data_EUG # _chem_comp.id EUG _chem_comp.name "2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Isoeugenol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 164.201 _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 Corina _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 EBI # # 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 0.947 -0.027 -0.006 C1 EUG 1 EUG C2 C2 C 0 1 Y N N 93.319 25.044 42.582 -0.177 -0.854 -0.003 C2 EUG 2 EUG C3 C3 C 0 1 Y N N 92.669 26.058 43.305 -1.442 -0.296 -0.008 C3 EUG 3 EUG C4 C4 C 0 1 Y N N 91.452 26.560 42.858 -1.592 1.089 -0.015 C4 EUG 4 EUG C5 C5 C 0 1 Y N N 90.850 26.033 41.720 -0.475 1.910 -0.019 C5 EUG 5 EUG C6 C6 C 0 1 Y N N 91.495 25.013 41.022 0.790 1.359 -0.013 C6 EUG 6 EUG C7 C7 C 0 1 N N N 93.379 23.403 40.714 2.301 -0.619 0.005 C7 EUG 7 EUG C8 C8 C 0 1 N N N 92.697 22.688 39.859 3.369 0.168 0.003 C8 EUG 8 EUG C9 C9 C 0 1 N N N 92.932 26.355 45.750 -2.312 -2.510 0.002 C9 EUG 9 EUG O3 O3 O 0 1 N N N 93.227 26.607 44.425 -2.540 -1.099 -0.006 O3 EUG 10 EUG O4 O4 O 0 1 N N N 90.840 27.568 43.552 -2.837 1.636 -0.020 O4 EUG 11 EUG C10 C10 C 0 1 N N N 93.419 21.587 39.060 4.749 -0.435 0.014 C10 EUG 12 EUG H2 H2 H 0 1 N N N 94.281 24.681 42.914 -0.059 -1.928 0.002 H2 EUG 13 EUG H5 H5 H 0 1 N N N 89.896 26.409 41.382 -0.595 2.983 -0.025 H5 EUG 14 EUG H6 H6 H 0 1 N N N 91.028 24.607 40.137 1.659 2.001 -0.015 H6 EUG 15 EUG H7 H7 H 0 1 N N N 94.422 23.185 40.890 2.422 -1.692 0.016 H7 EUG 16 EUG H81 H81 H 0 1 N N N 91.642 22.867 39.715 3.248 1.241 -0.008 H81 EUG 17 EUG H91 H91 H 0 1 N N N 93.574 26.974 46.393 -3.268 -3.032 0.003 H91 EUG 18 EUG H92 H92 H 0 1 N N N 91.877 26.598 45.943 -1.745 -2.791 -0.886 H92 EUG 19 EUG H93 H93 H 0 1 N N N 93.110 25.292 45.969 -1.748 -2.782 0.894 H93 EUG 20 EUG HO4 HO4 H 0 1 N N N 90.024 27.798 43.123 -3.198 1.799 0.862 HO4 EUG 21 EUG H10 H10 H 0 1 N N N 92.702 21.087 38.392 4.873 -1.044 0.910 H10 EUG 22 EUG H11 H11 H 0 1 N N N 94.225 22.037 38.461 4.881 -1.060 -0.870 H11 EUG 23 EUG H12 H12 H 0 1 N N N 93.847 20.850 39.756 5.494 0.361 0.010 H12 EUG 24 # # 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 C3 C4 DOUB Y N 5 EUG C3 O3 SING N N 6 EUG C4 C5 SING Y N 7 EUG C4 O4 SING N N 8 EUG C5 C6 DOUB Y N 9 EUG C7 C8 DOUB N N 10 EUG C9 O3 SING N N 11 EUG C8 C10 SING N N 12 EUG C2 H2 SING N E 13 EUG C5 H5 SING N N 14 EUG C6 H6 SING N N 15 EUG C7 H7 SING N N 16 EUG C8 H81 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 EUG C10 H10 SING N N 22 EUG C10 H11 SING N N 23 EUG C10 H12 SING N N 24 # # 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 12.01 "Oc1ccc(cc1OC)/C=C/C" EUG SMILES_CANONICAL CACTVS 3.370 "COc1cc(\C=C\C)ccc1O" EUG SMILES CACTVS 3.370 "COc1cc(C=CC)ccc1O" EUG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C/C=C/c1ccc(c(c1)OC)O" EUG SMILES "OpenEye OEToolkits" 1.7.2 "CC=Cc1ccc(c(c1)OC)O" EUG InChI InChI 1.03 "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+" EUG InChIKey InChI 1.03 BJIOGJUNALELMI-ONEGZZNKSA-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 EUG "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol" EUG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-methoxy-4-[(E)-prop-1-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 EUG "Create component" 1999-07-08 EBI EUG "Other modification" 2011-05-18 RCSB EUG "Modify aromatic_flag" 2011-06-04 RCSB EUG "Modify descriptor" 2011-06-04 RCSB EUG "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EUG _pdbx_chem_comp_synonyms.name Isoeugenol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##