data_3SE # _chem_comp.id 3SE _chem_comp.name "4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 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 2011-07-20 _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 360.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SE _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 3SDG _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 3SE O O O 0 1 N N N 14.065 28.571 0.938 -3.761 -1.872 -1.194 O 3SE 1 3SE C3 C3 C 0 1 N N N 13.815 28.981 2.064 -3.362 -1.149 -0.306 C3 3SE 2 3SE C2 C2 C 0 1 N N N 14.851 29.792 2.836 -4.256 -0.071 0.248 C2 3SE 3 3SE C1 C1 C 0 1 N N N 16.398 29.530 2.551 -5.603 -0.102 -0.478 C1 3SE 4 3SE C C C 0 1 N N N 16.928 30.591 1.606 -6.511 0.993 0.084 C 3SE 5 3SE F2 F2 F 0 1 N N N 16.172 30.434 0.531 -7.742 0.965 -0.580 F2 3SE 6 3SE F1 F1 F 0 1 N N N 18.123 30.425 1.111 -6.714 0.775 1.451 F1 3SE 7 3SE F F F 0 1 N N N 16.825 31.810 2.151 -5.909 2.241 -0.104 F 3SE 8 3SE N N N 0 1 N N N 12.661 28.646 2.663 -2.119 -1.314 0.190 N 3SE 9 3SE C8 C8 C 0 1 N N N 12.458 29.115 4.087 -1.237 -2.365 -0.336 C8 3SE 10 3SE C7 C7 C 0 1 N N N 11.001 29.019 4.573 0.091 -1.729 -0.758 C7 3SE 11 3SE C6 C6 C 0 1 N N N 10.415 27.703 4.039 0.676 -0.950 0.422 C6 3SE 12 3SE C5 C5 C 0 1 N N N 10.344 27.778 2.510 -0.288 0.168 0.826 C5 3SE 13 3SE C4 C4 C 0 1 N N N 11.770 27.677 2.020 -1.619 -0.443 1.262 C4 3SE 14 3SE C9 C9 C 0 1 Y N N 9.050 27.603 4.495 2.000 -0.351 0.021 C9 3SE 15 3SE N2 N2 N 0 1 Y N N 7.916 27.735 3.777 3.161 -0.589 0.577 N2 3SE 16 3SE C10 C10 C 0 1 Y N N 6.955 27.650 4.662 4.053 0.164 -0.108 C10 3SE 17 3SE N1 N1 N 0 1 Y N N 7.417 27.449 5.889 3.385 0.808 -1.032 N1 3SE 18 3SE O1 O1 O 0 1 Y N N 8.812 27.444 5.707 2.209 0.519 -0.972 O1 3SE 19 3SE C11 C11 C 0 1 Y N N 5.607 27.712 4.226 5.509 0.243 0.140 C11 3SE 20 3SE S S S 0 1 Y N N 4.278 27.673 5.268 6.649 1.232 -0.770 S 3SE 21 3SE C13 C13 C 0 1 Y N N 3.049 27.834 4.036 7.964 0.640 0.243 C13 3SE 22 3SE C12 C12 C 0 1 Y N N 3.796 27.958 2.860 7.450 -0.213 1.138 C12 3SE 23 3SE N3 N3 N 0 1 Y N N 5.181 27.886 2.969 6.154 -0.403 1.068 N3 3SE 24 3SE H2 H2 H 0 1 N N N 14.664 30.849 2.594 -4.414 -0.241 1.313 H2 3SE 25 3SE H2A H2A H 0 1 N N N 14.688 29.573 3.902 -3.787 0.902 0.101 H2A 3SE 26 3SE H1 H1 H 0 1 N N N 16.957 29.571 3.498 -5.445 0.068 -1.543 H1 3SE 27 3SE H1A H1A H 0 1 N N N 16.523 28.537 2.094 -6.072 -1.074 -0.331 H1A 3SE 28 3SE H8 H8 H 0 1 N N N 13.078 28.487 4.744 -1.056 -3.111 0.438 H8 3SE 29 3SE H8A H8A H 0 1 N N N 12.768 30.169 4.146 -1.706 -2.838 -1.199 H8A 3SE 30 3SE H7 H7 H 0 1 N N N 10.969 29.027 