data_FN0 # _chem_comp.id FN0 _chem_comp.name "(3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 F3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-03 _chem_comp.pdbx_modified_date 2020-06-26 _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 330.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FN0 _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 7C7Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 FN0 C1 C1 C 0 1 N N N 158.188 160.244 131.908 -1.838 2.665 -0.202 C1 FN0 1 FN0 O1 O1 O 0 1 N N N 160.127 159.843 129.459 1.055 1.867 0.258 O1 FN0 2 FN0 O2 O2 O 0 1 N N N 160.771 162.048 126.792 2.297 -0.744 1.837 O2 FN0 3 FN0 C2 C2 C 0 1 Y N N 158.764 161.303 130.942 -1.348 1.252 -0.017 C2 FN0 4 FN0 C3 C3 C 0 1 N N N 158.512 165.168 130.516 -2.788 -2.238 0.080 C3 FN0 5 FN0 C4 C4 C 0 1 Y N N 158.901 163.714 130.298 -1.805 -1.097 0.118 C4 FN0 6 FN0 C5 C5 C 0 1 Y N N 160.113 162.084 129.045 0.435 -0.301 0.356 C5 FN0 7 FN0 C6 C6 C 0 1 Y N N 159.624 161.073 129.878 0.009 1.009 0.188 C6 FN0 8 FN0 C7 C7 C 0 1 N N S 161.012 161.439 127.996 1.933 -0.231 0.553 C7 FN0 9 FN0 C8 C8 C 0 1 Y N N 158.437 162.667 131.103 -2.243 0.203 -0.052 C8 FN0 10 FN0 C9 C9 C 0 1 Y N N 159.760 163.396 129.241 -0.458 -1.347 0.322 C9 FN0 11 FN0 C10 C10 C 0 1 N N N 159.210 159.788 132.949 -1.497 3.490 1.040 C10 FN0 12 FN0 C11 C11 C 0 1 N N N 157.702 158.975 131.217 -1.162 3.284 -1.427 C11 FN0 13 FN0 C12 C12 C 0 1 N N N 156.992 160.763 132.697 -3.355 2.655 -0.408 C12 FN0 14 FN0 C13 C13 C 0 1 N N N 160.554 159.995 128.180 2.226 1.254 0.468 C13 FN0 15 FN0 C14 C14 C 0 1 N N N 159.727 166.041 130.796 -3.491 -2.261 -1.279 C14 FN0 16 FN0 C15 C15 C 0 1 N N N 157.551 165.380 131.695 -2.046 -3.559 0.292 C15 FN0 17 FN0 C16 C16 C 0 1 N N N 157.800 165.779 129.316 -3.827 -2.053 1.188 C16 FN0 18 FN0 C17 C17 C 0 1 N N N 162.558 161.305 128.189 2.663 -0.989 -0.556 C17 FN0 19 FN0 F1 F1 F 0 1 N N N 162.883 161.309 129.447 2.310 -2.342 -0.507 F1 FN0 20 FN0 F2 F2 F 0 1 N N N 163.051 160.192 127.668 2.303 -0.459 -1.799 F2 FN0 21 FN0 F3 F3 F 0 1 N N N 163.280 162.289 127.608 4.045 -0.861 -0.377 F3 FN0 22 FN0 O3 O3 O 0 1 N N N 160.215 159.236 127.350 3.307 1.782 0.570 O3 FN0 23 FN0 H1 H1 H 0 1 N N N 160.402 161.417 126.186 3.237 -0.656 2.043 H1 FN0 24 FN0 H2 H2 H 0 1 N N N 157.773 162.924 131.915 -3.293 0.398 -0.211 H2 FN0 25 FN0 H3 H3 H 0 1 N N N 160.139 164.170 128.590 -0.110 -2.361 0.455 H3 FN0 26 FN0 H4 H4 H 0 1 N N N 158.752 159.037 133.609 -1.980 3.049 1.913 H4 FN0 27 FN0 H5 H5 H 0 1 N N N 160.080 159.347 132.440 -0.417 3.497 1.187 H5 FN0 28 FN0 H6 H6 H 0 1 N N N 159.535 160.652 133.547 -1.852 4.512 0.907 H6 FN0 29 FN0 H7 H7 H 0 1 N N N 157.309 158.275 131.969 -1.517 4.306 -1.561 H7 FN0 30 FN0 H8 H8 H 0 1 N N N 156.906 159.229 130.501 -0.082 3.290 -1.281 H8 FN0 31 FN0 H9 H9 H 0 1 N N N 158.540 158.505 130.682 -1.405 2.696 -2.312 H9 FN0 32 FN0 H10 H10 H 0 1 N N N 