data_E5Q # _chem_comp.id E5Q _chem_comp.name "3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N2 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 296.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E5Q _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 6FSY _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 E5Q C4 C1 C 0 1 N N N 32.500 15.144 -0.933 4.348 1.251 1.035 C4 E5Q 1 E5Q C14 C2 C 0 1 Y N N 27.626 16.108 -4.623 -3.779 0.264 -0.289 C14 E5Q 2 E5Q C5 C3 C 0 1 N N N 30.419 18.868 1.989 1.827 -2.667 -1.051 C5 E5Q 3 E5Q C6 C4 C 0 1 Y N N 29.614 16.187 0.377 1.481 0.407 -0.072 C6 E5Q 4 E5Q C11 C5 C 0 1 Y N N 28.763 16.006 1.481 1.440 1.536 -0.886 C11 E5Q 5 E5Q C7 C6 C 0 1 Y N N 29.231 15.748 -0.896 0.364 0.058 0.685 C7 E5Q 6 E5Q C8 C7 C 0 1 Y N N 28.008 15.149 -1.096 -0.776 0.834 0.632 C8 E5Q 7 E5Q C9 C8 C 0 1 Y N N 27.136 15.003 0.013 -0.815 1.958 -0.172 C9 E5Q 8 E5Q C10 C9 C 0 1 Y N N 27.518 15.441 1.297 0.291 2.309 -0.934 C10 E5Q 9 E5Q C12 C10 C 0 1 N N R 27.686 14.722 -2.520 -1.983 0.454 1.451 C12 E5Q 10 E5Q C13 C11 C 0 1 Y N N 27.146 15.901 -3.331 -2.929 -0.359 0.605 C13 E5Q 11 E5Q N1 N1 N 0 1 Y N N 32.657 18.124 1.005 4.116 -2.081 -0.197 N1 E5Q 12 E5Q N2 N2 N 0 1 Y N N 27.215 17.160 -5.353 -4.614 -0.440 -1.028 N2 E5Q 13 E5Q C3 C12 C 0 1 Y N N 31.306 17.952 1.186 2.876 -1.774 -0.441 C3 E5Q 14 E5Q O1 O1 O 0 1 Y N N 33.105 17.121 0.226 4.721 -1.159 0.297 O1 E5Q 15 E5Q C1 C13 C 0 1 Y N N 32.149 16.320 -0.052 3.943 -0.079 0.455 C1 E5Q 16 E5Q C2 C14 C 0 1 Y N N 30.960 16.790 0.512 2.708 -0.426 -0.016 C2 E5Q 17 E5Q O2 O2 O 0 1 N N N 26.670 15.335 2.380 0.249 3.415 -1.722 O2 E5Q 18 E5Q O3 O3 O 0 1 N N N 26.730 13.720 -2.488 -2.644 1.638 1.902 O3 E5Q 19 E5Q C15 C15 C 0 1 Y N N 26.278 18.005 -4.939 -4.672 -1.755 -0.947 C15 E5Q 20 E5Q C16 C16 C 0 1 Y N N 25.783 17.883 -3.655 -3.852 -2.447 -0.076 C16 E5Q 21 E5Q C17 C17 C 0 1 Y N N 26.225 16.807 -2.860 -2.957 -1.741 0.714 C17 E5Q 22 E5Q H1 H1 H 0 1 N N N 33.568 15.186 -1.193 5.400 1.217 1.321 H1 E5Q 23 E5Q H2 H2 H 0 1 N N N 32.290 14.208 -0.395 4.199 2.033 0.291 H2 E5Q 24 E5Q H3 H3 H 0 1 N N N 31.897 15.182 -1.852 3.740 1.464 1.914 H3 E5Q 25 E5Q H4 H4 H 0 1 N N N 28.338 15.414 -5.044 -3.764 1.340 -0.379 H4 E5Q 26 E5Q H5 H5 H 0 1 N N N 31.020 19.690 2.404 1.308 -3.210 -0.261 H5 E5Q 27 E5Q H6 H6 H 0 1 N N N 29.634 19.280 1.339 1.111 -2.060 -1.605 H6 E5Q 28 E5Q H7 H7 H 0 1 N N N 29.955 18.302 2.810 2.303 -3.376 -1.728 H7 E5Q 