data_SR8 # _chem_comp.id SR8 _chem_comp.name "1-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)-3-(4-PYRIDIN-4-YLOXYPHENYL)UREA" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-24 _chem_comp.pdbx_modified_date 2015-10-16 _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 352.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SR8 _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 5AR7 _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 SR8 O1 O1 O 0 1 N N N 81.978 -59.913 22.010 1.204 0.467 0.334 O1 SR8 1 SR8 C9 C9 C 0 1 N N N 82.625 -60.091 20.979 1.313 1.574 -0.157 C9 SR8 2 SR8 N3 N3 N 0 1 N N N 82.837 -61.355 20.448 2.511 1.996 -0.608 N3 SR8 3 SR8 C8 C8 C 0 1 Y N N 82.329 -62.514 21.038 3.625 1.163 -0.512 C8 SR8 4 SR8 C7 C7 C 0 1 Y N N 81.382 -62.624 22.061 3.666 -0.148 0.031 C7 SR8 5 SR8 C2 C2 C 0 1 Y N N 81.223 -63.932 22.280 4.958 -0.520 -0.108 C2 SR8 6 SR8 C3 C3 C 0 1 N N N 80.378 -64.765 23.211 5.568 -1.835 0.306 C3 SR8 7 SR8 C6 C6 C 0 1 N N N 79.696 -63.875 24.246 4.873 -2.976 -0.440 C6 SR8 8 SR8 C5 C5 C 0 1 N N N 79.351 -65.460 22.320 7.059 -1.836 -0.035 C5 SR8 9 SR8 C4 C4 C 0 1 N N N 81.200 -65.822 23.936 5.389 -2.027 1.813 C4 SR8 10 SR8 N1 N1 N 0 1 Y N N 82.748 -63.677 20.632 4.842 1.431 -0.909 N1 SR8 11 SR8 N4 N4 N 0 1 N N N 83.181 -59.055 20.289 0.235 2.376 -0.255 N4 SR8 12 SR8 C10 C10 C 0 1 Y N N 83.097 -57.697 20.657 -1.032 1.894 0.099 C10 SR8 13 SR8 C20 C20 C 0 1 Y N N 82.707 -56.722 19.738 -1.166 1.002 1.156 C20 SR8 14 SR8 C19 C19 C 0 1 Y N N 82.641 -55.381 20.145 -2.414 0.527 1.504 C19 SR8 15 SR8 C13 C13 C 0 1 Y N N 82.963 -55.028 21.455 -3.536 0.940 0.799 C13 SR8 16 SR8 C12 C12 C 0 1 Y N N 83.358 -56.001 22.380 -3.403 1.831 -0.257 C12 SR8 17 SR8 C11 C11 C 0 1 Y N N 83.427 -57.342 21.980 -2.155 2.311 -0.602 C11 SR8 18 SR8 O2 O2 O 0 1 N N N 82.900 -53.723 21.858 -4.765 0.472 1.142 O2 SR8 19 SR8 C14 C14 C 0 1 Y N N 81.704 -53.006 21.942 -5.323 -0.487 0.360 C14 SR8 20 SR8 C18 C18 C 0 1 Y N N 81.771 -51.710 22.474 -4.610 -1.052 -0.695 C18 SR8 21 SR8 C17 C17 C 0 1 Y N N 80.589 -50.975 22.561 -5.212 -2.024 -1.467 C17 SR8 22 SR8 N5 N5 N 0 1 Y N N 79.395 -51.460 22.161 -6.446 -2.419 -1.215 N5 SR8 23 SR8 C16 C16 C 0 1 Y N N 79.335 -52.709 21.654 -7.153 -1.908 -0.225 C16 SR8 24 SR8 C15 C15 C 0 1 Y N N 80.460 -53.517 21.523 -6.620 -0.936 0.596 C15 SR8 25 SR8 O3 O3 O 0 1 Y N N 82.030 -64.613 21.435 5.593 0.510 -0.687 O3 SR8 26 SR8 H4 H4 H 0 1 N N N 83.688 -59.276 19.456 0.336 3.288 -0.570 H4 SR8 27 SR8 H7 H7 H 0 1 N N N 80.880 -61.815 22.571 2.852 -0.717 0.457 H7 SR8 28 SR8 H3 H3 H 0 1 N N N 83.375 -61.439 19.609 2.598 2.879 -0.999 H3 SR8 29 SR8 H61C H61C H 0 0 N N N 79.084 -64.495 24.917 5.000 -2.839 -1.514 H61C SR8 30 SR8 H62C H62C H 0 0 N N N 80.460 -63.344 24.833 5.313 -3.927 -0.140 H62C SR8 31 SR8 H63C H63C H 0 0 N N N 79.053 -63.144 23.734 3.810 -2.975 -0.197 H63C SR8 32 SR8 H51C H51C H 0 0 N N N 78.695 -66.090 22.938 7.554 -1.023 0.496 H51C SR8 33 SR8 H52C H52C H 0 0 N N N 78.747 -64.703 