data_EWN # _chem_comp.id EWN _chem_comp.name "6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 F N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-27 _chem_comp.pdbx_modified_date 2019-01-04 _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 384.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EWN _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 6GEV _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 EWN C1 C1 C 0 1 N N N 8.437 18.841 14.195 -0.027 -2.044 -3.059 C1 EWN 1 EWN C2 C2 C 0 1 N N N 7.432 17.927 13.501 -0.122 -1.561 -1.610 C2 EWN 2 EWN C3 C3 C 0 1 N N N 7.680 17.945 12.009 -1.406 -2.099 -0.976 C3 EWN 3 EWN C8 C4 C 0 1 Y N N 9.028 14.467 16.077 3.773 -0.550 0.377 C8 EWN 4 EWN C9 C5 C 0 1 Y N N 10.139 13.646 16.170 5.093 -0.189 0.154 C9 EWN 5 EWN C10 C6 C 0 1 Y N N 11.270 14.211 16.731 5.398 1.094 -0.265 C10 EWN 6 EWN C11 C7 C 0 1 Y N N 11.325 15.512 17.182 4.390 2.022 -0.462 C11 EWN 7 EWN C12 C8 C 0 1 Y N N 10.201 16.310 17.083 3.072 1.670 -0.240 C12 EWN 8 EWN C13 C9 C 0 1 Y N N 9.052 15.770 16.533 2.761 0.387 0.180 C13 EWN 9 EWN C15 C10 C 0 1 N N N 7.399 17.513 17.295 0.455 0.960 0.505 C15 EWN 10 EWN C19 C11 C 0 1 Y N N 8.649 16.659 20.764 -2.636 -0.702 1.839 C19 EWN 11 EWN C20 C12 C 0 1 Y N N 8.913 17.937 21.238 -3.600 -0.228 0.962 C20 EWN 12 EWN C21 C13 C 0 1 Y N N 8.677 19.040 20.449 -3.241 0.639 -0.072 C21 EWN 13 EWN C22 C14 C 0 1 Y N N 8.206 18.912 19.156 -1.924 1.028 -0.224 C22 EWN 14 EWN N23 N1 N 0 1 N N N 8.899 20.343 20.967 -4.230 1.107 -0.950 N23 EWN 15 EWN C24 C15 C 0 1 N N N 9.527 20.545 22.162 -5.529 0.976 -0.601 C24 EWN 16 EWN C4 C16 C 0 1 N N N 7.565 16.468 13.932 1.087 -2.070 -0.823 C4 EWN 17 EWN C5 C17 C 0 1 N N S 6.978 16.182 15.304 1.114 -1.407 0.555 C5 EWN 18 EWN C6 C18 C 0 1 N N N 6.708 14.708 15.491 2.219 -2.037 1.415 C6 EWN 19 EWN O7 O1 O 0 1 N N N 7.916 13.923 15.465 3.480 -1.815 0.780 O7 EWN 20 EWN N14 N2 N 0 1 N N N 7.864 16.548 16.406 1.423 0.026 0.414 N14 EWN 21 EWN O16 O2 O 0 1 N N N 6.449 18.246 17.000 0.743 2.141 0.460 O16 EWN 22 EWN C17 C19 C 0 1 Y N N 7.960 17.634 18.669 -0.954 0.550 0.661 C17 EWN 23 EWN C18 C20 C 0 1 Y N N 8.178 16.515 19.460 -1.321 -0.314 1.696 C18 EWN 24 EWN O25 O3 O 0 1 N N N 9.661 21.649 22.651 -6.403 1.346 -1.356 O25 EWN 25 EWN C26 C21 C 0 1 N N N 10.072 19.308 22.807 -5.887 0.367 0.731 C26 EWN 26 EWN O27 O4 O 0 1 N N N 9.302 18.114 22.559 -4.900 -0.600 1.099 O27 EWN 27 EWN F28 F1 F 0 1 N N N 12.375 13.447 16.852 6.686 1.443 -0.481 F28 EWN 28 EWN H1 H1 H 0 1 N N N 8.257 18.828 15.280 -0.013 -3.134 -3.079 H1 EWN 29 EWN H2 H2 H 0 1 N N N 9.458 18.487 13.989 -0.889 -1.681 -3.620 H2 EWN 30 EWN H3 H3 H 0 1 N N N 8.321 19.867 13.816 0.888 -1.661 -3.511 H3 EWN 31 EWN H4 H4 H 0 1 N N N 6.411 18.279 13.710 -0.136 -0.471 -1.591 H4 EWN 32 EWN H5 H5 H 0 1 N N N 7.598 18.976 11.635 -1.358 -3.187 -0.926 H5 EWN 33 EWN H6 H6 H 0 1 N N N 8.689 17.559 11.800 -1.512 -1.693 0.030 H6 EWN 34 EWN H7 H7 H 0 1 N N N 6.934 17.312 11.506 -2.263 -1.801 -1.581 H7 EWN 35 EWN H8 H8 H 0 1 N N N 10.123 12.623 15.824 5.883 -0.910 0.306 H8 EWN 36 EWN H9 H9 