data_1Q1
# 
_chem_comp.id                                    1Q1 
_chem_comp.name                                  "1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 F N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-23 
_chem_comp.pdbx_modified_date                    2014-09-19 
_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                        237.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1Q1 
_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        4K9G 
_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 
1Q1 O1  O1  O 0 1 N N N 34.531 -30.558 31.351 -5.416 0.779  -0.092 O1  KF 1  
1Q1 C1  C1  C 0 1 Y N N 34.196 -29.772 30.295 -4.073 0.576  -0.058 C1  KF 2  
1Q1 C2  C2  C 0 1 Y N N 33.238 -28.781 30.454 -3.568 -0.715 0.057  C2  KF 3  
1Q1 F2  F2  F 0 1 N N N 32.703 -28.527 31.664 -4.414 -1.766 0.135  F2  KF 4  
1Q1 C3  C3  C 0 1 Y N N 32.857 -28.014 29.363 -2.205 -0.924 0.091  C3  KF 5  
1Q1 C4  C4  C 0 1 Y N N 33.443 -28.237 28.123 -1.332 0.164  0.010  C4  KF 6  
1Q1 C5  C5  C 0 1 Y N N 34.407 -29.224 27.958 -1.844 1.458  -0.105 C5  KF 7  
1Q1 C6  C6  C 0 1 Y N N 34.782 -29.993 29.055 -3.207 1.658  -0.144 C6  KF 8  
1Q1 C7  C7  C 0 1 N N N 33.055 -27.390 27.093 0.126  -0.054 0.047  C7  KF 9  
1Q1 N8  N8  N 0 1 N N N 31.861 -26.798 27.025 0.719  -1.197 0.151  N8  KF 10 
1Q1 O9  O9  O 0 1 N N N 31.772 -25.948 25.900 2.128  -1.086 0.167  O9  KF 11 
1Q1 C10 C10 C 0 1 N N S 33.120 -25.734 25.472 2.469  0.217  -0.349 C10 KF 12 
1Q1 C11 C11 C 0 1 N N N 33.827 -27.042 25.820 1.189  1.026  -0.037 C11 KF 13 
1Q1 C12 C12 C 0 1 N N N 33.193 -25.434 23.974 3.678  0.803  0.382  C12 KF 14 
1Q1 C13 C13 C 0 1 N N N 32.435 -24.140 23.675 4.924  0.068  -0.039 C13 KF 15 
1Q1 O13 O13 O 0 1 N N N 31.332 -23.940 24.185 4.853  -0.832 -0.842 O13 KF 16 
1Q1 C14 C14 C 0 1 N N N 33.063 -23.094 22.752 6.260  0.456  0.540  C14 KF 17 
1Q1 H1  H1  H 0 1 N N N 34.047 -30.280 32.120 -5.816 0.911  0.778  H1  KF 18 
1Q1 H2  H2  H 0 1 N N N 32.107 -27.245 29.477 -1.813 -1.926 0.181  H2  KF 19 
1Q1 H3  H3  H 0 1 N N N 34.859 -29.392 26.992 -1.172 2.302  -0.168 H3  KF 20 
1Q1 H4  H4  H 0 1 N N N 35.530 -30.764 28.942 -3.603 2.659  -0.234 H4  KF 21 
1Q1 H5  H5  H 0 1 N N N 33.582 -24.908 26.033 2.649  0.170  -1.423 H5  KF 22 
1Q1 H6  H6  H 0 1 N N N 33.698 -27.803 25.037 0.970  1.729  -0.841 H6  KF 23 
1Q1 H7  H7  H 0 1 N N N 34.900 -26.894 26.014 1.282  1.544  0.917  H7  KF 24 
1Q1 H8  H8  H 0 1 N N N 32.739 -26.263 23.412 3.777  1.859  0.132  H8  KF 25 
1Q1 H9  H9  H 0 1 N N N 34.245 -25.320 23.674 3.540  0.696  1.458  H9  KF 26 
1Q1 H10 H10 H 0 1 N N N 32.387 -22.231 22.661 6.445  -0.122 1.446  H10 KF 27 
1Q1 H11 H11 H 0 1 N N N 34.024 -22.764 23.173 7.045  0.252  -0.188 H11 KF 28 
1Q1 H12 H12 H 0 1 N N N 33.230 -23.535 21.758 6.257  1.519  0.782  H12 KF 29 
# 
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 
1Q1 C14 C13 SING N N 1  
1Q1 C13 C12 SING N N 2  
1Q1 C13 O13 DOUB N N 3  
1Q1 C12 C10 SING N N 4  
1Q1 C10 C11 SING N N 5  
1Q1 C10 O9  SING N N 6  
1Q1 C11 C7  SING N N 7  
1Q1 O9  N8  SING N N 8  
1Q1 N8  C7  DOUB N N 9  
1Q1 C7  C4  SING N N 10 
1Q1 C5  C4  DOUB Y N 11 
1Q1 C5  C6  SING Y N 12 
1Q1 C4  C3  SING Y N 13 
1Q1 C6  C1  DOUB Y N 14 
1Q1 C3  C2  DOUB Y N 15 
1Q1 C1  C2  SING Y N 16 
1Q1 C1  O1  SING N N 17 
1Q1 C2  F2  SING N N 18 
1Q1 O1  H1  SING N N 19 
1Q1 C3  H2  SING N N 20 
1Q1 C5  H3  SING N N 21 
1Q1 C6  H4  SING N N 22 
1Q1 C10 H5  SING N N 23 
1Q1 C11 H6  SING N N 24 
1Q1 C11 H7  SING N N 25 
1Q1 C12 H8  SING N N 26 
1Q1 C12 H9  SING N N 27 
1Q1 C14 H10 SING N N 28 
1Q1 C14 H11 SING N N 29 
1Q1 C14 H12 SING N N 30 
# 
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 
1Q1 SMILES           ACDLabs              12.01 "Fc1c(O)ccc(c1)C2=NOC(C2)CC(=O)C"                                                                     
1Q1 InChI            InChI                1.03  "InChI=1S/C12H12FNO3/c1-7(15)4-9-6-11(14-17-9)8-2-3-12(16)10(13)5-8/h2-3,5,9,16H,4,6H2,1H3/t9-/m1/s1" 
1Q1 InChIKey         InChI                1.03  LDIXQWIEGSUIMD-SECBINFHSA-N                                                                           
1Q1 SMILES_CANONICAL CACTVS               3.370 "CC(=O)C[C@@H]1CC(=NO1)c2ccc(O)c(F)c2"                                                                
1Q1 SMILES           CACTVS               3.370 "CC(=O)C[CH]1CC(=NO1)c2ccc(O)c(F)c2"                                                                  
1Q1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)C[C@@H]1CC(=NO1)c2ccc(c(c2)F)O"                                                                
1Q1 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)CC1CC(=NO1)c2ccc(c(c2)F)O"                                                                     
# 
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 
1Q1 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one"      
1Q1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(5S)-3-(3-fluoranyl-4-oxidanyl-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-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 
1Q1 "Create component" 2013-04-23 RCSB 
1Q1 "Initial release"  2014-09-24 RCSB 
# 
