data_C0S # _chem_comp.id C0S _chem_comp.name "1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 F6 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-07 _chem_comp.pdbx_modified_date 2017-12-22 _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 395.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C0S _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6AX1 _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 C0S N3 N1 N 0 1 N N N -16.275 -13.147 -18.062 0.667 -2.051 -0.376 N3 C0S 1 C0S C4 C1 C 0 1 Y N N -11.716 -12.913 -13.963 -5.133 0.452 0.147 C4 C0S 2 C0S N2 N2 N 0 1 Y N N -11.399 -12.263 -16.409 -2.647 0.586 0.010 N2 C0S 3 C0S C7 C2 C 0 1 Y N N -12.107 -12.874 -15.396 -3.755 -0.099 0.115 C7 C0S 4 C0S C6 C3 C 0 1 Y N N -12.087 -13.711 -11.690 -7.505 0.113 0.282 C6 C0S 5 C0S C9 C4 C 0 1 N N N -14.179 -13.310 -18.340 -1.227 -2.654 0.163 C9 C0S 6 C0S C8 C5 C 0 1 Y N N -13.249 -13.110 -17.238 -2.103 -1.428 0.123 C8 C0S 7 C0S C1 C6 C 0 1 Y N N -10.942 -13.024 -11.259 -7.703 1.480 0.197 C1 C0S 8 C0S C2 C7 C 0 1 Y N N -10.177 -12.277 -12.174 -6.621 2.335 0.087 C2 C0S 9 C0S C3 C8 C 0 1 Y N N -10.553 -12.220 -13.522 -5.338 1.828 0.062 C3 C0S 10 C0S C5 C9 C 0 1 Y N N -12.476 -13.661 -13.028 -6.226 -0.404 0.258 C5 C0S 11 C0S N1 N3 N 0 1 Y N N -13.323 -13.435 -15.938 -3.411 -1.405 0.188 N1 C0S 12 C0S O1 O1 O 0 1 Y N N -12.103 -12.414 -17.536 -1.692 -0.161 0.013 O1 C0S 13 C0S C10 C10 C 0 1 N N N -15.362 -14.303 -18.081 -0.357 -2.835 -1.093 C10 C0S 14 C0S C11 C11 C 0 1 N N N -15.233 -12.150 -18.367 0.094 -2.446 0.926 C11 C0S 15 C0S C12 C12 C 0 1 N N N -17.586 -13.173 -18.643 1.710 -1.287 -0.756 C12 C0S 16 C0S O2 O2 O 0 1 N N N -18.275 -12.144 -18.793 1.956 -1.139 -1.937 O2 C0S 17 C0S H5 H1 H 0 1 N N N -12.670 -14.281 -10.982 -8.354 -0.549 0.368 H5 C0S 18 C0S H6 H2 H 0 1 N N N -13.700 -13.469 -19.317 -1.768 -3.553 0.456 H6 C0S 19 C0S H1 H3 H 0 1 N N N -10.647 -13.069 -10.221 -8.705 1.881 0.217 H1 C0S 20 C0S H2 H4 H 0 1 N N N -9.299 -11.747 -11.836 -6.781 3.401 0.021 H2 C0S 21 C0S H3 H5 H 0 1 N N N -9.962 -11.652 -14.225 -4.493 2.496 -0.024 H3 C0S 22 C0S H4 H6 H 0 1 N N N -13.358 -14.193 -13.353 -6.073 -1.471 0.324 H4 C0S 23 C0S H8 H7 H 0 1 N N N -15.546 -15.015 -18.899 -0.753 -2.336 -1.978 H8 C0S 24 C0S H7 H8 H 0 1 N N N -15.298 -14.848 -17.128 -0.067 -3.869 -1.281 H7 C0S 25 C0S H10 H9 H 0 1 N N N -15.091 -11.387 -17.588 0.517 -3.365 1.331 H10 C0S 26 C0S H9 H10 H 0 1 N N N -15.345 -11.659 -19.345 0.058 -1.635 1.654 H9 C0S 27 C0S O3 O3 O 0 1 N Y N ? ? ? 2.478 -0.686 0.172 O3 C0S 28 C0S C13 C13 C 0 1 N Y N ? ? ? 