data_HZH
# 
_chem_comp.id                                    HZH 
_chem_comp.name                                  1,1,1-trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 F3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-phenethylthio-1,1,1-trifluoropropan-2-one, PETFP" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-11 
_chem_comp.pdbx_modified_date                    2008-11-14 
_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                        248.265 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HZH 
_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        3DEA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
HZH F2  F2  F 0 1 N N N 10.512 24.129 31.882 4.953  -0.273 1.142  F2  HZH 1  
HZH C11 C11 C 0 1 N N N 10.064 25.158 31.195 4.188  -0.528 -0.001 C11 HZH 2  
HZH F1  F1  F 0 1 N N N 10.823 25.141 30.112 4.953  -0.269 -1.143 F1  HZH 3  
HZH F3  F3  F 0 1 N N N 10.174 26.296 31.893 3.786  -1.868 -0.004 F3  HZH 4  
HZH C10 C10 C 0 1 N N N 8.592  24.956 30.781 2.971  0.362  0.001  C10 HZH 5  
HZH O1  O1  O 0 1 N N N 8.265  25.857 29.711 3.101  1.562  0.003  O1  HZH 6  
HZH C9  C9  C 0 1 N N N 7.552  25.089 31.900 1.593  -0.247 -0.001 C9  HZH 7  
HZH S   S   S 0 1 N N N 7.526  23.719 33.021 0.349  1.073  0.002  S   HZH 8  
HZH C8  C8  C 0 1 N N N 8.307  24.576 34.371 -1.218 0.158  0.000  C8  HZH 9  
HZH C7  C7  C 0 1 N N N 7.528  24.696 35.687 -2.386 1.146  0.002  C7  HZH 10 
HZH C6  C6  C 0 1 Y N N 8.202  23.878 36.793 -3.687 0.386  0.001  C6  HZH 11 
HZH C4  C4  C 0 1 Y N N 9.370  23.128 36.561 -4.284 0.035  1.197  C4  HZH 12 
HZH C2  C2  C 0 1 Y N N 9.958  22.368 37.591 -5.477 -0.663 1.196  C2  HZH 13 
HZH C1  C1  C 0 1 Y N N 9.393  22.338 38.876 -6.074 -1.009 -0.002 C1  HZH 14 
HZH C3  C3  C 0 1 Y N N 8.226  23.077 39.124 -5.478 -0.657 -1.198 C3  HZH 15 
HZH C5  C5  C 0 1 Y N N 7.640  23.837 38.086 -4.286 0.044  -1.197 C5  HZH 16 
HZH H9  H9  H 0 1 N N N 7.786  25.996 32.476 1.468  -0.862 -0.892 H9  HZH 17 
HZH H9A H9A H 0 1 N N N 6.564  25.130 31.418 1.468  -0.866 0.888  H9A HZH 18 
HZH H8  H8  H 0 1 N N N 9.235  24.031 34.599 -1.272 -0.468 -0.891 H8  HZH 19 
HZH H8A H8A H 0 1 N N N 8.426  25.611 34.018 -1.272 -0.471 0.889  H8A HZH 20 
HZH H7  H7  H 0 1 N N N 7.497  25.753 35.991 -2.331 1.771  0.893  H7  HZH 21 
HZH H7A H7A H 0 1 N N N 6.510  24.310 35.532 -2.331 1.775  -0.887 H7A HZH 22 
HZH H4  H4  H 0 1 N N N 9.822  23.135 35.580 -3.817 0.305  2.133  H4  HZH 23 
HZH H2  H2  H 0 1 N N N 10.855 21.801 37.390 -5.943 -0.937 2.131  H2  HZH 24 
HZH H1  H1  H 0 1 N N N 9.850  21.755 39.662 -7.006 -1.554 -0.003 H1  HZH 25 
HZH H3  H3  H 0 1 N N N 7.776  23.065 40.106 -5.944 -0.928 -2.134 H3  HZH 26 
HZH H5  H5  H 0 1 N N N 6.741  24.400 38.288 -3.823 0.322  -2.132 H5  HZH 27 
# 
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 
HZH F2  C11 SING N N 1  
HZH C11 F1  SING N N 2  
HZH C11 F3  SING N N 3  
HZH C11 C10 SING N N 4  
HZH C10 O1  DOUB N N 5  
HZH C10 C9  SING N N 6  
HZH C9  S   SING N N 7  
HZH S   C8  SING N N 8  
HZH C8  C7  SING N N 9  
HZH C7  C6  SING N N 10 
HZH C6  C4  DOUB N N 11 
HZH C6  C5  SING N N 12 
HZH C4  C2  SING N N 13 
HZH C2  C1  DOUB N N 14 
HZH C1  C3  SING N N 15 
HZH C3  C5  DOUB N N 16 
HZH C9  H9  SING Y N 17 
HZH C9  H9A SING Y N 18 
HZH C8  H8  SING Y N 19 
HZH C8  H8A SING N N 20 
HZH C7  H7  SING Y N 21 
HZH C7  H7A SING N N 22 
HZH C4  H4  SING Y N 23 
HZH C2  H2  SING N N 24 
HZH C1  H1  SING Y N 25 
HZH C3  H3  SING N N 26 
HZH C5  H5  SING N N 27 
# 
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 
HZH SMILES           ACDLabs              10.04 FC(F)(F)C(=O)CSCCc1ccccc1                                                
HZH InChI            InChI                1.02b InChI=1/C11H11F3OS/c12-11(13,14)10(15)8-16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2 
HZH InChIKey         InChI                1.02b UJAGOKUXPHIFEB-UHFFFAOYAL                                                
HZH SMILES_CANONICAL CACTVS               3.341 FC(F)(F)C(=O)CSCCc1ccccc1                                                
HZH SMILES           CACTVS               3.341 FC(F)(F)C(=O)CSCCc1ccccc1                                                
HZH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCSCC(=O)C(F)(F)F                                              
HZH SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCSCC(=O)C(F)(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 
HZH "SYSTEMATIC NAME" ACDLabs              10.04 1,1,1-trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one 
HZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,1,1-trifluoro-3-phenethylsulfanyl-propan-2-one        
# 
