data_6QE
# 
_chem_comp.id                                    6QE 
_chem_comp.name                                  "~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 F2 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-03 
_chem_comp.pdbx_modified_date                    2016-12-02 
_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                        448.483 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6QE 
_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        5L7G 
_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 
6QE C1  C1  C 0 1 N N N -7.513  19.317 -12.911 -0.951 5.009  1.208  C1  6QE 1  
6QE C2  C2  C 0 1 Y N N -7.614  17.877 -13.178 -2.022 4.076  0.706  C2  6QE 2  
6QE O4  O1  O 0 1 Y N N -7.897  15.776 -12.781 -3.920 3.338  0.282  O4  6QE 3  
6QE C8  C3  C 0 1 Y N N -9.529  14.628 -16.328 -4.027 -1.160 -0.283 C8  6QE 4  
6QE C9  C4  C 0 1 Y N N -10.252 15.766 -16.628 -4.216 -1.393 -1.637 C9  6QE 5  
6QE C10 C5  C 0 1 Y N N -11.604 15.713 -16.896 -4.579 -2.651 -2.078 C10 6QE 6  
6QE C11 C6  C 0 1 Y N N -12.252 14.497 -16.858 -4.755 -3.680 -1.171 C11 6QE 7  
6QE C12 C7  C 0 1 Y N N -11.536 13.355 -16.559 -4.567 -3.453 0.182  C12 6QE 8  
6QE C14 C8  C 0 1 Y N N -10.179 13.398 -16.312 -4.202 -2.193 0.628  C14 6QE 9  
6QE C16 C9  C 0 1 Y N N -7.474  17.225 -14.428 -1.830 2.814  0.076  C16 6QE 10 
6QE C19 C10 C 0 1 Y N N -7.565  19.548 -17.315 0.958  0.291  0.106  C19 6QE 11 
6QE C20 C11 C 0 1 Y N N -6.528  19.078 -18.101 1.838  0.849  -0.804 C20 6QE 12 
6QE C21 C12 C 0 1 N N N -6.236  19.744 -19.402 3.137  0.153  -1.117 C21 6QE 13 
6QE C27 C13 C 0 1 N N N -9.333  16.322 -21.214 4.486  -1.741 2.060  C27 6QE 14 
6QE C30 C14 C 0 1 Y N N -5.794  17.980 -17.686 1.529  2.044  -1.429 C30 6QE 15 
6QE C31 C15 C 0 1 Y N N -6.087  17.362 -16.484 0.340  2.686  -1.146 C31 6QE 16 
6QE N3  N1  N 0 1 Y N N -7.867  17.031 -12.175 -3.308 4.260  0.767  N3  6QE 17 
6QE C5  C16 C 0 1 Y N N -7.666  15.895 -14.118 -3.101 2.383  -0.179 C5  6QE 18 
6QE C6  C17 C 0 1 N N N -7.697  14.607 -14.828 -3.501 1.090  -0.842 C6  6QE 19 
6QE O7  O2  O 0 1 N N N -8.153  14.800 -16.165 -3.664 0.076  0.151  O7  6QE 20 
6QE F13 F1  F 0 1 N N N -12.160 12.171 -16.529 -4.739 -4.459 1.066  F13 6QE 21 
6QE F15 F2  F 0 1 N N N -9.565  12.224 -16.045 -4.013 -1.972 1.947  F15 6QE 22 
6QE C17 C18 C 0 1 Y N N -7.148  17.822 -15.711 -0.549 2.128  -0.231 C17 6QE 23 
6QE C18 C19 C 0 1 Y N N -7.882  18.917 -16.131 -0.234 0.924  0.395  C18 6QE 24 
6QE N22 N2  N 0 1 N N N -7.480  19.977 -20.186 4.176  0.621  -0.195 N22 6QE 25 
6QE S23 S1  S 0 1 N N N -8.058  18.779 -21.276 5.596  -0.218 -0.054 S23 6QE 26 
6QE O24 O3  O 0 1 N N N -6.928  17.912 -21.540 6.036  -0.390 -1.394 O24 6QE 27 
6QE O25 O4  O 0 1 N N N -8.821  19.412 -22.332 6.359  0.538  0.876  O25 6QE 28 
6QE C26 C20 C 0 1 N N N -9.214  17.616 -20.508 5.112  -1.811 0.666  C26 6QE 29 
6QE C28 C21 C 0 1 N N N -9.090  17.452 -19.045 4.595  -2.890 -0.287 C28 6QE 30 
6QE C29 C22 C 0 1 N N N -10.183 18.314 -19.605 5.983  -3.027 0.343  C29 6QE 31 
6QE H1  H1  H 0 1 N N N -7.673  19.504 -11.839 -0.716 4.768  2.245  H1  6QE 32 
6QE H2  H2  H 0 1 N N N -6.514  19.674 -13.200 -0.055 4.895  0.598  H2  6QE 33 
6QE H3  H3  H 0 1 N N N -8.277  19.852 -13.494 -1.305 6.037  1.145  H3  6QE 34 
6QE H4  H4  H 0 1 N N N -9.747  16.720 -16.653 -4.080 -0.590 -2.347 H4  6QE 35 
6QE H5  H5  H 0 1 N N N -12.149 16.615 -17.133 -4.727 -2.831 -3.132 H5  6QE 36 
6QE H6  H6  H 0 1 N N N -13.311 14.438 -17.060 -5.040 -4.662 -1.519 H6  6QE 37 
6QE H7  H7  H 0 1 N N N -8.129  20.413 -17.630 1.202  -0.645 0.587  H7  6QE 38 
6QE H8  H8  H 0 1 N N N -5.559  19.104 -19.987 3.009  -0.924 -1.003 H8  6QE 39 
6QE H9  H9  H 0 1 N N N -5.750  20.711 -19.207 3.433  0.377  -2.141 H9  6QE 40 
