data_3SF # _chem_comp.id 3SF _chem_comp.name "5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 F3 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-16 _chem_comp.pdbx_modified_date 2011-12-02 _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 374.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SF _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 3SFI _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 3SF C C C 0 1 N N N 30.377 -16.738 -7.534 -7.377 0.849 0.145 C 3SF 1 3SF F F F 0 1 N N N 30.988 -16.193 -8.554 -8.196 1.691 0.906 F 3SF 2 3SF N N N 0 1 N N N 27.680 -11.742 -5.594 -1.536 -1.316 0.125 N 3SF 3 3SF O O O 0 1 N N N 27.813 -12.865 -7.426 -3.257 -1.648 -1.235 O 3SF 4 3SF S S S 0 1 Y N N 27.375 -3.325 -3.204 7.005 -0.521 0.899 S 3SF 5 3SF C1 C1 C 0 1 N N N 30.263 -15.773 -6.394 -5.985 0.785 0.776 C1 3SF 6 3SF F1 F1 F 0 1 N N N 31.081 -17.735 -7.067 -7.933 -0.434 0.110 F1 3SF 7 3SF N1 N1 N 0 1 Y N N 26.972 -6.370 -2.632 3.801 1.248 -0.985 N1 3SF 8 3SF O1 O1 O 0 1 Y N N 26.787 -7.704 -2.792 2.640 0.904 -0.908 O1 3SF 9 3SF C2 C2 C 0 1 N N N 29.121 -14.847 -6.710 -5.090 -0.136 -0.055 C2 3SF 10 3SF F2 F2 F 0 1 N N N 29.199 -17.175 -7.936 -7.276 1.349 -1.157 F2 3SF 11 3SF N2 N2 N 0 1 Y N N 26.949 -6.929 -4.797 3.734 -0.452 0.317 N2 3SF 12 3SF C3 C3 C 0 1 N N N 28.979 -13.804 -5.626 -3.697 -0.200 0.576 C3 3SF 13 3SF N3 N3 N 0 1 Y N N 27.306 -4.152 -5.587 6.788 1.442 -0.649 N3 3SF 14 3SF C4 C4 C 0 1 N N N 28.134 -12.752 -6.276 -2.816 -1.107 -0.243 C4 3SF 15 3SF C5 C5 C 0 1 N N N 28.125 -11.510 -4.195 -0.664 -2.197 -0.663 C5 3SF 16 3SF C6 C6 C 0 1 N N N 27.819 -10.110 -3.663 0.610 -1.431 -1.029 C6 3SF 17 3SF C7 C7 C 0 1 N N N 26.658 -9.429 -4.356 1.256 -0.885 0.247 C7 3SF 18 3SF C8 C8 C 0 1 N N N 26.909 -9.500 -5.853 0.292 0.083 0.936 C8 3SF 19 3SF C9 C9 C 0 1 N N N 26.678 -10.924 -6.272 -0.985 -0.662 1.320 C9 3SF 20 3SF C10 C10 C 0 1 Y N N 26.785 -8.018 -4.009 2.529 -0.160 -0.106 C10 3SF 21 3SF C11 C11 C 0 1 Y N N 27.054 -5.932 -3.912 4.552 0.461 -0.256 C11 3SF 22 3SF C12 C12 C 0 1 Y N N 27.231 -4.607 -4.315 6.019 0.554 -0.089 C12 3SF 23 3SF C13 C13 C 0 1 Y N N 27.485 -2.777 -5.631 8.071 1.371 -0.387 C13 3SF 24 3SF C14 C14 C 0 1 Y N N 27.552 -2.090 -4.422 8.445 0.383 0.435 C14 3SF 25 3SF H1 H1 H 0 1 N N N 30.067 -16.313 -5.456 -5.552 1.785 0.804 H1 3SF 26 3SF H1A H1A H 0 1 N N N 31.197 -15.202 -6.283 -6.064 0.395 1.791 H1A 3SF 27 3SF H2 H2 H 0 1 N N N 29.315 -14.347 -7.670 -5.523 -1.136 -0.083 H2 3SF 28 3SF H2A H2A H 0 1 N N N 28.190 -15.429 -6.776 -5.011 0.254 -1.070 H2A 3SF 29 3SF H3 H3 H 0 1 N N N 28.495 -14.215 -4.728 -3.265 0.800 0.604 H3 3SF 30 3SF H3A H3A H 0 1 N N N 29.956 -13.405 -5.316 -3.776 -0.590 1.591 H3A 3SF 31 3SF H5 H5 H 0 1 N N N 27.609 -12.237 -3.551 -0.406 -3.077 -0.074 H5 3SF 32 3SF H5A H5A H 0 1 N N N 29.215 -11.655 -4.158 -1.181 -2.503 -1.573 H5A 3SF 33 3SF H6 H6 H 0 1 N N N 27.573 -10.199 -2.595 1.307 -2.102 -1.531 H6 3SF 34 3SF H6A H6A H 0 1 N N N 28.714 -9.488 -3.809 0.360 -0.603 -1.693 H6A 3SF 35 3SF H7 H7 H 0 1 N N N 25.691 -9.876 -4.081 1.484 -1.711 0.921 H7 3SF 36 3SF H8 H8 H 0 1 N N N 26.220 -8.829 -6.387 0.761 0.489 1.832 H8 3SF 37 3SF H8A H8A H 0 1 N N N 27.942 -9.198 -6.081 0.044 0.897 0.254 H8A 3SF 38 3SF H9 H9 H 0 1 N N N 26.782 -11.021 -7.363 -1.715 0.042 1.721 H9 3SF 39 3SF H9A H9A H 0 1 N N N 25.666 -11.246 -5.984 -0.749 -1.415 2.072 H9A 3SF 40 3SF H13 H13 H 0 1 N N N 27.570 -2.256 -6.573 8.782 2.066 -0.809 H13 3SF 41 3SF H14 H14 H 0 1 N N N 27.684 -1.029 -4.272 9.455 0.176 0.758 H14 3SF 42 # 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 3SF F C SING N N 1 3SF F2 C SING N N 2 3SF C F1 SING N N 3 3SF C C1 SING N N 4 3SF C4 N SING N N 5 3SF C9 N SING N N 6 3SF N C5 SING N N 7 3SF O C4 DOUB N N 8 3SF C14 S SING Y N 9 3SF C12 S SING Y N 10 3SF C2 C1 SING N N 11 3SF C1 H1 SING N N 12 3SF C1 H1A SING N N 13 3SF C11 N1 DOUB Y N 14 3SF O1 N1 SING Y N 15 3SF C10 O1 SING Y N 16 3SF C2 C3 SING N N 17 3SF C2 H2 SING N N 18 3SF C2 H2A SING N N 19 3SF N2 C10 DOUB Y N 20 3SF N2 C11 SING Y N 21 3SF C4 C3 SING N N 22 3SF C3 H3 SING N N 23 3SF C3 H3A SING N N 24 3SF C13 N3 SING Y N 25 3SF N3 C12 DOUB Y N 26 3SF C5 C6 SING N N 27 3SF C5 H5 SING N N 28 3SF C5 H5A SING N N 29 3SF C7 C6 SING N N 30 3SF C6 H6 SING N N 31 3SF C6 H6A SING N N 32 3SF C8 C7 SING N N 33 3SF C7 C10 SING N N 34 3SF C7 H7 SING N N 35 3SF C9 C8 SING N N 36 3SF C8 H8 SING N N 37 3SF C8 H8A SING N N 38 3SF C9 H9 SING N N 39 3SF C9 H9A SING N N 40 3SF C12 C11 SING N N 41 3SF C13 C14 DOUB Y N 42 3SF C13 H13 SING N N 43 3SF C14 H14 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 3SF SMILES ACDLabs 12.01 "FC(F)(F)CCCC(=O)N3CCC(c1onc(n1)c2nccs2)CC3" 3SF InChI InChI 1.03 "InChI=1S/C15H17F3N4O2S/c16-15(17,18)5-1-2-11(23)22-7-3-10(4-8-22)13-20-12(21-24-13)14-19-6-9-25-14/h6,9-10H,1-5,7-8H2" 3SF InChIKey InChI 1.03 WIFDOUQOJULUSV-UHFFFAOYSA-N 3SF SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)CCCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3" 3SF SMILES CACTVS 3.370 "FC(F)(F)CCCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3" 3SF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCCC(F)(F)F" 3SF SMILES "OpenEye OEToolkits" 1.7.2 "c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCCC(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 3SF "SYSTEMATIC NAME" ACDLabs 12.01 "5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one" 3SF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5,5,5-tris(fluoranyl)-1-[4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pentan-1-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 3SF "Create component" 2011-06-16 RCSB #