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 #