data_K4F # _chem_comp.id K4F _chem_comp.name "4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H23 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-25 _chem_comp.pdbx_modified_date 2013-05-31 _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 437.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K4F _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 4K4F _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 K4F C1 C1 C 0 1 Y N N 30.683 46.616 0.032 4.910 1.969 -0.900 C1 K4F 1 K4F C2 C2 C 0 1 Y N N 30.848 47.174 -1.260 5.121 3.203 -0.313 C2 K4F 2 K4F C3 C3 C 0 1 Y N N 29.832 46.995 -2.228 4.920 3.366 1.045 C3 K4F 3 K4F C4 C4 C 0 1 Y N N 28.659 46.270 -1.940 4.508 2.296 1.816 C4 K4F 4 K4F C5 C5 C 0 1 Y N N 28.490 45.705 -0.628 4.296 1.062 1.229 C5 K4F 5 K4F C6 C6 C 0 1 Y N N 29.536 45.900 0.375 4.498 0.899 -0.128 C6 K4F 6 K4F C7 C7 C 0 1 N N S 29.218 45.407 1.602 4.261 -0.445 -0.769 C7 K4F 7 K4F C8 C8 C 0 1 N N N 28.352 46.193 2.627 5.422 -1.408 -0.451 C8 K4F 8 K4F C9 C9 C 0 1 N N N 27.967 47.625 2.133 6.472 -0.713 0.418 C9 K4F 9 K4F C10 C10 C 0 1 N N N 28.756 46.177 4.064 6.055 -1.930 -1.742 C10 K4F 10 K4F O1 O1 O 0 1 N N N 27.123 45.307 2.431 4.786 -2.495 0.283 O1 K4F 11 K4F C11 C11 C 0 1 N N N 27.424 44.031 2.094 3.476 -2.250 0.397 C11 K4F 12 K4F O2 O2 O 0 1 N N N 26.579 43.160 2.080 2.709 -3.000 0.967 O2 K4F 13 K4F N1 N1 N 0 1 N N N 28.783 43.975 1.798 3.088 -1.102 -0.174 N1 K4F 14 K4F C12 C12 C 0 1 Y N N 29.537 42.858 1.560 1.783 -0.610 -0.199 C12 K4F 15 K4F C13 C13 C 0 1 Y N N 30.838 42.933 0.965 1.526 0.647 -0.738 C13 K4F 16 K4F C14 C14 C 0 1 Y N N 31.634 41.777 0.788 0.239 1.136 -0.765 C14 K4F 17 K4F C15 C15 C 0 1 Y N N 29.065 41.588 1.954 0.741 -1.379 0.308 C15 K4F 18 K4F C16 C16 C 0 1 Y N N 29.856 40.427 1.781 -0.548 -0.897 0.284 C16 K4F 19 K4F C17 C17 C 0 1 Y N N 31.143 40.518 1.205 -0.809 0.368 -0.251 C17 K4F 20 K4F C18 C18 C 0 1 N N N 31.923 39.228 1.110 -2.190 0.888 -0.279 C18 K4F 21 K4F O3 O3 O 0 1 N N N 31.540 38.179 1.666 -2.417 1.986 -0.749 O3 K4F 22 K4F N2 N2 N 0 1 N N N 33.077 39.292 0.374 -3.200 0.146 0.217 N2 K4F 23 K4F C19 C19 C 0 1 Y N N 33.999 38.308 0.028 -4.516 0.602 0.117 C19 K4F 24 K4F C20 C20 C 0 1 Y N N 33.872 36.945 0.416 -4.777 1.951 0.022 C20 K4F 25 K4F C21 C21 C 0 1 Y N N 34.881 35.995 0.104 -6.084 2.419 -0.079 C21 K4F 26 K4F C22 C22 C 0 1 Y N N 36.037 36.405 -0.606 -7.139 1.558 -0.085 