156.623 159.972 133.366 -3.710 3.677 -0.541 H10 FN0 33 FN0 H11 H11 H 0 1 N N N 157.297 161.635 133.294 -3.598 2.068 -1.293 H11 FN0 34 FN0 H12 H12 H 0 1 N N N 156.193 161.056 132.000 -3.837 2.214 0.465 H12 FN0 35 FN0 H13 H13 H 0 1 N N N 160.277 165.638 131.659 -4.203 -3.086 -1.306 H13 FN0 36 FN0 H14 H14 H 0 1 N N N 160.384 166.049 129.914 -4.020 -1.320 -1.430 H14 FN0 37 FN0 H15 H15 H 0 1 N N N 159.398 167.067 131.017 -2.752 -2.393 -2.068 H15 FN0 38 FN0 H16 H16 H 0 1 N N N 157.995 164.962 132.611 -1.306 -3.691 -0.497 H16 FN0 39 FN0 H17 H17 H 0 1 N N N 157.372 166.457 131.833 -1.545 -3.543 1.260 H17 FN0 40 FN0 H18 H18 H 0 1 N N N 156.597 164.873 131.486 -2.757 -4.384 0.265 H18 FN0 41 FN0 H19 H19 H 0 1 N N N 157.546 166.827 129.534 -4.538 -2.878 1.161 H19 FN0 42 FN0 H20 H20 H 0 1 N N N 158.461 165.738 128.438 -3.326 -2.037 2.156 H20 FN0 43 FN0 H21 H21 H 0 1 N N N 156.879 165.214 129.109 -4.356 -1.112 1.037 H21 FN0 44 # # 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 FN0 O2 C7 SING N N 1 FN0 O3 C13 DOUB N N 2 FN0 F3 C17 SING N N 3 FN0 F2 C17 SING N N 4 FN0 C7 C13 SING N N 5 FN0 C7 C17 SING N N 6 FN0 C7 C5 SING N N 7 FN0 C13 O1 SING N N 8 FN0 C17 F1 SING N N 9 FN0 C5 C9 DOUB Y N 10 FN0 C5 C6 SING Y N 11 FN0 C9 C4 SING Y N 12 FN0 C16 C3 SING N N 13 FN0 O1 C6 SING N N 14 FN0 C6 C2 DOUB Y N 15 FN0 C4 C3 SING N N 16 FN0 C4 C8 DOUB Y N 17 FN0 C3 C14 SING N N 18 FN0 C3 C15 SING N N 19 FN0 C2 C8 SING Y N 20 FN0 C2 C1 SING N N 21 FN0 C11 C1 SING N N 22 FN0 C1 C12 SING N N 23 FN0 C1 C10 SING N N 24 FN0 O2 H1 SING N N 25 FN0 C8 H2 SING N N 26 FN0 C9 H3 SING N N 27 FN0 C10 H4 SING N N 28 FN0 C10 H5 SING N N 29 FN0 C10 H6 SING N N 30 FN0 C11 H7 SING N N 31 FN0 C11 H8 SING N N 32 FN0 C11 H9 SING N N 33 FN0 C12 H10 SING N N 34 FN0 C12 H11 SING N N 35 FN0 C12 H12 SING N N 36 FN0 C14 H13 SING N N 37 FN0 C14 H14 SING N N 38 FN0 C14 H15 SING N N 39 FN0 C15 H16 SING N N 40 FN0 C15 H17 SING N N 41 FN0 C15 H18 SING N N 42 FN0 C16 H19 SING N N 43 FN0 C16 H20 SING N N 44 FN0 C16 H21 SING N N 45 # # 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 FN0 InChI InChI 1.03 "InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3/t16-/m0/s1" FN0 InChIKey InChI 1.03 RVNOANDLZIIFHB-INIZCTEOSA-N FN0 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1cc(c2OC(=O)[C@@](O)(c2c1)C(F)(F)F)C(C)(C)C" FN0 SMILES CACTVS 3.385 "CC(C)(C)c1cc(c2OC(=O)[C](O)(c2c1)C(F)(F)F)C(C)(C)C" FN0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc2c(c(c1)C(C)(C)C)OC(=O)[C@@]2(C(F)(F)F)O" FN0 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc2c(c(c1)C(C)(C)C)OC(=O)C2(C(F)(F)F)O" # _pdbx_chem_comp_identifier.comp_id FN0 _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 "(3~{S})-5,7-di~{tert}-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-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 FN0 "Create component" 2020-06-03 PDBJ FN0 "Initial release" 2020-07-01 RCSB ##