data_E5T # _chem_comp.id E5T _chem_comp.name "3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-20 _chem_comp.pdbx_modified_date 2018-04-13 _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 259.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E5T _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 6FT3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 E5T C4 C1 C 0 1 N N N 32.991 15.312 -1.691 2.822 -0.359 -2.412 C4 E5T 1 E5T C14 C2 C 0 1 N N N 28.011 17.763 -4.533 -4.725 1.707 -0.780 C14 E5T 2 E5T C5 C3 C 0 1 N N N 31.051 18.795 1.555 2.424 1.217 2.427 C5 E5T 3 E5T C6 C4 C 0 1 Y N N 30.135 16.413 -0.292 0.856 -0.408 0.097 C6 E5T 4 E5T C11 C5 C 0 1 Y N N 29.319 16.219 0.836 0.727 -1.791 -0.005 C11 E5T 5 E5T C7 C6 C 0 1 Y N N 29.655 16.195 -1.535 -0.276 0.382 0.285 C7 E5T 6 E5T C8 C7 C 0 1 Y N N 28.313 15.767 -1.683 -1.523 -0.206 0.363 C8 E5T 7 E5T C9 C8 C 0 1 Y N N 27.500 15.524 -0.548 -1.652 -1.579 0.257 C9 E5T 8 E5T C10 C9 C 0 1 Y N N 27.988 15.795 0.719 -0.528 -2.373 0.075 C10 E5T 9 E5T C12 C10 C 0 1 N N R 27.810 15.597 -3.051 -2.746 0.650 0.567 C12 E5T 10 E5T C13 C11 C 0 1 N N N 27.185 16.885 -3.611 -3.451 0.858 -0.775 C13 E5T 11 E5T N1 N1 N 0 1 Y N N 33.280 18.002 0.602 4.029 1.301 0.496 N1 E5T 12 E5T C3 C12 C 0 1 Y N N 31.930 17.898 0.709 2.898 0.938 1.024 C3 E5T 13 E5T O1 O1 O 0 1 Y N N 33.681 17.083 -0.254 4.132 0.932 -0.650 O1 E5T 14 E5T C1 C13 C 0 1 Y N N 32.700 16.411 -0.697 3.051 0.252 -1.053 C1 E5T 15 E5T C2 C14 C 0 1 Y N N 31.535 16.879 -0.117 2.198 0.222 0.013 C2 E5T 16 E5T O2 O2 O 0 1 N N N 27.257 15.636 1.885 -0.659 -3.721 -0.030 O2 E5T 17 E5T O3 O3 O 0 1 N N N 28.830 15.135 -3.961 -3.636 0.000 1.477 O3 E5T 18 E5T C15 C15 C 0 1 N N N 26.862 16.987 -5.103 -3.430 2.266 -1.373 C15 E5T 19 E5T H1 H1 H 0 1 N N N 34.073 15.268 -1.883 3.686 -0.167 -3.047 H1 E5T 20 E5T H2 H2 H 0 1 N N N 32.652 14.349 -1.282 2.680 -1.435 -2.307 H2 E5T 21 E5T H3 H3 H 0 1 N N N 32.460 15.519 -2.632 1.933 0.082 -2.864 H3 E5T 22 E5T H4 H4 H 0 1 N N N 29.043 17.476 -4.783 -5.515 1.424 -1.474 H4 E5T 23 E5T H5 H5 H 0 1 N N N 27.945 18.858 -4.451 -5.060 2.116 0.173 H5 E5T 24 E5T H6 H6 H 0 1 N N N 31.675 19.542 2.068 1.878 2.161 2.445 H6 E5T 25 E5T H7 H7 H 0 1 N N N 30.322 19.307 0.910 1.768 0.412 2.757 H7 E5T 26 E5T H8 H8 H 0 1 N N N 30.518 18.188 2.301 3.283 1.283 3.095 H8 E5T 27 E5T H9 H9 H 0 1 N N N 29.728 16.401 1.819 1.602 -2.407 -0.146 H9 E5T 28 E5T H10 H10 H 0 1 N N N 30.283 16.344 -2.401 -0.179 1.454 0.369 H10 E5T 29 E5T H11 H11 H 0 1 N N N 26.503 15.129 -0.671 -2.629 -2.034 0.319 H11 E5T 30 E5T H12 H12 H 0 1 N N N 27.012 14.841 -3.022 -2.450 1.616 0.975 H12 E5T 31 E5T H13 H13 H 0 1 N N N 26.494 17.411 -2.936 -3.405 0.017 -1.466 H13 E5T 32 E5T H14 H14 H 0 1 N N N 27.792 15.881 2.631 -0.784 -4.035 -0.936 H14 E5T 33 E5T H15 H15 H 0 1 N N N 29.221 14.339 -3.621 -3.941 -0.867 1.177 H15 E5T 34 E5T H16 H16 H 0 1 N N N 25.954 17.513 -5.434 -3.369 2.352 -2.458 H16 E5T 35 E5T H17 H17 H 0 1 N N N 27.052 16.130 -5.766 -2.914 3.044 -0.810 H17 E5T 36 # 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 E5T C15 C14 SING N N 1 E5T C15 C13 SING N N 2 E5T C14 C13 SING N N 3 E5T O3 C12 SING N N 4 E5T C13 C12 SING N N 5 E5T C12 C8 SING N N 6 E5T C4 C1 SING N N 7 E5T C8 C7 DOUB Y N 8 E5T C8 C9 SING Y N 9 E5T C7 C6 SING Y N 10 E5T C1 O1 SING Y N 11 E5T C1 C2 DOUB Y N 12 E5T C9 C10 DOUB Y N 13 E5T C6 C2 SING N N 14 E5T C6 C11 DOUB Y N 15 E5T O1 N1 SING Y N 16 E5T C2 C3 SING Y N 17 E5T N1 C3 DOUB Y N 18 E5T C3 C5 SING N N 19 E5T C10 C11 SING Y N 20 E5T C10 O2 SING N N 21 E5T C4 H1 SING N N 22 E5T C4 H2 SING N N 23 E5T C4 H3 SING N N 24 E5T C14 H4 SING N N 25 E5T C14 H5 SING N N 26 E5T C5 H6 SING N N 27 E5T C5 H7 SING N N 28 E5T C5 H8 SING N N 29 E5T C11 H9 SING N N 30 E5T C7 H10 SING N N 31 E5T C9 H11 SING N N 32 E5T C12 H12 SING N N 33 E5T C13 H13 SING N N 34 E5T O2 H14 SING N N 35 E5T O3 H15 SING N N 36 E5T C15 H16 SING N N 37 E5T C15 H17 SING N N 38 # 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 E5T InChI InChI 1.03 "InChI=1S/C15H17NO3/c1-8-14(9(2)19-16-8)11-5-12(7-13(17)6-11)15(18)10-3-4-10/h5-7,10,15,17-18H,3-4H2,1-2H3/t15-/m1/s1" E5T InChIKey InChI 1.03 USPBPHTUVMOACY-OAHLLOKOSA-N E5T SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)C3CC3" E5T SMILES CACTVS 3.385 "Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)C3CC3" E5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](C3CC3)O" E5T SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc(cc(c2)O)C(C3CC3)O" # 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 E5T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E5T "Create component" 2018-02-20 EBI E5T "Initial release" 2018-04-18 RCSB #