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 
# 
