data_K85 # _chem_comp.id K85 _chem_comp.name "propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 F3 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms KPT-185 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-23 _chem_comp.pdbx_modified_date 2021-03-01 _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 357.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K85 _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 4GMX _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 K85 F19 F19 F 0 1 N N N -34.122 67.697 27.229 5.060 1.990 -1.223 F19 K85 1 K85 C17 C17 C 0 1 N N N -33.364 68.646 26.713 5.352 0.857 -0.456 C17 K85 2 K85 F20 F20 F 0 1 N N N -33.348 68.509 25.403 6.225 0.026 -1.166 F20 K85 3 K85 F18 F18 F 0 1 N N N -32.126 68.514 27.148 5.956 1.250 0.744 F18 K85 4 K85 C13 C13 C 0 1 Y N N -33.916 70.002 27.062 4.078 0.110 -0.157 C13 K85 5 K85 C14 C14 C 0 1 Y N N -33.073 71.002 27.544 2.886 0.798 -0.050 C14 K85 6 K85 C12 C12 C 0 1 Y N N -35.277 70.270 26.893 4.106 -1.263 0.004 C12 K85 7 K85 C11 C11 C 0 1 Y N N -35.791 71.532 27.209 2.936 -1.957 0.280 C11 K85 8 K85 O15 O15 O 0 1 N N N -37.121 71.842 27.055 2.967 -3.306 0.438 O15 K85 9 K85 C16 C16 C 0 1 N N N -38.144 70.861 27.219 4.239 -3.945 0.306 C16 K85 10 K85 C10 C10 C 0 1 Y N N -34.941 72.520 27.689 1.736 -1.274 0.395 C10 K85 11 K85 C9 C9 C 0 1 Y N N -33.586 72.256 27.861 1.707 0.108 0.227 C9 K85 12 K85 C6 C6 C 0 1 Y N N -32.690 73.327 28.373 0.424 0.845 0.342 C6 K85 13 K85 N7 N7 N 0 1 Y N N -33.015 74.639 28.436 0.268 2.168 0.201 N7 K85 14 K85 C8 C8 C 0 1 Y N N -31.979 75.333 28.944 -0.989 2.485 0.365 C8 K85 15 K85 N5 N5 N 0 1 Y N N -31.433 73.165 28.840 -0.749 0.306 0.593 N5 K85 16 K85 N4 N4 N 0 1 Y N N -31.018 74.448 29.189 -1.679 1.358 0.618 N4 K85 17 K85 C3 C3 C 0 1 N N N -29.668 74.572 29.743 -3.119 1.249 0.865 C3 K85 18 K85 C2 C2 C 0 1 N N N -28.644 73.953 28.796 -3.731 0.247 -0.117 C2 K85 19 K85 C1 C1 C 0 1 N N N -28.243 74.944 27.731 -5.212 0.135 0.137 C1 K85 20 K85 O O O 0 1 N N N -29.065 75.689 27.223 -5.726 0.789 1.013 O K85 21 K85 "O1'" "O1'" O 0 1 N N N -26.844 74.999 27.337 -5.960 -0.692 -0.610 "O1'" K85 22 K85 "C2'" "C2'" C 0 1 N N N -26.597 75.299 25.963 -7.380 -0.749 -0.310 "C2'" K85 23 K85 "C4'" "C4'" C 0 1 N N N -25.269 74.666 25.563 -8.120 0.299 -1.143 "C4'" K85 24 K85 "C3'" "C3'" C 0 1 N N N -26.560 76.811 25.772 -7.917 -2.141 -0.647 "C3'" K85 25 K85 H1 H1 H 0 1 N N N -32.019 70.803 27.672 2.867 1.869 -0.180 H1 K85 26 K85 H2 H2 H 0 1 N N N -35.934 69.500 26.517 5.041 -1.796 -0.085 H2 K85 27 K85 H3 H3 H 0 1 N N N -39.127 71.324 27.051 4.925 -3.547 1.054 H3 K85 28 K85 H4 H4 H 0 1 N N N -37.993 70.049 26.493 4.123 -5.019 0.454 H4 K85 29 K85 H5 H5 H 0 1 N N N -38.101 70.453 28.240 4.638 -3.757 -0.691 H5 K85 30 K85 H6 H6 H 0 1 N N N -35.333 73.497 27.930 0.825 -1.813 0.609 H6 K85 31 K85 H7 H7 H 0 1 N N N -31.937 76.398 29.118 -1.403 3.481 0.307 H7 K85 32 K85 H8 H8 H 0 1 N N N -29.625 74.053 30.712 -3.288 0.906 1.886 H8 K85 33 K85 H9 