21.798 7.499 -2.787 0.264 H52C SR8 34 SR8 H53C H53C H 0 0 N N N 79.871 -66.087 21.581 7.186 -1.699 -1.109 H53C SR8 35 SR8 H41C H41C H 0 0 N N N 80.545 -66.404 24.602 4.326 -2.026 2.056 H41C SR8 36 SR8 H42C H42C H 0 0 N N N 81.664 -66.494 23.199 5.829 -2.978 2.113 H42C SR8 37 SR8 H43C H43C H 0 0 N N N 81.985 -65.332 24.531 5.884 -1.214 2.345 H43C SR8 38 SR8 H20 H20 H 0 1 N N N 82.458 -56.997 18.724 -0.293 0.680 1.704 H20 SR8 39 SR8 H11 H11 H 0 1 N N N 83.732 -58.102 22.684 -2.053 3.008 -1.421 H11 SR8 40 SR8 H19 H19 H 0 1 N N N 82.340 -54.619 19.441 -2.518 -0.167 2.325 H19 SR8 41 SR8 H12 H12 H 0 1 N N N 83.607 -55.721 23.393 -4.276 2.152 -0.805 H12 SR8 42 SR8 H18 H18 H 0 1 N N N 82.710 -51.293 22.807 -3.600 -0.733 -0.907 H18 SR8 43 SR8 H15 H15 H 0 1 N N N 80.381 -54.512 21.110 -7.203 -0.525 1.407 H15 SR8 44 SR8 H17 H17 H 0 1 N N N 80.631 -49.975 22.966 -4.667 -2.468 -2.287 H17 SR8 45 SR8 H16 H16 H 0 1 N N N 78.378 -53.096 21.338 -8.160 -2.259 -0.053 H16 SR8 46 # 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 SR8 O1 C9 DOUB N N 1 SR8 C9 N3 SING N N 2 SR8 C9 N4 SING N N 3 SR8 N3 C8 SING N N 4 SR8 C8 C7 SING Y N 5 SR8 C8 N1 DOUB Y N 6 SR8 C7 C2 DOUB Y N 7 SR8 C2 C3 SING N N 8 SR8 C2 O3 SING Y N 9 SR8 C3 C6 SING N N 10 SR8 C3 C5 SING N N 11 SR8 C3 C4 SING N N 12 SR8 N1 O3 SING Y N 13 SR8 N4 C10 SING N N 14 SR8 C10 C20 SING Y N 15 SR8 C10 C11 DOUB Y N 16 SR8 C20 C19 DOUB Y N 17 SR8 C19 C13 SING Y N 18 SR8 C13 C12 DOUB Y N 19 SR8 C13 O2 SING N N 20 SR8 C12 C11 SING Y N 21 SR8 O2 C14 SING N N 22 SR8 C14 C18 DOUB Y N 23 SR8 C14 C15 SING Y N 24 SR8 C18 C17 SING Y N 25 SR8 C17 N5 DOUB Y N 26 SR8 N5 C16 SING Y N 27 SR8 C16 C15 DOUB Y N 28 SR8 N4 H4 SING N N 29 SR8 C7 H7 SING N N 30 SR8 N3 H3 SING N N 31 SR8 C6 H61C SING N N 32 SR8 C6 H62C SING N N 33 SR8 C6 H63C SING N N 34 SR8 C5 H51C SING N N 35 SR8 C5 H52C SING N N 36 SR8 C5 H53C SING N N 37 SR8 C4 H41C SING N N 38 SR8 C4 H42C SING N N 39 SR8 C4 H43C SING N N 40 SR8 C20 H20 SING N N 41 SR8 C11 H11 SING N N 42 SR8 C19 H19 SING N N 43 SR8 C12 H12 SING N N 44 SR8 C18 H18 SING N N 45 SR8 C15 H15 SING N N 46 SR8 C17 H17 SING N N 47 SR8 C16 H16 SING N N 48 # 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 SR8 InChI InChI 1.03 "InChI=1S/C19H20N4O3/c1-19(2,3)16-12-17(23-26-16)22-18(24)21-13-4-6-14(7-5-13)25-15-8-10-20-11-9-15/h4-12H,1-3H3,(H2,21,22,23,24)" SR8 InChIKey InChI 1.03 XKNAGLMNQADBQE-UHFFFAOYSA-N SR8 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1onc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1" SR8 SMILES CACTVS 3.385 "CC(C)(C)c1onc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1" SR8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)Oc3ccncc3" SR8 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)Oc3ccncc3" # 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 SR8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SR8 "Create component" 2015-09-24 EBI SR8 "Other modification" 2015-10-08 EBI SR8 "Initial release" 2015-10-21 RCSB #