C22 K4F 27 K4F C23 C23 C 0 1 Y N N 35.149 38.695 -0.687 -5.588 -0.317 0.107 C23 K4F 28 K4F C24 C24 C 0 1 Y N N 36.199 37.723 -1.006 -6.913 0.174 0.010 C24 K4F 29 K4F C25 C25 C 0 1 Y N N 37.325 38.131 -1.695 -7.981 -0.743 0.000 C25 K4F 30 K4F C26 C26 C 0 1 Y N N 37.450 39.486 -2.091 -7.688 -2.074 0.086 C26 K4F 31 K4F C27 C27 C 0 1 Y N N 36.408 40.421 -1.772 -6.362 -2.489 0.179 C27 K4F 32 K4F N3 N3 N 0 1 Y N N 35.305 39.997 -1.090 -5.370 -1.631 0.192 N3 K4F 33 K4F H1 H1 H 0 1 N N N 31.463 46.748 0.768 5.063 1.843 -1.961 H1 K4F 34 K4F H2 H2 H 0 1 N N N 31.741 47.731 -1.503 5.444 4.039 -0.916 H2 K4F 35 K4F H3 H3 H 0 1 N N N 29.959 47.424 -3.211 5.086 4.330 1.503 H3 K4F 36 K4F H4 H4 H 0 1 N N N 27.897 46.140 -2.694 4.351 2.423 2.877 H4 K4F 37 K4F H5 H5 H 0 1 N N N 27.600 45.143 -0.386 3.973 0.226 1.832 H5 K4F 38 K4F H6 H6 H 0 1 N N N 30.192 45.405 2.114 4.135 -0.337 -1.846 H6 K4F 39 K4F H7 H7 H 0 1 N N N 27.358 48.126 2.899 6.015 -0.389 1.352 H7 K4F 40 K4F H8 H8 H 0 1 N N N 28.882 48.209 1.952 7.284 -1.408 0.632 H8 K4F 41 K4F H9 H9 H 0 1 N N N 27.391 47.548 1.199 6.867 0.154 -0.113 H9 K4F 42 K4F H10 H10 H 0 1 N N N 28.045 46.776 4.652 6.440 -1.092 -2.322 H10 K4F 43 K4F H11 H11 H 0 1 N N N 28.756 45.141 4.433 6.872 -2.608 -1.497 H11 K4F 44 K4F H12 H12 H 0 1 N N N 29.765 46.602 4.166 5.304 -2.462 -2.326 H12 K4F 45 K4F H13 H13 H 0 1 N N N 31.219 43.892 0.645 2.336 1.240 -1.135 H13 K4F 46 K4F H14 H14 H 0 1 N N N 32.612 41.856 0.337 0.040 2.112 -1.183 H14 K4F 47 K4F H15 H15 H 0 1 N N N 28.083 41.500 2.395 0.944 -2.356 0.721 H15 K4F 48 K4F H16 H16 H 0 1 N N N 29.473 39.466 2.091 -1.357 -1.495 0.678 H16 K4F 49 K4F H17 H17 H 0 1 N N N 33.295 40.203 0.025 -3.013 -0.705 0.643 H17 K4F 50 K4F H18 H18 H 0 1 N N N 32.993 36.627 0.957 -3.958 2.655 0.026 H18 K4F 51 K4F H19 H19 H 0 1 N N N 34.768 34.964 0.407 -6.265 3.481 -0.152 H19 K4F 52 K4F H20 H20 H 0 1 N N N 36.803 35.680 -0.839 -8.147 1.937 -0.164 H20 K4F 53 K4F H21 H21 H 0 1 N N N 38.105 37.422 -1.930 -9.004 -0.403 -0.073 H21 K4F 54 K4F H22 H22 H 0 1 N N N 38.326 39.814 -2.631 -8.484 -2.805 0.078 H22 K4F 55 K4F H23 H23 H 0 1 N N N 36.497 41.455 -2.071 -6.144 -3.545 0.246 H23 K4F 56 # 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 K4F C3 C4 DOUB Y N 1 K4F C3 C2 SING Y N 2 K4F C26 C27 DOUB Y N 3 K4F C26 C25 SING Y N 4 K4F C4 C5 SING Y N 5 K4F C27 N3 SING Y N 6 K4F C25 C24 DOUB Y N 7 K4F C2 C1 DOUB Y