6QE H10 H10 H 0 1 N N N -10.051 15.679 -20.684 3.612  -1.089 2.034  H10 6QE 41 
6QE H11 H11 H 0 1 N N N -9.686  16.496 -22.241 4.184  -2.741 2.374  H11 6QE 42 
6QE H12 H12 H 0 1 N N N -8.350  15.828 -21.242 5.214  -1.344 2.767  H12 6QE 43 
6QE H13 H13 H 0 1 N N N -4.990  17.605 -18.303 2.219  2.476  -2.138 H13 6QE 44 
6QE H14 H14 H 0 1 N N N -5.494  16.525 -16.147 0.100  3.619  -1.634 H14 6QE 45 
6QE H15 H15 H 0 1 N N N -8.379  13.919 -14.306 -4.441 1.232  -1.375 H15 6QE 46 
6QE H16 H16 H 0 1 N N N -6.685  14.176 -14.847 -2.726 0.788  -1.546 H16 6QE 47 
6QE H17 H17 H 0 1 N N N -8.704  19.278 -15.531 -0.922 0.486  1.102  H17 6QE 48 
6QE H18 H18 H 0 1 N N N -7.329  20.806 -20.724 4.031  1.422  0.332  H18 6QE 49 
6QE H19 H19 H 0 1 N N N -9.337  16.487 -18.578 3.809  -3.550 0.078  H19 6QE 50 
6QE H20 H20 H 0 1 N N N -8.247  17.913 -18.510 4.546  -2.642 -1.348 H20 6QE 51 
6QE H21 H21 H 0 1 N N N -10.140 19.407 -19.487 6.847  -2.869 -0.303 H21 6QE 52 
6QE H22 H22 H 0 1 N N N -11.230 17.981 -19.555 6.110  -3.777 1.124  H22 6QE 53 
# 
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 
6QE O25 S23 DOUB N N 1  
6QE O24 S23 DOUB N N 2  
6QE S23 C26 SING N N 3  
6QE S23 N22 SING N N 4  
6QE C27 C26 SING N N 5  
6QE C26 C29 SING N N 6  
6QE C26 C28 SING N N 7  
6QE N22 C21 SING N N 8  
6QE C29 C28 SING N N 9  
6QE C21 C20 SING N N 10 
6QE C20 C30 DOUB Y N 11 
6QE C20 C19 SING Y N 12 
6QE C30 C31 SING Y N 13 
6QE C19 C18 DOUB Y N 14 
6QE C10 C11 DOUB Y N 15 
6QE C10 C9  SING Y N 16 
6QE C11 C12 SING Y N 17 
6QE C9  C8  DOUB Y N 18 
6QE C12 F13 SING N N 19 
6QE C12 C14 DOUB Y N 20 
6QE C31 C17 DOUB Y N 21 
6QE C8  C14 SING Y N 22 
6QE C8  O7  SING N N 23 
6QE C14 F15 SING N N 24 
6QE O7  C6  SING N N 25 
6QE C18 C17 SING Y N 26 
6QE C17 C16 SING N N 27 
6QE C6  C5  SING N N 28 
6QE C16 C5  DOUB Y N 29 
6QE C16 C2  SING Y N 30 
6QE C5  O4  SING Y N 31 
6QE C2  C1  SING N N 32 
6QE C2  N3  DOUB Y N 33 
6QE O4  N3  SING Y N 34 
6QE C1  H1  SING N N 35 
6QE C1  H2  SING N N 36 
6QE C1  H3  SING N N 37 
6QE C9  H4  SING N N 38 
6QE C10 H5  SING N N 39 
6QE C11 H6  SING N N 40 
6QE C19 H7  SING N N 41 
6QE C21 H8  SING N N 42 
6QE C21 H9  SING N N 43 
6QE C27 H10 SING N N 44 
6QE C27 H11 SING N N 45 
6QE C27 H12 SING N N 46 
6QE C30 H13 SING N N 47 
6QE C31 H14 SING N N 48 
6QE C6  H15 SING N N 49 
6QE C6  H16 SING N N 50 
6QE C18 H17 SING N N 51 
6QE N22 H18 SING N N 52 
6QE C28 H19 SING N N 53 
6QE C28 H20 SING N N 54 
6QE C29 H21 SING N N 55 
6QE C29 H22 SING N N 56 
# 
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 
6QE InChI            InChI                1.03  "InChI=1S/C22H22F2N2O4S/c1-14-20(19(30-26-14)13-29-18-5-3-4-17(23)21(18)24)16-8-6-15(7-9-16)12-25-31(27,28)22(2)10-11-22/h3-9,25H,10-13H2,1-2H3" 
6QE InChIKey         InChI                1.03  NZZCTDUINJLZLM-UHFFFAOYSA-N                                                                                                                      
6QE SMILES_CANONICAL CACTVS               3.385 "Cc1noc(COc2cccc(F)c2F)c1c3ccc(CN[S](=O)(=O)C4(C)CC4)cc3"                                                                                        
6QE SMILES           CACTVS               3.385 "Cc1noc(COc2cccc(F)c2F)c1c3ccc(CN[S](=O)(=O)C4(C)CC4)cc3"                                                                                        
6QE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(c(on1)COc2cccc(c2F)F)c3ccc(cc3)CNS(=O)(=O)C4(CC4)C"                                                                                        
6QE SMILES           "OpenEye OEToolkits" 2.0.5 "Cc1c(c(on1)COc2cccc(c2F)F)c3ccc(cc3)CNS(=O)(=O)C4(CC4)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 
6QE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6QE "Create component" 2016-06-03 EBI  
6QE "Initial release"  2016-12-07 RCSB 
# 
