data_EUG
# 
_chem_comp.id                                    EUG 
_chem_comp.name                                  2-METHOXY-4-VINYL-PHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 O2" 
_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                         ? 
_chem_comp.formula_weight                        150.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EUG 
_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        1QLU 
_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 
EUG C1  C1  C 0 1 Y N N 92.728 24.500 41.433 0.180  0.000  -1.363 C1  EUG 1  
EUG C2  C2  C 0 1 Y N N 93.319 25.044 42.582 0.921  -0.000 -0.181 C2  EUG 2  
EUG C3  C3  C 0 1 Y N N 92.669 26.058 43.305 0.270  0.009  1.038  C3  EUG 3  
EUG C4  C4  C 0 1 Y N N 91.452 26.560 42.858 -1.121 0.014  1.085  C4  EUG 4  
EUG C5  C5  C 0 1 Y N N 90.850 26.033 41.720 -1.857 0.020  -0.089 C5  EUG 5  
EUG C6  C6  C 0 1 Y N N 91.495 25.013 41.022 -1.214 0.010  -1.310 C6  EUG 6  
EUG C7  C7  C 0 1 N N N 93.379 23.403 40.714 0.870  -0.011 -2.670 C7  EUG 7  
EUG C8  C8  C 0 1 N N N 92.697 22.688 39.859 0.165  -0.011 -3.793 C8  EUG 8  
EUG C9  C9  C 0 1 N N N 92.932 26.355 45.750 2.369  -0.001 1.820  C9  EUG 9  
EUG O3  O3  O 0 1 N N N 93.227 26.607 44.425 0.990  0.009  2.193  O3  EUG 10 
EUG O4  O4  O 0 1 N N N 90.840 27.568 43.552 -1.759 0.024  2.286  O4  EUG 11 
EUG H2  H2  H 0 1 N N N 94.301 24.672 42.919 2.000  -0.007 -0.219 H2  EUG 12 
EUG H5  H5  H 0 1 N N N 89.875 26.418 41.376 -2.936 0.029  -0.049 H5  EUG 13 
EUG H6  H6  H 0 1 N N N 91.015 24.599 40.118 -1.789 0.010  -2.223 H6  EUG 14 
EUG H7  H7  H 0 1 N N N 94.434 23.100 40.821 1.950  -0.019 -2.710 H7  EUG 15 
EUG H81 1H8 H 0 1 N N N 91.641 22.990 39.751 0.670  -0.019 -4.747 H81 EUG 16 
EUG H82 2H8 H 0 1 N N N 93.187 21.861 39.317 -0.913 -0.002 -3.752 H82 EUG 17 
EUG H91 1H9 H 0 1 N N N 93.387 26.803 46.663 2.988  -0.002 2.717  H91 EUG 18 
EUG H92 2H9 H 0 1 N N N 91.835 26.528 45.848 2.579  -0.896 1.233  H92 EUG 19 
EUG H93 3H9 H 0 1 N N N 93.039 25.252 45.874 2.592  0.883  1.225  H93 EUG 20 
EUG HO4 HO4 H 0 1 N N N 90.008 27.911 43.246 -1.902 -0.898 2.534  HO4 EUG 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 
EUG C1 C2  DOUB Y N 1  
EUG C1 C6  SING Y N 2  
EUG C1 C7  SING N N 3  
EUG C2 C3  SING Y N 4  
EUG C2 H2  SING N N 5  
EUG C3 C4  DOUB Y N 6  
EUG C3 O3  SING N N 7  
EUG C4 C5  SING Y N 8  
EUG C4 O4  SING N N 9  
EUG C5 C6  DOUB Y N 10 
EUG C5 H5  SING N N 11 
EUG C6 H6  SING N N 12 
EUG C7 C8  DOUB N N 13 
EUG C7 H7  SING N N 14 
EUG C8 H81 SING N N 15 
EUG C8 H82 SING N N 16 
EUG C9 O3  SING N N 17 
EUG C9 H91 SING N N 18 
EUG C9 H92 SING N N 19 
EUG C9 H93 SING N N 20 
EUG O4 HO4 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 
EUG SMILES           ACDLabs              10.04 Oc1ccc(cc1OC)\C=C                                           
EUG InChI            InChI                1.02b InChI=1/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3 
EUG InChIKey         InChI                1.02b YOMSJEATGXXYPX-UHFFFAOYAD                                   
EUG SMILES_CANONICAL CACTVS               3.341 COc1cc(C=C)ccc1O                                            
EUG SMILES           CACTVS               3.341 COc1cc(C=C)ccc1O                                            
EUG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(ccc1O)C=C                                            
EUG SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(ccc1O)C=C                                            
# 
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 
EUG "SYSTEMATIC NAME" ACDLabs              10.04 4-ethenyl-2-methoxyphenol  
EUG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-ethenyl-2-methoxy-phenol 
# 