H9 H 0 1 N N N -29.432 75.637 29.886 -3.587 2.224 0.727 H9 K85 34 K85 H10 H10 H 0 1 N N N -29.083 73.065 28.318 -3.562 0.590 -1.138 H10 K85 35 K85 H11 H11 H 0 1 N N N -27.753 73.657 29.369 -3.264 -0.728 0.021 H11 K85 36 K85 H12 H12 H 0 1 N N N -27.395 74.880 25.333 -7.535 -0.546 0.750 H12 K85 37 K85 H13 H13 H 0 1 N N N -25.322 73.577 25.710 -7.965 0.096 -2.203 H13 K85 38 K85 H14 H14 H 0 1 N N N -25.063 74.883 24.504 -9.186 0.256 -0.917 H14 K85 39 K85 H15 H15 H 0 1 N N N -24.463 75.081 26.186 -7.738 1.291 -0.903 H15 K85 40 K85 H16 H16 H 0 1 N N N -27.528 77.242 26.067 -7.389 -2.888 -0.053 H16 K85 41 K85 H17 H17 H 0 1 N N N -25.762 77.240 26.396 -8.982 -2.184 -0.421 H17 K85 42 K85 H18 H18 H 0 1 N N N -26.363 77.042 24.715 -7.761 -2.344 -1.706 H18 K85 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 K85 F20 C17 SING N N 1 K85 "C4'" "C2'" SING N N 2 K85 "C3'" "C2'" SING N N 3 K85 "C2'" "O1'" SING N N 4 K85 C17 C13 SING N N 5 K85 C17 F18 SING N N 6 K85 C17 F19 SING N N 7 K85 C12 C13 DOUB Y N 8 K85 C12 C11 SING Y N 9 K85 O15 C11 SING N N 10 K85 O15 C16 SING N N 11 K85 C13 C14 SING Y N 12 K85 C11 C10 DOUB Y N 13 K85 O C1 DOUB N N 14 K85 "O1'" C1 SING N N 15 K85 C14 C9 DOUB Y N 16 K85 C10 C9 SING Y N 17 K85 C1 C2 SING N N 18 K85 C9 C6 SING N N 19 K85 C6 N7 SING Y N 20 K85 C6 N5 DOUB Y N 21 K85 N7 C8 DOUB Y N 22 K85 C2 C3 SING N N 23 K85 N5 N4 SING Y N 24 K85 C8 N4 SING Y N 25 K85 N4 C3 SING N N 26 K85 C14 H1 SING N N 27 K85 C12 H2 SING N N 28 K85 C16 H3 SING N N 29 K85 C16 H4 SING N N 30 K85 C16 H5 SING N N 31 K85 C10 H6 SING N N 32 K85 C8 H7 SING N N 33 K85 C3 H8 SING N N 34 K85 C3 H9 SING N N 35 K85 C2 H10 SING N N 36 K85 C2 H11 SING N N 37 K85 "C2'" H12 SING N N 38 K85 "C4'" H13 SING N N 39 K85 "C4'" H14 SING N N 40 K85 "C4'" H15 SING N N 41 K85 "C3'" H16 SING N N 42 K85 "C3'" H17 SING N N 43 K85 "C3'" 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 K85 SMILES ACDLabs 12.01 "FC(F)(F)c2cc(c1ncn(n1)CCC(=O)OC(C)C)cc(OC)c2" K85 InChI InChI 1.03 "InChI=1S/C16H18F3N3O3/c1-10(2)25-14(23)4-5-22-9-20-15(21-22)11-6-12(16(17,18)19)8-13(7-11)24-3/h6-10H,4-5H2,1-3H3" K85 InChIKey InChI 1.03 QJLVYXNWBWLHFD-UHFFFAOYSA-N K85 SMILES_CANONICAL CACTVS 3.370 "COc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)OC(C)C)n2" K85 SMILES CACTVS 3.370 "COc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)OC(C)C)n2" K85 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)OC(=O)CCn1cnc(n1)c2cc(cc(c2)OC)C(F)(F)F" K85 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)OC(=O)CCn1cnc(n1)c2cc(cc(c2)OC)C(F)(F)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 K85 "SYSTEMATIC NAME" ACDLabs 12.01 "propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate" K85 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K85 "Create component" 2012-08-23 RCSB K85 "Initial release" 2012-10-12 RCSB K85 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K85 _pdbx_chem_comp_synonyms.name KPT-185 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##