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 
# 