H 0 1 N N N 12.237 15.904 17.608 4.634 3.022 -0.789 H9 EWN 37 EWN H10 H10 H 0 1 N N N 10.219 17.333 17.428 2.285 2.394 -0.393 H10 EWN 38 EWN H11 H11 H 0 1 N N N 8.805 15.795 21.392 -2.917 -1.373 2.638 H11 EWN 39 EWN H12 H12 H 0 1 N N N 8.034 19.782 18.540 -1.646 1.698 -1.024 H12 EWN 40 EWN H13 H13 H 0 1 N N N 8.587 21.135 20.442 -3.986 1.518 -1.793 H13 EWN 41 EWN H14 H14 H 0 1 N N N 7.046 15.839 13.194 1.015 -3.151 -0.705 H14 EWN 42 EWN H15 H15 H 0 1 N N N 8.633 16.207 13.950 2.002 -1.824 -1.363 H15 EWN 43 EWN H16 H16 H 0 1 N N N 6.029 16.730 15.401 0.148 -1.533 1.045 H16 EWN 44 EWN H17 H17 H 0 1 N N N 6.211 14.560 16.461 2.221 -1.576 2.403 H17 EWN 45 EWN H18 H18 H 0 1 N N N 6.045 14.364 14.683 2.041 -3.108 1.512 H18 EWN 46 EWN H19 H19 H 0 1 N N N 7.982 15.529 19.064 -0.573 -0.682 2.383 H19 EWN 47 EWN H20 H20 H 0 1 N N N 11.092 19.144 22.428 -5.929 1.150 1.488 H20 EWN 48 EWN H21 H21 H 0 1 N N N 10.107 19.474 23.894 -6.860 -0.119 0.658 H21 EWN 49 # 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 EWN C3 C2 SING N N 1 EWN C2 C4 SING N N 2 EWN C2 C1 SING N N 3 EWN C4 C5 SING N N 4 EWN C5 C6 SING N N 5 EWN C5 N14 SING N N 6 EWN O7 C6 SING N N 7 EWN O7 C8 SING N N 8 EWN C8 C9 DOUB Y N 9 EWN C8 C13 SING Y N 10 EWN C9 C10 SING Y N 11 EWN N14 C13 SING N N 12 EWN N14 C15 SING N N 13 EWN C13 C12 DOUB Y N 14 EWN C10 F28 SING N N 15 EWN C10 C11 DOUB Y N 16 EWN O16 C15 DOUB N N 17 EWN C12 C11 SING Y N 18 EWN C15 C17 SING N N 19 EWN C17 C22 DOUB Y N 20 EWN C17 C18 SING Y N 21 EWN C22 C21 SING Y N 22 EWN C18 C19 DOUB Y N 23 EWN C21 N23 SING N N 24 EWN C21 C20 DOUB Y N 25 EWN C19 C20 SING Y N 26 EWN N23 C24 SING N N 27 EWN C20 O27 SING N N 28 EWN C24 O25 DOUB N N 29 EWN C24 C26 SING N N 30 EWN O27 C26 SING N N 31 EWN C1 H1 SING N N 32 EWN C1 H2 SING N N 33 EWN C1 H3 SING N N 34 EWN C2 H4 SING N N 35 EWN C3 H5 SING N N 36 EWN C3 H6 SING N N 37 EWN C3 H7 SING N N 38 EWN C9 H8 SING N N 39 EWN C11 H9 SING N N 40 EWN C12 H10 SING N N 41 EWN C19 H11 SING N N 42 EWN C22 H12 SING N N 43 EWN N23 H13 SING N N 44 EWN C4 H14 SING N N 45 EWN C4 H15 SING N N 46 EWN C5 H16 SING N N 47 EWN C6 H17 SING N N 48 EWN C6 H18 SING N N 49 EWN C18 H19 SING N N 50 EWN C26 H20 SING N N 51 EWN C26 H21 SING N N 52 # 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 EWN InChI InChI 1.03 "InChI=1S/C21H21FN2O4/c1-12(2)7-15-10-27-19-9-14(22)4-5-17(19)24(15)21(26)13-3-6-18-16(8-13)23-20(25)11-28-18/h3-6,8-9,12,15H,7,10-11H2,1-2H3,(H,23,25)/t15-/m0/s1" EWN InChIKey InChI 1.03 CERMKIOTMWNAGM-HNNXBMFYSA-N EWN SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3" EWN SMILES CACTVS 3.385 "CC(C)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3" EWN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@H]1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F" EWN SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)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 EWN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-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 EWN "Create component" 2018-04-27 EBI EWN "Initial release" 2019-01-09 RCSB #