data_51K # _chem_comp.id 51K _chem_comp.name "2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 F6 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms KPT-251 _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 377.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 51K _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 4GPT _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 51K F26 F26 F 0 1 N N N -31.955 68.201 26.872 -5.076 -1.994 1.078 F26 51K 1 51K C23 C23 C 0 1 N N N -33.192 68.409 26.464 -4.578 -1.709 -0.197 C23 51K 2 51K F24 F24 F 0 1 N N N -34.064 67.515 26.908 -4.203 -2.899 -0.829 F24 51K 3 51K F25 F25 F 0 1 N N N -33.191 68.370 25.155 -5.567 -1.071 -0.953 F25 51K 4 51K C17 C17 C 0 1 Y N N -33.659 69.757 26.872 -3.377 -0.805 -0.076 C17 51K 5 51K C16 C16 C 0 1 Y N N -35.006 69.990 26.765 -3.544 0.568 -0.080 C16 51K 6 51K C18 C18 C 0 1 Y N N -32.794 70.753 27.319 -2.115 -1.350 0.043 C18 51K 7 51K C13 C13 C 0 1 Y N N -33.309 71.993 27.656 -1.006 -0.513 0.155 C13 51K 8 51K C14 C14 C 0 1 Y N N -34.667 72.235 27.545 -1.179 0.869 0.146 C14 51K 9 51K C15 C15 C 0 1 Y N N -35.503 71.228 27.088 -2.447 1.403 0.031 C15 51K 10 51K C19 C19 C 0 1 N N N -36.964 71.449 26.963 -2.636 2.898 0.026 C19 51K 11 51K F22 F22 F 0 1 N N N -37.558 70.890 28.000 -3.997 3.195 -0.101 F22 51K 12 51K F20 F20 F 0 1 N N N -37.200 72.751 26.869 -2.150 3.433 1.223 F20 51K 13 51K F21 F21 F 0 1 N N N -37.417 70.819 25.908 -1.936 3.453 -1.051 F21 51K 14 51K C10 C10 C 0 1 Y N N -32.442 73.077 28.156 0.354 -1.093 0.285 C10 51K 15 51K N9 N9 N 0 1 Y N N -31.225 72.901 28.689 1.471 -0.408 0.397 N9 51K 16 51K N8 N8 N 0 1 Y N N -30.813 74.179 29.018 2.511 -1.347 0.494 N8 51K 17 51K C12 C12 C 0 1 Y N N -31.742 75.075 28.695 1.938 -2.562 0.432 C12 51K 18 51K N11 N11 N 0 1 Y N N -32.761 74.392 28.149 0.646 -2.400 0.313 N11 51K 19 51K C7 C7 C 0 1 N N N -29.487 74.268 29.648 3.941 -1.059 0.634 C7 51K 20 51K C6 C6 C 0 1 N N N -28.408 73.613 28.797 4.391 -0.142 -0.506 C6 51K 21 51K C5 C5 C 0 1 Y N N -28.090 74.491 27.617 5.861 0.154 -0.362 C5 51K 22 51K N4 N4 N 0 1 Y N N -26.974 74.427 26.857 6.840 -0.535 -0.876 N4 51K 23 51K N3 N3 N 0 1 Y N N -27.062 75.415 25.861 7.961 0.007 -0.549 N3 51K 24 51K C2 C2 C 0 1 Y N N -28.240 76.057 26.056 7.735 1.060 0.184 C2 51K 25 51K O1 O1 O 0 1 Y N N -28.891 75.488 27.142 6.403 1.181 0.315 O1 51K 26 51K H1 H1 H 0 1 N N N -35.670 69.207 26.430 -4.534 0.990 -0.171 H1 51K 27 51K H2 H2 H 0 1 N N N -31.735 70.560 27.402 -1.986 -2.422 0.051 H2 51K 28 51K H3 H3 H 0 1 N N N -35.072 73.200 27.812 -0.323 1.522 0.232 H3 51K 29 51K H4 H4 H 0 1 N N N -31.687 76.143 28.843 2.455 -3.509 0.477 H4 51K 30 51K H5 H5 H 0 1 N N N -29.523 73.764 30.625 4.121 -0.566 1.589 H5 51K 31 51K H6 H6 H 0 1 N N N -29.232 75.328 29.791 4.505 -1.991 0.594 H6 51K 32 51K H7 H7 H 0 1 N N N -28.767 72.636 28.440 4.211 -0.635 -1.461 H7 51K 33 51K H8 H8 H 0 1 N N N -27.501 73.471 29.402 3.827 0.790 -0.466 H8 51K 34 51K H9 H9 H 0 1 N N N -28.612 76.879 25.462 8.481 1.717 0.606 H9 51K 35 # # 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 51K F25 C23 SING N N 1 51K N3 C2 DOUB Y N 2 51K N3 N4 SING Y N 3 51K F21 C19 SING N N 4 51K C2 O1 SING Y N 5 51K C23 F26 SING N N 6 51K C23 C17 SING N N 7 51K C23 F24 SING N N 8 51K C16 C17 DOUB Y N 9 51K C16 C15 SING Y N 10 51K N4 C5 DOUB Y N 11 51K F20 C19 SING N N 12 51K C17 C18 SING Y N 13 51K C19 C15 SING N N 14 51K C19 F22 SING N N 15 51K C15 C14 DOUB Y N 16 51K O1 C5 SING Y N 17 51K C18 C13 DOUB Y N 18 51K C14 C13 SING Y N 19 51K C5 C6 SING N N 20 51K C13 C10 SING N N 21 51K N11 C10 SING Y N 22 51K N11 C12 DOUB Y N 23 51K C10 N9 DOUB Y N 24 51K N9 N8 SING Y N 25 51K C12 N8 SING Y N 26 51K C6 C7 SING N N 27 51K N8 C7 SING N N 28 51K C16 H1 SING N N 29 51K C18 H2 SING N N 30 51K C14 H3 SING N N 31 51K C12 H4 SING N N 32 51K C7 H5 SING N N 33 51K C7 H6 SING N N 34 51K C6 H7 SING N N 35 51K C6 H8 SING N N 36 51K C2 H9 SING N N 37 # # 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 51K SMILES ACDLabs 12.01 "FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nn(cn2)CCc3nnco3" 51K InChI InChI 1.03 "InChI=1S/C14H9F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h3-7H,1-2H2" 51K InChIKey InChI 1.03 CSKHNYIZBSBQMW-UHFFFAOYSA-N 51K SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCc3ocnn3)n2" 51K SMILES CACTVS 3.370 "FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCc3ocnn3)n2" 51K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CCc3nnco3" 51K SMILES "OpenEye OEToolkits" 1.7.6 "c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CCc3nnco3" # # 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 51K "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole" 51K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 51K "Create component" 2012-08-23 RCSB 51K "Initial release" 2012-08-31 RCSB 51K "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 51K _pdbx_chem_comp_synonyms.name KPT-251 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##