data_PYL
# 
_chem_comp.id                                    PYL 
_chem_comp.name                                  PHENYLETHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                         N2B 
_chem_comp.formula_weight                        106.165 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PYL 
_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        1B07 
_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 
PYL CB   CB   C 0 1 N N N 7.897  29.750 9.573  0.001  0.592  1.961  CB   PYL 1  
PYL CX   CX   C 0 1 N N N 7.580  29.245 8.154  -0.001 -0.725 2.740  CX   PYL 2  
PYL CG   CG   C 0 1 Y N N 9.130  30.594 9.737  0.000  0.302  0.483  CG   PYL 3  
PYL CD1  CD1  C 0 1 Y N N 9.259  31.569 8.749  -1.196 0.171  -0.195 CD1  PYL 4  
PYL CD2  CD2  C 0 1 Y N N 10.077 30.484 10.756 1.197  0.172  -0.196 CD2  PYL 5  
PYL CE1  CE1  C 0 1 Y N N 10.314 32.484 8.708  -1.197 -0.095 -1.551 CE1  PYL 6  
PYL CE2  CE2  C 0 1 Y N N 11.140 31.373 10.750 1.196  -0.097 -1.552 CE2  PYL 7  
PYL CZ   CZ   C 0 1 Y N N 11.234 32.336 9.750  -0.000 -0.229 -2.229 CZ   PYL 8  
PYL HCB1 1HCB H 0 0 N N N 7.014  30.297 9.978  -0.887 1.167  2.219  HCB1 PYL 9  
PYL HCB2 2HCB H 0 0 N N N 7.942  28.884 10.274 0.892  1.164  2.219  HCB2 PYL 10 
PYL HCX1 1HCX H 0 0 N N N 6.665  28.619 8.032  -0.000 -0.515 3.809  HCX1 PYL 11 
PYL HCX2 2HCX H 0 0 N N N 7.534  30.110 7.452  -0.891 -1.297 2.482  HCX2 PYL 12 
PYL HCX3 3HCX H 0 0 N N N 8.462  28.697 7.748  0.888  -1.300 2.482  HCX3 PYL 13 
PYL HCD1 1HCD H 0 0 N N N 8.488  31.618 7.961  -2.132 0.276  0.335  HCD1 PYL 14 
PYL HCD2 2HCD H 0 0 N N N 9.987  29.716 11.543 2.132  0.275  0.333  HCD2 PYL 15 
PYL HCE1 1HCE H 0 0 N N N 10.411 33.253 7.923  -2.132 -0.198 -2.081 HCE1 PYL 16 
PYL HCE2 2HCE H 0 0 N N N 11.908 31.314 11.538 2.132  -0.203 -2.081 HCE2 PYL 17 
PYL HCZ1 1HCZ H 0 0 N N N 12.093 33.026 9.785  -0.001 -0.438 -3.289 HCZ1 PYL 18 
# 
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 
PYL CB  CX   SING N N 1  
PYL CB  CG   SING N N 2  
PYL CB  HCB1 SING N N 3  
PYL CB  HCB2 SING N N 4  
PYL CX  HCX1 SING N N 5  
PYL CX  HCX2 SING N N 6  
PYL CX  HCX3 SING N N 7  
PYL CG  CD1  DOUB Y N 8  
PYL CG  CD2  SING Y N 9  
PYL CD1 CE1  SING Y N 10 
PYL CD1 HCD1 SING N N 11 
PYL CD2 CE2  DOUB Y N 12 
PYL CD2 HCD2 SING N N 13 
PYL CE1 CZ   DOUB Y N 14 
PYL CE1 HCE1 SING N N 15 
PYL CE2 CZ   SING Y N 16 
PYL CE2 HCE2 SING N N 17 
PYL CZ  HCZ1 SING N N 18 
# 
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 
PYL SMILES           ACDLabs              10.04 c1ccccc1CC                                     
PYL InChI            InChI                1.02b InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 
PYL InChIKey         InChI                1.02b YNQLUTRBYVCPMQ-UHFFFAOYAM                      
PYL SMILES_CANONICAL CACTVS               3.341 CCc1ccccc1                                     
PYL SMILES           CACTVS               3.341 CCc1ccccc1                                     
PYL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1ccccc1                                     
PYL SMILES           "OpenEye OEToolkits" 1.5.0 CCc1ccccc1                                     
# 
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 
PYL "SYSTEMATIC NAME" ACDLabs              10.04 ethylbenzene 
PYL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethylbenzene 
# 
