data_4M4 # _chem_comp.id 4M4 _chem_comp.name 2-Methoxy-4-vinylphenol _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 "4-vinyl guaiacol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-15 _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 150.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4M4 _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 4ZAA _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 4M4 C3 C1 C 0 1 Y N N 20.223 8.506 28.514 -1.023 -1.158 0.015 C3 4M4 1 4M4 C2 C2 C 0 1 Y N N 20.387 9.632 29.299 -1.020 0.234 0.007 C2 4M4 2 4M4 C1 C3 C 0 1 N N N 21.175 10.652 31.386 -2.118 2.344 0.001 C1 4M4 3 4M4 C5 C4 C 0 1 Y N N 19.176 9.845 26.781 1.375 -1.176 0.011 C5 4M4 4 4M4 C4 C5 C 0 1 Y N N 19.545 8.645 27.266 0.176 -1.857 0.020 C4 4M4 5 4M4 C6 C6 C 0 1 Y N N 19.350 10.939 27.528 1.385 0.220 -0.003 C6 4M4 6 4M4 O1 O1 O 0 1 N N N 21.037 9.486 30.562 -2.196 0.917 0.009 O1 4M4 7 4M4 C7 C7 C 0 1 Y N N 19.997 10.854 28.779 0.179 0.923 -0.002 C7 4M4 8 4M4 O8 O2 O 0 1 N N N 20.613 7.288 29.044 -2.202 -1.834 0.024 O8 4M4 9 4M4 C9 C8 C 0 1 N N N 18.883 12.139 26.975 2.669 0.951 -0.013 C9 4M4 10 4M4 C10 C9 C 0 1 N N N 18.915 13.324 27.533 3.813 0.282 -0.009 C10 4M4 11 4M4 H1 H1 H 0 1 N N N 21.692 10.383 32.319 -1.581 2.684 0.886 H1 4M4 12 4M4 H2 H2 H 0 1 N N N 21.760 11.413 30.849 -1.590 2.673 -0.894 H2 4M4 13 4M4 H3 H3 H 0 1 N N N 20.179 11.054 31.622 -3.125 2.762 0.003 H3 4M4 14 4M4 H4 H4 H 0 1 N N N 18.742 9.923 25.795 2.306 -1.722 0.014 H4 4M4 15 4M4 H5 H5 H 0 1 N N N 19.321 7.758 26.692 0.169 -2.937 0.031 H5 4M4 16 4M4 H6 H6 H 0 1 N N N 20.191 11.757 29.340 0.183 2.003 -0.012 H6 4M4 17 4M4 H7 H7 H 0 1 N N N 21.045 7.429 29.878 -2.547 -2.035 -0.856 H7 4M4 18 4M4 H8 H8 H 0 1 N N N 18.452 12.081 25.986 2.675 2.031 -0.023 H8 4M4 19 4M4 H9 H9 H 0 1 N N N 18.522 14.180 27.005 4.752 0.816 -0.016 H9 4M4 20 4M4 H10 H10 H 0 1 N N N 19.334 13.444 28.521 3.807 -0.798 0.002 H10 4M4 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 4M4 C5 C4 DOUB Y N 1 4M4 C5 C6 SING Y N 2 4M4 C9 C6 SING N N 3 4M4 C9 C10 DOUB N N 4 4M4 C4 C3 SING Y N 5 4M4 C6 C7 DOUB Y N 6 4M4 C3 O8 SING N N 7 4M4 C3 C2 DOUB Y N 8 4M4 C7 C2 SING Y N 9 4M4 C2 O1 SING N N 10 4M4 O1 C1 SING N N 11 4M4 C1 H1 SING N N 12 4M4 C1 H2 SING N N 13 4M4 C1 H3 SING N N 14 4M4 C5 H4 SING N N 15 4M4 C4 H5 SING N N 16 4M4 C7 H6 SING N N 17 4M4 O8 H7 SING N N 18 4M4 C9 H8 SING N N 19 4M4 C10 H9 SING N N 20 4M4 C10 H10 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 4M4 SMILES ACDLabs 12.01 "c1(O)c(OC)cc(cc1)\C=C" 4M4 InChI InChI 1.03 "InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3" 4M4 InChIKey InChI 1.03 YOMSJEATGXXYPX-UHFFFAOYSA-N 4M4 SMILES_CANONICAL CACTVS 3.385 "COc1cc(C=C)ccc1O" 4M4 SMILES CACTVS 3.385 "COc1cc(C=C)ccc1O" 4M4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cc(ccc1O)C=C" 4M4 SMILES "OpenEye OEToolkits" 1.9.2 "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 4M4 "SYSTEMATIC NAME" ACDLabs 12.01 4-ethenyl-2-methoxyphenol 4M4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-ethenyl-2-methoxy-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 4M4 "Create component" 2015-04-15 EBI 4M4 "Initial release" 2015-06-17 RCSB 4M4 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4M4 _pdbx_chem_comp_synonyms.name "4-vinyl guaiacol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##