3.584 0.122 -0.310 C13 C0S 29 C0S C14 C14 C 0 1 N Y N ? ? ? 3.111 1.563 -0.514 C14 C0S 30 C0S C15 C15 C 0 1 N Y N ? ? ? 4.718 0.099 0.717 C15 C0S 31 C0S F3 F3 F 0 1 N Y N ? ? ? 5.150 -1.219 0.904 F3 C0S 32 C0S F1 F1 F 0 1 N Y N ? ? ? 5.783 0.877 0.252 F1 C0S 33 C0S F2 F2 F 0 1 N Y N ? ? ? 4.258 0.616 1.933 F2 C0S 34 C0S F4 F4 F 0 1 N Y N ? ? ? 2.651 2.080 0.701 F4 C0S 35 C0S F6 F6 F 0 1 N Y N ? ? ? 4.176 2.342 -0.979 F6 C0S 36 C0S F5 F5 F 0 1 N Y N ? ? ? 2.074 1.584 -1.453 F5 C0S 37 C0S H12 H12 H 0 1 N Y N ? ? ? 3.942 -0.281 -1.257 H12 C0S 38 # 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 C0S O2 C12 DOUB N N 1 C0S C12 N3 SING N N 2 C0S C11 C9 SING N N 3 C0S C11 N3 SING N N 4 C0S C9 C10 SING N N 5 C0S C9 C8 SING N N 6 C0S C10 N3 SING N N 7 C0S O1 C8 SING Y N 8 C0S O1 N2 SING Y N 9 C0S C8 N1 DOUB Y N 10 C0S N2 C7 DOUB Y N 11 C0S N1 C7 SING Y N 12 C0S C7 C4 SING N N 13 C0S C4 C3 DOUB Y N 14 C0S C4 C5 SING Y N 15 C0S C3 C2 SING Y N 16 C0S C5 C6 DOUB Y N 17 C0S C2 C1 DOUB Y N 18 C0S C6 C1 SING Y N 19 C0S C6 H5 SING N N 20 C0S C9 H6 SING N N 21 C0S C1 H1 SING N N 22 C0S C2 H2 SING N N 23 C0S C3 H3 SING N N 24 C0S C5 H4 SING N N 25 C0S C10 H8 SING N N 26 C0S C10 H7 SING N N 27 C0S C11 H10 SING N N 28 C0S C11 H9 SING N N 29 C0S C12 O3 SING N N 30 C0S O3 C13 SING N N 31 C0S C13 C14 SING N N 32 C0S C13 C15 SING N N 33 C0S C15 F3 SING N N 34 C0S C15 F1 SING N N 35 C0S C15 F2 SING N N 36 C0S C14 F4 SING N N 37 C0S C14 F6 SING N N 38 C0S C14 F5 SING N N 39 C0S C13 H12 SING N N 40 # 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 C0S SMILES ACDLabs 12.01 "N3(CC(c2nc(c1ccccc1)no2)C3)C(OC(C(F)(F)F)C(F)(F)F)=O" C0S InChI InChI 1.03 "InChI=1S/C15H11F6N3O3/c16-14(17,18)12(15(19,20)21)26-13(25)24-6-9(7-24)11-22-10(23-27-11)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2" C0S InChIKey InChI 1.03 MQSOFDLFKHBDFY-UHFFFAOYSA-N C0S SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)C(OC(=O)N1CC(C1)c2onc(n2)c3ccccc3)C(F)(F)F" C0S SMILES CACTVS 3.385 "FC(F)(F)C(OC(=O)N1CC(C1)c2onc(n2)c3ccccc3)C(F)(F)F" C0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2nc(on2)C3CN(C3)C(=O)OC(C(F)(F)F)C(F)(F)F" C0S SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2nc(on2)C3CN(C3)C(=O)OC(C(F)(F)F)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 C0S "SYSTEMATIC NAME" ACDLabs 12.01 "1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate" C0S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,1,1,3,3,3-hexakis(fluoranyl)propan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C0S "Create component" 2017-09-07 RCSB C0S "Initial release" 2017-12-27 RCSB #