5.672 0.789 -2.510 -1.059 H7 3SE 31 3SE H7A H7A H 0 1 N N N 10.420 29.872 4.193 -0.080 -1.051 -1.594 H7A 3SE 32 3SE H6 H6 H 0 1 N N N 11.033 26.858 4.377 0.823 -1.624 1.266 H6 3SE 33 3SE H5 H5 H 0 1 N N N 9.737 26.953 2.109 0.140 0.738 1.651 H5 3SE 34 3SE H5A H5A H 0 1 N N N 9.890 28.727 2.189 -0.455 0.829 -0.025 H5A 3SE 35 3SE H4 H4 H 0 1 N N N 11.778 27.864 0.936 -2.339 0.352 1.452 H4 3SE 36 3SE H4A H4A H 0 1 N N N 12.141 26.665 2.240 -1.469 -1.029 2.169 H4A 3SE 37 3SE H13 H13 H 0 1 N N N 1.975 27.837 4.154 9.004 0.917 0.157 H13 3SE 38 3SE H12 H12 H 0 1 N N N 3.316 28.104 1.904 8.063 -0.711 1.874 H12 3SE 39 # 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 3SE O C3 DOUB N N 1 3SE C3 N SING N N 2 3SE C3 C2 SING N N 3 3SE C1 C2 SING N N 4 3SE C2 H2 SING N N 5 3SE C2 H2A SING N N 6 3SE C C1 SING N N 7 3SE C1 H1 SING N N 8 3SE C1 H1A SING N N 9 3SE F2 C SING N N 10 3SE F1 C SING N N 11 3SE C F SING N N 12 3SE C4 N SING N N 13 3SE N C8 SING N N 14 3SE C8 C7 SING N N 15 3SE C8 H8 SING N N 16 3SE C8 H8A SING N N 17 3SE C6 C7 SING N N 18 3SE C7 H7 SING N N 19 3SE C7 H7A SING N N 20 3SE C5 C6 SING N N 21 3SE C6 C9 SING N N 22 3SE C6 H6 SING N N 23 3SE C4 C5 SING N N 24 3SE C5 H5 SING N N 25 3SE C5 H5A SING N N 26 3SE C4 H4 SING N N 27 3SE C4 H4A SING N N 28 3SE N2 C9 DOUB Y N 29 3SE C9 O1 SING Y N 30 3SE N2 C10 SING Y N 31 3SE C11 C10 SING N N 32 3SE C10 N1 DOUB Y N 33 3SE O1 N1 SING Y N 34 3SE N3 C11 DOUB Y N 35 3SE C11 S SING Y N 36 3SE C13 S SING Y N 37 3SE C12 C13 DOUB Y N 38 3SE C13 H13 SING N N 39 3SE C12 N3 SING Y N 40 3SE C12 H12 SING N N 41 # 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 3SE SMILES ACDLabs 12.01 "FC(F)(F)CCC(=O)N3CCC(c1onc(n1)c2nccs2)CC3" 3SE InChI InChI 1.03 "InChI=1S/C14H15F3N4O2S/c15-14(16,17)4-1-10(22)21-6-2-9(3-7-21)12-19-11(20-23-12)13-18-5-8-24-13/h5,8-9H,1-4,6-7H2" 3SE InChIKey InChI 1.03 HHWOKDABGQJATF-UHFFFAOYSA-N 3SE SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3" 3SE SMILES CACTVS 3.370 "FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3" 3SE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F" 3SE SMILES "OpenEye OEToolkits" 1.7.2 "c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCC(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 3SE "SYSTEMATIC NAME" ACDLabs 12.01 "4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one" 3SE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4,4,4-tris(fluoranyl)-1-[4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-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 3SE "Create component" 2011-07-20 RCSB #