data_AKJ # _chem_comp.id AKJ _chem_comp.name "1-[4-(difluoromethoxy)-3-{[(3S)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 F2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-19 _chem_comp.pdbx_modified_date 2018-07-13 _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 314.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AKJ _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 5WH6 _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 AKJ C1 C1 C 0 1 N N N 6.481 -2.751 61.445 2.372 -3.521 -0.158 C1 AKJ 1 AKJ O2 O1 O 0 1 N N N 3.678 -3.888 58.829 2.302 0.643 0.182 O2 AKJ 2 AKJ C3 C2 C 0 1 Y N N 4.652 -3.105 58.276 1.148 -0.075 0.137 C3 AKJ 3 AKJ C4 C3 C 0 1 Y N N 4.608 -2.709 56.943 -0.070 0.571 0.199 C4 AKJ 4 AKJ C5 C4 C 0 1 Y N N 5.606 -1.905 56.414 -1.256 -0.172 0.153 C5 AKJ 5 AKJ C6 C5 C 0 1 Y N N 6.666 -1.514 57.244 -1.199 -1.567 0.044 C6 AKJ 6 AKJ C7 C6 C 0 1 Y N N 6.707 -1.918 58.579 0.020 -2.203 -0.016 C7 AKJ 7 AKJ C8 C7 C 0 1 N N S 2.546 -4.333 58.087 2.183 2.049 0.411 C8 AKJ 8 AKJ C10 C8 C 0 1 N N N 2.569 -6.657 58.451 3.402 4.107 0.372 C10 AKJ 9 AKJ C11 C9 C 0 1 N N N 2.892 -5.624 57.388 3.536 2.649 0.879 C11 AKJ 10 AKJ C14 C10 C 0 1 N N N 7.160 -1.542 53.196 -5.030 0.653 0.253 C14 AKJ 11 AKJ C16 C11 C 0 1 N N N 8.222 -0.782 52.401 -6.320 -0.167 0.328 C16 AKJ 12 AKJ F1 F1 F 0 1 N N N 6.427 -1.394 61.571 1.718 -4.069 0.952 F1 AKJ 13 AKJ F2 F2 F 0 1 N N N 7.756 -3.132 61.146 1.691 -3.883 -1.325 F2 AKJ 14 AKJ O1 O2 O 0 1 N N N 5.619 -3.183 60.395 2.395 -2.097 -0.042 O1 AKJ 15 AKJ C2 C12 C 0 1 Y N N 5.687 -2.723 59.097 1.196 -1.464 0.024 C2 AKJ 16 AKJ O3 O3 O 0 1 N N N 1.569 -6.089 59.300 2.705 4.006 -0.880 O3 AKJ 17 AKJ C9 C13 C 0 1 N N N 1.442 -4.694 59.062 1.931 2.802 -0.913 C9 AKJ 18 AKJ C12 C14 C 0 1 N N N 5.468 -1.503 54.968 -2.555 0.510 0.218 C12 AKJ 19 AKJ O4 O4 O 0 1 N N N 4.505 -1.891 54.319 -2.602 1.718 0.312 O4 AKJ 20 AKJ C13 C15 C 0 1 N N N 6.485 -0.659 54.243 -3.830 -0.292 0.168 C13 AKJ 21 AKJ C15 C16 C 0 1 N N N 7.748 -2.796 53.837 -5.065 1.546 -0.989 C15 AKJ 22 AKJ H1 H1 H 0 1 N N N 6.162 -3.225 62.385 3.393 -3.899 -0.201 H1 AKJ 23 AKJ H2 H2 H 0 1 N N N 3.790 -3.030 56.315 -0.108 1.648 0.282 H2 AKJ 24 AKJ H3 H3 H 0 1 N N N 7.457 -0.895 56.847 -2.112 -2.143 0.009 H3 AKJ 25 AKJ H4 H4 H 0 1 N N N 7.526 -1.609 59.212 0.062 -3.279 -0.100 H4 AKJ 26 AKJ H5 H5 H 0 1 N N N 2.199 -3.578 57.367 1.392 2.257 1.132 H5 AKJ 27 AKJ H6 H6 H 0 1 N N N 2.187 -7.575 57.981 2.825 4.702 1.080 H6 AKJ 28 AKJ H7 H7 H 0 1 N N N 3.471 -6.892 59.035 4.387 4.549 0.222 H7 AKJ 29 AKJ H8 H8 H 0 1 N N N 2.275 -5.769 56.489 3.625 2.618 1.965 H8 AKJ 30 AKJ H9 H9 H 0 1 N N N 3.956 -5.655 57.111 4.376 2.143 0.403 H9 AKJ 31 AKJ H10 H10 H 0 1 N N N 6.384 -1.866 52.486 -4.942 1.273 1.145 H10 AKJ 32 AKJ H11 H11 H 0 1 N N N 7.772 0.115 51.951 -6.409 -0.788 -0.563 H11 AKJ 33 AKJ H12 H12 H 0 1 N N N 9.040 -0.484 53.074 -6.295 -0.803 1.213 H12 AKJ 34 AKJ H13 H13 H 0 1 N N N 8.619 -1.431 51.606 -7.175 0.506 0.389 H13 AKJ 35 AKJ H14 H14 H 0 1 N N N 1.563 -4.134 60.001 2.243 2.185 -1.755 H14 AKJ 36 AKJ H15 H15 H 0 1 N N N 0.458 -4.469 58.625 0.872 3.046 -1.004 H15 AKJ 37 AKJ H16 H16 H 0 1 N N N 7.234 -0.282 54.954 -3.855 -0.988 1.007 H16 AKJ 38 AKJ H17 H17 H 0 1 N N N 5.986 0.189 53.752 -3.872 -0.850 -0.767 H17 AKJ 39 AKJ H18 H18 H 0 1 N N N 6.964 -3.322 54.401 -5.154 0.925 -1.880 H18 AKJ 40 AKJ H19 H19 H 0 1 N N N 8.142 -3.459 53.052 -5.921 2.219 -0.928 H19 AKJ 41 AKJ H20 H20 H 0 1 N N N 8.562 -2.511 54.519 -4.147 2.130 -1.042 H20 AKJ 42 # 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 AKJ C16 C14 SING N N 1 AKJ C14 C15 SING N N 2 AKJ C14 C13 SING N N 3 AKJ C13 C12 SING N N 4 AKJ O4 C12 DOUB N N 5 AKJ C12 C5 SING N N 6 AKJ C5 C4 DOUB Y N 7 AKJ C5 C6 SING Y N 8 AKJ C4 C3 SING Y N 9 AKJ C6 C7 DOUB Y N 10 AKJ C11 C8 SING N N 11 AKJ C11 C10 SING N N 12 AKJ C8 O2 SING N N 13 AKJ C8 C9 SING N N 14 AKJ C3 O2 SING N N 15 AKJ C3 C2 DOUB Y N 16 AKJ C10 O3 SING N N 17 AKJ C7 C2 SING Y N 18 AKJ C9 O3 SING N N 19 AKJ C2 O1 SING N N 20 AKJ O1 C1 SING N N 21 AKJ F2 C1 SING N N 22 AKJ C1 F1 SING N N 23 AKJ C1 H1 SING N N 24 AKJ C4 H2 SING N N 25 AKJ C6 H3 SING N N 26 AKJ C7 H4 SING N N 27 AKJ C8 H5 SING N N 28 AKJ C10 H6 SING N N 29 AKJ C10 H7 SING N N 30 AKJ C11 H8 SING N N 31 AKJ C11 H9 SING N N 32 AKJ C14 H10 SING N N 33 AKJ C16 H11 SING N N 34 AKJ C16 H12 SING N N 35 AKJ C16 H13 SING N N 36 AKJ C9 H14 SING N N 37 AKJ C9 H15 SING N N 38 AKJ C13 H16 SING N N 39 AKJ C13 H17 SING N N 40 AKJ C15 H18 SING N N 41 AKJ C15 H19 SING N N 42 AKJ C15 H20 SING N N 43 # 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 AKJ SMILES ACDLabs 12.01 "C(F)(F)Oc2c(OC1COCC1)cc(cc2)C(=O)CC(C)C" AKJ InChI InChI 1.03 "InChI=1S/C16H20F2O4/c1-10(2)7-13(19)11-3-4-14(22-16(17)18)15(8-11)21-12-5-6-20-9-12/h3-4,8,10,12,16H,5-7,9H2,1-2H3/t12-/m0/s1" AKJ InChIKey InChI 1.03 IXURVUHDDXFYDR-LBPRGKRZSA-N AKJ SMILES_CANONICAL CACTVS 3.385 "CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@H]2CCOC2)c1" AKJ SMILES CACTVS 3.385 "CC(C)CC(=O)c1ccc(OC(F)F)c(O[CH]2CCOC2)c1" AKJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CC(=O)c1ccc(c(c1)O[C@H]2CCOC2)OC(F)F" AKJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(=O)c1ccc(c(c1)OC2CCOC2)OC(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 AKJ "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(difluoromethoxy)-3-{[(3S)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one" AKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-[bis(fluoranyl)methoxy]-3-[(3~{S})-oxolan-3-yl]oxy-phenyl]-3-methyl-butan-1-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 AKJ "Create component" 2017-07-19 RCSB AKJ "Initial release" 2018-07-18 RCSB #