data_PTF
# 
_chem_comp.id                                    PTF 
_chem_comp.name                                  [(METHYLSULFANYL)METHYL]BENZENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-24 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        138.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PTF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RHQ 
_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 
PTF C1  C1  C 0 1 N N N 48.548 25.253 90.375 -0.000 -0.172 3.709  C1  PTF 1  
PTF S2  S2  S 0 1 N N N 47.227 24.150 89.879 0.001  0.614  2.074  S2  PTF 2  
PTF C3  C3  C 0 1 N N N 47.860 23.520 88.346 -0.001 -0.859 1.016  C3  PTF 3  
PTF C4  C4  C 0 1 Y N N 46.768 23.142 87.386 -0.000 -0.437 -0.430 C4  PTF 4  
PTF C5  C5  C 0 1 Y N N 47.081 22.575 86.154 -1.197 -0.247 -1.095 C5  PTF 5  
PTF C6  C6  C 0 1 Y N N 46.076 22.182 85.264 -1.196 0.142  -2.422 C6  PTF 6  
PTF C7  C7  C 0 1 Y N N 44.741 22.364 85.614 0.000  0.334  -3.085 C7  PTF 7  
PTF C8  C8  C 0 1 Y N N 44.422 22.932 86.837 1.197  0.139  -2.421 C8  PTF 8  
PTF C9  C9  C 0 1 Y N N 45.425 23.320 87.716 1.196  -0.247 -1.094 C9  PTF 9  
PTF H11 1H1 H 0 1 N N N 48.833 26.025 89.623 0.001  0.596  4.482  H11 PTF 10 
PTF H12 2H1 H 0 1 N N N 48.150 25.649 91.338 -0.891 -0.791 3.813  H12 PTF 11 
PTF H13 3H1 H 0 1 N N N 49.561 24.790 90.431 0.888  -0.794 3.814  H13 PTF 12 
PTF H31 1H3 H 0 1 N N N 48.556 22.666 88.520 0.886  -1.455 1.221  H31 PTF 13 
PTF H32 2H3 H 0 1 N N N 48.573 24.240 87.880 -0.893 -1.452 1.221  H32 PTF 14 
PTF H5  H5  H 0 1 N N N 48.140 22.435 85.879 -2.133 -0.397 -0.577 H5  PTF 15 
PTF H6  H6  H 0 1 N N N 46.335 21.731 84.291 -2.131 0.295  -2.940 H6  PTF 16 
PTF H7  H7  H 0 1 N N N 43.937 22.059 84.923 0.001  0.636  -4.122 H7  PTF 17 
PTF H8  H8  H 0 1 N N N 43.364 23.076 87.112 2.133  0.288  -2.939 H8  PTF 18 
PTF H9  H9  H 0 1 N N N 45.153 23.773 88.684 2.131  -0.399 -0.575 H9  PTF 19 
# 
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 
PTF C1 S2  SING N N 1  
PTF C1 H11 SING N N 2  
PTF C1 H12 SING N N 3  
PTF C1 H13 SING N N 4  
PTF S2 C3  SING N N 5  
PTF C3 C4  SING N N 6  
PTF C3 H31 SING N N 7  
PTF C3 H32 SING N N 8  
PTF C4 C5  DOUB Y N 9  
PTF C4 C9  SING Y N 10 
PTF C5 C6  SING Y N 11 
PTF C5 H5  SING N N 12 
PTF C6 C7  DOUB Y N 13 
PTF C6 H6  SING N N 14 
PTF C7 C8  SING Y N 15 
PTF C7 H7  SING N N 16 
PTF C8 C9  DOUB Y N 17 
PTF C8 H8  SING N N 18 
PTF C9 H9  SING N N 19 
# 
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 
PTF SMILES           ACDLabs              10.04 "benzyl methyl sulfide"                           
PTF InChI            InChI                1.02b InChI=1/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 
PTF InChIKey         InChI                1.02b OFQPKKGMNWASPN-UHFFFAOYAM                         
PTF SMILES_CANONICAL CACTVS               3.341 CSCc1ccccc1                                       
PTF SMILES           CACTVS               3.341 CSCc1ccccc1                                       
PTF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSCc1ccccc1                                       
PTF SMILES           "OpenEye OEToolkits" 1.5.0 CSCc1ccccc1                                       
# 
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 
PTF "SYSTEMATIC NAME" ACDLabs              10.04 [(methylsulfanyl)methyl]benzene 
PTF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 methylsulfanylmethylbenzene     
# 