N 8 K4F N3 C23 DOUB Y N 9 K4F C24 C23 SING Y N 10 K4F C24 C22 SING Y N 11 K4F C23 C19 SING Y N 12 K4F C5 C6 DOUB Y N 13 K4F C22 C21 DOUB Y N 14 K4F C19 N2 SING N N 15 K4F C19 C20 DOUB Y N 16 K4F C1 C6 SING Y N 17 K4F C21 C20 SING Y N 18 K4F N2 C18 SING N N 19 K4F C6 C7 SING N N 20 K4F C14 C13 DOUB Y N 21 K4F C14 C17 SING Y N 22 K4F C13 C12 SING Y N 23 K4F C18 C17 SING N N 24 K4F C18 O3 DOUB N N 25 K4F C17 C16 DOUB Y N 26 K4F C12 N1 SING N N 27 K4F C12 C15 DOUB Y N 28 K4F C7 N1 SING N N 29 K4F C7 C8 SING N N 30 K4F C16 C15 SING Y N 31 K4F N1 C11 SING N N 32 K4F O2 C11 DOUB N N 33 K4F C11 O1 SING N N 34 K4F C9 C8 SING N N 35 K4F O1 C8 SING N N 36 K4F C8 C10 SING N N 37 K4F C1 H1 SING N N 38 K4F C2 H2 SING N N 39 K4F C3 H3 SING N N 40 K4F C4 H4 SING N N 41 K4F C5 H5 SING N N 42 K4F C7 H6 SING N N 43 K4F C9 H7 SING N N 44 K4F C9 H8 SING N N 45 K4F C9 H9 SING N N 46 K4F C10 H10 SING N N 47 K4F C10 H11 SING N N 48 K4F C10 H12 SING N N 49 K4F C13 H13 SING N N 50 K4F C14 H14 SING N N 51 K4F C15 H15 SING N N 52 K4F C16 H16 SING N N 53 K4F N2 H17 SING N N 54 K4F C20 H18 SING N N 55 K4F C21 H19 SING N N 56 K4F C22 H20 SING N N 57 K4F C25 H21 SING N N 58 K4F C26 H22 SING N N 59 K4F C27 H23 SING N N 60 # 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 K4F SMILES ACDLabs 12.01 "O=C(Nc2c1ncccc1ccc2)c5ccc(N4C(=O)OC(C)(C)C4c3ccccc3)cc5" K4F InChI InChI 1.03 "InChI=1S/C27H23N3O3/c1-27(2)24(19-8-4-3-5-9-19)30(26(32)33-27)21-15-13-20(14-16-21)25(31)29-22-12-6-10-18-11-7-17-28-23(18)22/h3-17,24H,1-2H3,(H,29,31)/t24-/m0/s1" K4F InChIKey InChI 1.03 LUYWAGVRXKSNLL-DEOSSOPVSA-N K4F SMILES_CANONICAL CACTVS 3.370 "CC1(C)OC(=O)N([C@H]1c2ccccc2)c3ccc(cc3)C(=O)Nc4cccc5cccnc45" K4F SMILES CACTVS 3.370 "CC1(C)OC(=O)N([CH]1c2ccccc2)c3ccc(cc3)C(=O)Nc4cccc5cccnc45" K4F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1([C@@H](N(C(=O)O1)c2ccc(cc2)C(=O)Nc3cccc4c3nccc4)c5ccccc5)C" K4F SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(N(C(=O)O1)c2ccc(cc2)C(=O)Nc3cccc4c3nccc4)c5ccccc5)C" # 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 K4F "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide" K4F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(4S)-5,5-dimethyl-2-oxidanylidene-4-phenyl-1,3-oxazolidin-3-yl]-N-quinolin-8-yl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K4F "Create component" 2013-04-25 RCSB K4F "Initial release" 2013-06-05 RCSB #