data_ETY
# 
_chem_comp.id                                    ETY 
_chem_comp.name                                  4-ethylphenol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-24 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        122.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ETY 
_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        2RA6 
_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 
ETY C8  C8  C 0 1 N N N 39.033 29.938 82.950 -3.179 -0.002 0.815  C8  ETY 1  
ETY C7  C7  C 0 1 N N N 39.641 31.069 83.785 -2.463 0.002  -0.537 C7  ETY 2  
ETY CG  CG  C 0 1 Y N N 41.141 31.009 83.886 -0.972 0.001  -0.315 CG  ETY 3  
ETY C3  C3  C 0 1 Y N N 41.963 31.584 82.884 -0.290 -1.197 -0.218 C3  ETY 4  
ETY C2  C2  C 0 1 Y N N 43.372 31.532 82.976 1.077  -1.201 -0.014 C2  ETY 5  
ETY C5  C5  C 0 1 Y N N 41.769 30.372 84.993 -0.289 1.199  -0.215 C5  ETY 6  
ETY C6  C6  C 0 1 Y N N 43.177 30.315 85.093 1.078  1.201  -0.013 C6  ETY 7  
ETY C1  C1  C 0 1 Y N N 43.971 30.896 84.082 1.764  -0.000 0.091  C1  ETY 8  
ETY O1  O1  O 0 1 N N N 45.337 30.843 84.182 3.109  -0.001 0.291  O1  ETY 9  
ETY H81 1H8 H 0 1 N N N 38.887 30.283 81.916 -2.895 0.886  1.380  H81 ETY 10 
ETY H82 2H8 H 0 1 N N N 39.712 29.073 82.956 -4.258 -0.002 0.655  H82 ETY 11 
ETY H83 3H8 H 0 1 N N N 38.063 29.646 83.379 -2.896 -0.894 1.374  H83 ETY 12 
ETY H71 1H7 H 0 1 N N N 39.369 32.025 83.314 -2.747 -0.886 -1.101 H71 ETY 13 
ETY H72 2H7 H 0 1 N N N 39.244 30.967 84.806 -2.747 0.894  -1.095 H72 ETY 14 
ETY H3  H3  H 0 1 N N N 41.504 32.070 82.036 -0.825 -2.132 -0.300 H3  ETY 15 
ETY H2  H2  H 0 1 N N N 43.985 31.976 82.205 1.609  -2.137 0.062  H2  ETY 16 
ETY H5  H5  H 0 1 N N N 41.161 29.926 85.767 -0.823 2.134  -0.296 H5  ETY 17 
ETY H6  H6  H 0 1 N N N 43.643 29.830 85.938 1.612  2.136  0.065  H6  ETY 18 
ETY HO1 HO1 H 0 1 N N N 45.718 30.831 83.312 3.627  0.001  -0.525 HO1 ETY 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 
ETY C8 C7  SING N N 1  
ETY C7 CG  SING N N 2  
ETY CG C3  DOUB N N 3  
ETY CG C5  SING N N 4  
ETY C3 C2  SING N N 5  
ETY C2 C1  DOUB N N 6  
ETY C5 C6  DOUB N N 7  
ETY C6 C1  SING Y N 8  
ETY C1 O1  SING Y N 9  
ETY C8 H81 SING Y N 10 
ETY C8 H82 SING N N 11 
ETY C8 H83 SING Y N 12 
ETY C7 H71 SING N N 13 
ETY C7 H72 SING Y N 14 
ETY C3 H3  SING N N 15 
ETY C2 H2  SING Y N 16 
ETY C5 H5  SING N N 17 
ETY C6 H6  SING N N 18 
ETY O1 HO1 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 
ETY SMILES           ACDLabs              10.04 Oc1ccc(cc1)CC                                       
ETY InChI            InChI                1.02b InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 
ETY InChIKey         InChI                1.02b HXDOZKJGKXYMEW-UHFFFAOYAF                           
ETY SMILES_CANONICAL CACTVS               3.341 CCc1ccc(O)cc1                                       
ETY SMILES           CACTVS               3.341 CCc1ccc(O)cc1                                       
ETY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1ccc(cc1)O                                       
ETY SMILES           "OpenEye OEToolkits" 1.5.0 CCc1ccc(cc1)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 
ETY "SYSTEMATIC NAME" ACDLabs              10.04 4-ethylphenol 
ETY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-ethylphenol 
# 
