data_FPR
# 
_chem_comp.id                                    FPR 
_chem_comp.name                                  PROPYLBENZENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-19 
_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                        120.192 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FPR 
_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        1RHK 
_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 
FPR C1  C1  C 0 1 N N N 36.374 91.590 17.379 0.000  0.224  3.746  C1  FPR 1  
FPR C2  C2  C 0 1 N N N 36.152 90.464 16.410 0.000  0.582  2.259  C2  FPR 2  
FPR C3  C3  C 0 1 N N N 36.600 89.134 16.994 -0.001 -0.701 1.425  C3  FPR 3  
FPR C4  C4  C 0 1 Y N N 36.603 87.989 16.012 -0.000 -0.348 -0.039 C4  FPR 4  
FPR C5  C5  C 0 1 Y N N 37.455 86.909 16.196 -1.197 -0.190 -0.712 C5  FPR 5  
FPR C6  C6  C 0 1 Y N N 37.485 85.863 15.285 -1.196 0.137  -2.055 C6  FPR 6  
FPR C7  C7  C 0 1 Y N N 36.653 85.890 14.174 0.000  0.298  -2.727 C7  FPR 7  
FPR C8  C8  C 0 1 Y N N 35.793 86.964 13.983 1.197  0.134  -2.055 C8  FPR 8  
FPR C9  C9  C 0 1 Y N N 35.772 88.002 14.898 1.196  -0.188 -0.711 C9  FPR 9  
FPR H11 1H1 H 0 1 N N N 37.434 91.631 17.722 0.001  1.138  4.340  H11 FPR 10 
FPR H12 2H1 H 0 1 N N N 36.045 92.566 16.951 -0.890 -0.359 3.979  H12 FPR 11 
FPR H13 3H1 H 0 1 N N N 35.883 91.388 18.360 0.889  -0.362 3.979  H13 FPR 12 
FPR H21 1H2 H 0 1 N N N 36.643 90.666 15.429 -0.888 1.168  2.026  H21 FPR 13 
FPR H22 2H2 H 0 1 N N N 35.092 90.423 16.067 0.891  1.165  2.026  H22 FPR 14 
FPR H31 1H3 H 0 1 N N N 35.986 88.877 17.889 0.887  -1.287 1.659  H31 FPR 15 
FPR H32 2H3 H 0 1 N N N 37.602 89.238 17.472 -0.892 -1.284 1.658  H32 FPR 16 
FPR H5  H5  H 0 1 N N N 38.117 86.882 17.078 -2.133 -0.315 -0.187 H5  FPR 17 
FPR H6  H6  H 0 1 N N N 38.169 85.012 15.444 -2.131 0.265  -2.580 H6  FPR 18 
FPR H7  H7  H 0 1 N N N 36.675 85.062 13.446 0.001  0.551  -3.777 H7  FPR 19 
FPR H8  H8  H 0 1 N N N 35.127 86.993 13.105 2.133  0.260  -2.580 H8  FPR 20 
FPR H9  H9  H 0 1 N N N 35.085 88.850 14.738 2.131  -0.316 -0.186 H9  FPR 21 
# 
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 
FPR C1 C2  SING N N 1  
FPR C1 H11 SING N N 2  
FPR C1 H12 SING N N 3  
FPR C1 H13 SING N N 4  
FPR C2 C3  SING N N 5  
FPR C2 H21 SING N N 6  
FPR C2 H22 SING N N 7  
FPR C3 C4  SING N N 8  
FPR C3 H31 SING N N 9  
FPR C3 H32 SING N N 10 
FPR C4 C5  DOUB Y N 11 
FPR C4 C9  SING Y N 12 
FPR C5 C6  SING Y N 13 
FPR C5 H5  SING N N 14 
FPR C6 C7  DOUB Y N 15 
FPR C6 H6  SING N N 16 
FPR C7 C8  SING Y N 17 
FPR C7 H7  SING N N 18 
FPR C8 C9  DOUB Y N 19 
FPR C8 H8  SING N N 20 
FPR C9 H9  SING N N 21 
# 
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 
FPR SMILES           ACDLabs              10.04 c1ccccc1CCC                                            
FPR InChI            InChI                1.02b InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 
FPR InChIKey         InChI                1.02b ODLMAHJVESYWTB-UHFFFAOYAK                              
FPR SMILES_CANONICAL CACTVS               3.341 CCCc1ccccc1                                            
FPR SMILES           CACTVS               3.341 CCCc1ccccc1                                            
FPR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCc1ccccc1                                            
FPR SMILES           "OpenEye OEToolkits" 1.5.0 CCCc1ccccc1                                            
# 
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 
FPR "SYSTEMATIC NAME" ACDLabs              10.04 propylbenzene 
FPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propylbenzene 
# 
