD-UHFFFAOYSA-N JKW SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CC1)CNC2=NC(=O)C(=[SH]2)Cc3csc(n3)c4ccc(OC(F)(F)F)cc4" JKW SMILES CACTVS 3.385 "CN1CCC(CC1)CNC2=NC(=O)C(=[SH]2)Cc3csc(n3)c4ccc(OC(F)(F)F)cc4" JKW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCC(CC1)CNC2=NC(=O)C(=S2)Cc3csc(n3)c4ccc(cc4)OC(F)(F)F" JKW SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCC(CC1)CNC2=NC(=O)C(=S2)Cc3csc(n3)c4ccc(cc4)OC(F)(F)F" # _pdbx_chem_comp_identifier.comp_id JKW _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 "2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JKW "Create component" 2019-03-08 RCSB JKW "Initial release" 2019-04-24 RCSB ##