data_EOL # _chem_comp.id EOL _chem_comp.name "2-methoxy-4-(prop-2-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 eugenol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-17 _chem_comp.pdbx_modified_date 2021-03-01 _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 EOL _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 3S0E _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 EOL C1 C1 C 0 1 Y N N 2.647 -10.674 -10.663 0.051 -0.762 -0.299 C1 EOL 1 EOL O1 O1 O 0 1 N N N 2.898 -13.159 -8.006 2.795 1.532 0.407 O1 EOL 2 EOL C2 C2 C 0 1 Y N N 2.807 -11.494 -11.785 -0.989 0.132 -0.471 C2 EOL 3 EOL O2 O2 O 0 1 N N N 2.513 -10.499 -8.241 2.348 -1.175 0.164 O2 EOL 4 EOL C3 C3 C 0 1 Y N N 2.691 -11.242 -9.392 1.323 -0.297 -0.005 C3 EOL 5 EOL C4 C4 C 0 1 Y N N 3.033 -12.859 -11.630 -0.765 1.490 -0.350 C4 EOL 6 EOL C5 C5 C 0 1 Y N N 2.868 -12.610 -9.251 1.549 1.071 0.117 C5 EOL 7 EOL C6 C6 C 0 1 Y N N 3.059 -13.427 -10.361 0.502 1.961 -0.057 C6 EOL 8 EOL C7 C7 C 0 1 N N N 2.742 -10.915 -13.163 -2.372 -0.376 -0.791 C7 EOL 9 EOL C8 C8 C 0 1 N N N 3.628 -9.766 -13.473 -3.126 -0.621 0.490 C8 EOL 10 EOL C9 C9 C 0 1 N N N 4.805 -9.630 -12.803 -4.289 -0.049 0.685 C9 EOL 11 EOL C10 C10 C 0 1 N N N 2.360 -9.130 -8.313 2.042 -2.564 0.023 C10 EOL 12 EOL H1 H1 H 0 1 N N N 2.491 -9.612 -10.781 -0.128 -1.823 -0.391 H1 EOL 13 EOL HO1 HO1 H 0 1 N N N 3.025 -14.098 -8.076 3.338 1.713 -0.372 HO1 EOL 14 EOL H4 H4 H 0 1 N N N 3.189 -13.480 -12.500 -1.580 2.185 -0.485 H4 EOL 15 EOL H6 H6 H 0 1 N N N 3.225 -14.487 -10.239 0.674 3.023 0.037 H6 EOL 16 EOL H7 H7 H 0 1 N N N 3.013 -11.722 -13.860 -2.902 0.365 -1.389 H7 EOL 17 EOL H7A H7A H 0 1 N N N 1.709 -10.569 -13.314 -2.296 -1.308 -1.352 H7A EOL 18 EOL H8 H8 H 0 1 N N N 3.342 -9.044 -14.223 -2.709 -1.268 1.247 H8 EOL 19 EOL H9 H9 H 0 1 N N N 5.457 -8.797 -13.021 -4.829 -0.225 1.603 H9 EOL 20 EOL H9A H9A H 0 1 N N N 5.087 -10.355 -12.053 -4.706 0.598 -0.072 H9A EOL 21 EOL H10 H10 H 0 1 N N N 2.232 -8.721 -7.300 2.945 -3.152 0.182 H10 EOL 22 EOL H10A H10A H 0 0 N N N 3.253 -8.685 -8.777 1.290 -2.847 0.759 H10A EOL 23 EOL H10B H10B H 0 0 N N N 1.474 -8.892 -8.919 1.658 -2.751 -0.980 H10B EOL 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 EOL C1 C2 DOUB Y N 1 EOL C1 C3 SING Y N 2 EOL O1 C5 SING N N 3 EOL C2 C4 SING Y N 4 EOL C2 C7 SING N N 5 EOL O2 C3 SING N N 6 EOL O2 C10 SING N N 7 EOL C3 C5 DOUB Y N 8 EOL C4 C6 DOUB Y N 9 EOL C5 C6 SING Y N 10 EOL C7 C8 SING N N 11 EOL C8 C9 DOUB N N 12 EOL C1 H1 SING N N 13 EOL O1 HO1 SING N N 14 EOL C4 H4 SING N N 15 EOL C6 H6 SING N N 16 EOL C7 H7 SING N N 17 EOL C7 H7A SING N N 18 EOL C8 H8 SING N N 19 EOL C9 H9 SING N N 20 EOL C9 H9A SING N N 21 EOL C10 H10 SING N N 22 EOL C10 H10A SING N N 23 EOL C10 H10B 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 EOL SMILES ACDLabs 12.01 "Oc1ccc(cc1OC)C\C=C" EOL SMILES_CANONICAL CACTVS 3.370 "COc1cc(CC=C)ccc1O" EOL SMILES CACTVS 3.370 "COc1cc(CC=C)ccc1O" EOL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COc1cc(ccc1O)CC=C" EOL SMILES "OpenEye OEToolkits" 1.7.2 "COc1cc(ccc1O)CC=C" EOL InChI InChI 1.03 "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3" EOL InChIKey InChI 1.03 RRAFCDWBNXTKKO-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 EOL "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxy-4-(prop-2-en-1-yl)phenol" EOL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 2-methoxy-4-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 EOL "Create component" 2011-05-17 RCSB EOL "Modify aromatic_flag" 2011-06-04 RCSB EOL "Modify descriptor" 2011-06-04 RCSB EOL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EOL _pdbx_chem_comp_synonyms.name eugenol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##