29 E5Q H8 H8 H 0 1 N N N 29.082 16.308 2.468 2.301 1.809 -1.477 H8 E5Q 30 E5Q H9 H9 H 0 1 N N N 29.903 15.881 -1.731 0.391 -0.820 1.314 H9 E5Q 31 E5Q H10 H10 H 0 1 N N N 26.166 14.550 -0.128 -1.710 2.561 -0.212 H10 E5Q 32 E5Q H11 H11 H 0 1 N N N 28.609 14.361 -2.997 -1.667 -0.136 2.311 H11 E5Q 33 E5Q H12 H12 H 0 1 N N N 27.099 15.680 3.154 0.542 4.224 -1.281 H12 E5Q 34 E5Q H13 H13 H 0 1 N N N 27.059 12.984 -1.986 -2.953 2.212 1.188 H13 E5Q 35 E5Q H14 H14 H 0 1 N N N 25.908 18.777 -5.597 -5.369 -2.298 -1.569 H14 E5Q 36 E5Q H15 H15 H 0 1 N N N 25.072 18.598 -3.268 -3.904 -3.524 -0.014 H15 E5Q 37 E5Q H16 H16 H 0 1 N N N 25.833 16.691 -1.860 -2.304 -2.255 1.404 H16 E5Q 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 E5Q N2 C15 DOUB Y N 1 E5Q N2 C14 SING Y N 2 E5Q C15 C16 SING Y N 3 E5Q C14 C13 DOUB Y N 4 E5Q C16 C17 DOUB Y N 5 E5Q C13 C17 SING Y N 6 E5Q C13 C12 SING N N 7 E5Q C12 O3 SING N N 8 E5Q C12 C8 SING N N 9 E5Q C8 C7 DOUB Y N 10 E5Q C8 C9 SING Y N 11 E5Q C4 C1 SING N N 12 E5Q C7 C6 SING Y N 13 E5Q C1 O1 SING Y N 14 E5Q C1 C2 DOUB Y N 15 E5Q C9 C10 DOUB Y N 16 E5Q O1 N1 SING Y N 17 E5Q C6 C2 SING N N 18 E5Q C6 C11 DOUB Y N 19 E5Q C2 C3 SING Y N 20 E5Q N1 C3 DOUB Y N 21 E5Q C3 C5 SING N N 22 E5Q C10 C11 SING Y N 23 E5Q C10 O2 SING N N 24 E5Q C4 H1 SING N N 25 E5Q C4 H2 SING N N 26 E5Q C4 H3 SING N N 27 E5Q C14 H4 SING N N 28 E5Q C5 H5 SING N N 29 E5Q C5 H6 SING N N 30 E5Q C5 H7 SING N N 31 E5Q C11 H8 SING N N 32 E5Q C7 H9 SING N N 33 E5Q C9 H10 SING N N 34 E5Q C12 H11 SING N N 35 E5Q O2 H12 SING N N 36 E5Q O3 H13 SING N N 37 E5Q C15 H14 SING N N 38 E5Q C16 H15 SING N N 39 E5Q C17 H16 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 E5Q InChI InChI 1.03 "InChI=1S/C17H16N2O3/c1-10-16(11(2)22-19-10)13-6-14(8-15(20)7-13)17(21)12-4-3-5-18-9-12/h3-9,17,20-21H,1-2H3/t17-/m0/s1" E5Q InChIKey InChI 1.03 RFDVEAHRRMEOHK-KRWDZBQOSA-N E5Q SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2cc(O)cc(c2)[C@@H](O)c3cccnc3" E5Q SMILES CACTVS 3.385 "Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3cccnc3" E5Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc(cc(c2)O)[C@H](c3cccnc3)O" E5Q SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3cccnc3)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 E5Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]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 E5Q "Create component" 2018-02-20 EBI E5Q "Initial release" 2018-04-18 RCSB #