data_LYL
# 
_chem_comp.id                                    LYL 
_chem_comp.name                                  2-ALLYL-6-METHYL-PHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-28 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        148.202 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LYL 
_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        1OV7 
_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 
LYL C1   C1   C 0 1 Y N N 27.279 6.561  3.244 -0.584 -0.382 -0.379 C1   LYL 1  
LYL C2   C2   C 0 1 Y N N 27.433 7.214  4.463 0.563  -0.244 0.387  C2   LYL 2  
LYL C3   C3   C 0 1 Y N N 26.496 5.411  3.143 -1.824 -0.161 0.188  C3   LYL 3  
LYL C4   C4   C 0 1 N N N 28.019 7.094  2.041 -0.479 -0.769 -1.832 C4   LYL 4  
LYL C5   C5   C 0 1 Y N N 26.796 6.699  5.601 0.462  0.106  1.725  C5   LYL 5  
LYL C15  C15  C 0 1 N N N 26.867 7.313  6.977 1.707  0.252  2.562  C15  LYL 6  
LYL O6   O6   O 0 1 N N N 28.238 8.333  4.444 1.784  -0.461 -0.169 O6   LYL 7  
LYL C7   C7   C 0 1 Y N N 25.863 4.901  4.281 -1.921 0.193  1.521  C7   LYL 8  
LYL C8   C8   C 0 1 Y N N 26.000 5.562  5.499 -0.779 0.327  2.289  C8   LYL 9  
LYL C13  C13  C 0 1 N N N 27.508 8.468  1.667 -0.363 0.473  -2.675 C13  LYL 10 
LYL C14  C14  C 0 1 N N N 28.095 9.145  0.663 0.692  0.657  -3.429 C14  LYL 11 
LYL HC3  HC3  H 0 1 N N N 26.378 4.908  2.169 -2.717 -0.265 -0.408 HC3  LYL 12 
LYL HC41 1HC4 H 0 0 N N N 27.973 6.387  1.180 0.403  -1.392 -1.979 HC41 LYL 13 
LYL HC42 2HC4 H 0 0 N N N 29.123 7.092  2.200 -1.369 -1.326 -2.125 HC42 LYL 14 
LYL H151 1H15 H 0 0 N N N 26.537 8.373  6.875 1.948  -0.704 3.024  H151 LYL 15 
LYL H152 2H15 H 0 0 N N N 26.361 6.904  7.882 2.535  0.570  1.929  H152 LYL 16 
LYL H153 3H15 H 0 0 N N N 27.948 7.414  7.230 1.537  0.998  3.339  H153 LYL 17 
LYL HO6  HO6  H 0 1 N N N 28.343 8.779  5.276 2.085  0.387  -0.521 HO6  LYL 18 
LYL HC7  HC7  H 0 1 N N N 25.258 3.981  4.218 -2.891 0.365  1.964  HC7  LYL 19 
LYL HC8  HC8  H 0 1 N N N 25.474 5.182  6.391 -0.858 0.604  3.330  HC8  LYL 20 
LYL H13  H13  H 0 1 N N N 26.670 9.000  2.148 -1.150 1.212  -2.659 H13  LYL 21 
LYL H141 1H14 H 0 0 N N N 27.722 10.147 0.390 0.775  1.548  -4.034 H141 LYL 22 
LYL H142 2H14 H 0 0 N N N 28.933 8.613  0.182 1.479  -0.081 -3.446 H142 LYL 23 
# 
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 
LYL C1  C2   DOUB Y N 1  
LYL C1  C3   SING Y N 2  
LYL C1  C4   SING N N 3  
LYL C2  C5   SING Y N 4  
LYL C2  O6   SING N N 5  
LYL C3  C7   DOUB Y N 6  
LYL C3  HC3  SING N N 7  
LYL C4  C13  SING N N 8  
LYL C4  HC41 SING N N 9  
LYL C4  HC42 SING N N 10 
LYL C5  C15  SING N N 11 
LYL C5  C8   DOUB Y N 12 
LYL C15 H151 SING N N 13 
LYL C15 H152 SING N N 14 
LYL C15 H153 SING N N 15 
LYL O6  HO6  SING N N 16 
LYL C7  C8   SING Y N 17 
LYL C7  HC7  SING N N 18 
LYL C8  HC8  SING N N 19 
LYL C13 C14  DOUB N N 20 
LYL C13 H13  SING N N 21 
LYL C14 H141 SING N N 22 
LYL C14 H142 SING N N 23 
# 
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 
LYL SMILES           ACDLabs              10.04 "Oc1c(cccc1C/C=C)C"                                                  
LYL SMILES_CANONICAL CACTVS               3.341 "Cc1cccc(CC=C)c1O"                                                   
LYL SMILES           CACTVS               3.341 "Cc1cccc(CC=C)c1O"                                                   
LYL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1O)CC=C"                                                   
LYL SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1O)CC=C"                                                   
LYL InChI            InChI                1.03  "InChI=1S/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3" 
LYL InChIKey         InChI                1.03  WREVCRYZAWNLRZ-UHFFFAOYSA-N                                          
# 
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 
LYL "SYSTEMATIC NAME" ACDLabs              10.04 2-methyl-6-prop-2-en-1-ylphenol 
LYL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methyl-6-prop-2-enyl-phenol   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LYL "Create component"  2003-03-28 RCSB 
LYL "Modify descriptor" 2011-06-04 RCSB 
# 
