data_8N2 # _chem_comp.id 8N2 _chem_comp.name "(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-13 _chem_comp.pdbx_modified_date 2018-02-23 _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 208.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8N2 _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 5N52 _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 8N2 O3 O1 O 0 1 N N N -71.400 -116.079 7.889 -4.905 -0.780 0.069 O3 8N2 1 8N2 C4 C1 C 0 1 Y N N -71.554 -120.690 6.022 0.064 -1.773 0.162 C4 8N2 2 8N2 C5 C2 C 0 1 Y N N -71.263 -119.854 4.940 -0.082 -0.395 -0.039 C5 8N2 3 8N2 C6 C3 C 0 1 Y N N -71.386 -120.376 3.650 1.058 0.412 -0.170 C6 8N2 4 8N2 C7 C4 C 0 1 N N N -69.987 -119.836 1.786 0.882 2.573 0.802 C7 8N2 5 8N2 C8 C5 C 0 1 N N N -70.918 -118.448 5.202 -1.422 0.203 -0.113 C8 8N2 6 8N2 C9 C6 C 0 1 N N N -71.274 -117.845 6.341 -2.518 -0.577 0.014 C9 8N2 7 8N2 C10 C7 C 0 1 N N N -70.926 -116.455 6.773 -3.811 -0.001 -0.057 C10 8N2 8 8N2 O2 O2 O 0 1 N N N -70.208 -115.730 6.035 -3.934 1.197 -0.232 O2 8N2 9 8N2 C3 C8 C 0 1 Y N N -71.966 -121.992 5.823 1.322 -2.328 0.235 C3 8N2 10 8N2 C2 C9 C 0 1 Y N N -72.089 -122.501 4.542 2.448 -1.531 0.106 C2 8N2 11 8N2 O1 O3 O 0 1 N N N -71.147 -119.549 2.567 0.929 1.749 -0.365 O1 8N2 12 8N2 C1 C10 C 0 1 Y N N -71.798 -121.701 3.450 2.321 -0.166 -0.099 C1 8N2 13 8N2 O O4 O 0 1 N N N -71.904 -122.130 2.159 3.431 0.609 -0.226 O 8N2 14 8N2 C C11 C 0 1 N N N -72.393 -123.451 1.948 4.696 -0.051 -0.143 C 8N2 15 8N2 H1 H1 H 0 1 N N N -71.128 -115.186 8.064 -5.741 -0.297 0.007 H1 8N2 16 8N2 H2 H2 H 0 1 N N N -71.455 -120.311 7.029 -0.810 -2.399 0.264 H2 8N2 17 8N2 H3 H3 H 0 1 N N N -69.911 -119.112 0.962 0.778 3.617 0.505 H3 8N2 18 8N2 H4 H4 H 0 1 N N N -69.091 -119.765 2.420 0.030 2.283 1.417 H4 8N2 19 8N2 H5 H5 H 0 1 N N N -70.065 -120.853 1.374 1.802 2.447 1.373 H5 8N2 20 8N2 H6 H6 H 0 1 N N N -70.366 -117.892 4.459 -1.532 1.266 -0.268 H6 8N2 21 8N2 H7 H7 H 0 1 N N N -71.878 -118.424 7.024 -2.409 -1.641 0.169 H7 8N2 22 8N2 H8 H8 H 0 1 N N N -72.194 -122.618 6.673 1.432 -3.390 0.395 H8 8N2 23 8N2 H9 H9 H 0 1 N N N -72.412 -123.521 4.394 3.430 -1.975 0.166 H9 8N2 24 8N2 H10 H10 H 0 1 N N N -72.426 -123.662 0.869 4.788 -0.539 0.828 H10 8N2 25 8N2 H11 H11 H 0 1 N N N -71.726 -124.172 2.442 4.768 -0.799 -0.933 H11 8N2 26 8N2 H12 H12 H 0 1 N N N -73.405 -123.539 2.370 5.496 0.680 -0.259 H12 8N2 27 # 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 8N2 C7 O1 SING N N 1 8N2 C O SING N N 2 8N2 O C1 SING N N 3 8N2 O1 C6 SING N N 4 8N2 C1 C6 DOUB Y N 5 8N2 C1 C2 SING Y N 6 8N2 C6 C5 SING Y N 7 8N2 C2 C3 DOUB Y N 8 8N2 C5 C8 SING N N 9 8N2 C5 C4 DOUB Y N 10 8N2 C8 C9 DOUB N E 11 8N2 C3 C4 SING Y N 12 8N2 O2 C10 DOUB N N 13 8N2 C9 C10 SING N N 14 8N2 C10 O3 SING N N 15 8N2 O3 H1 SING N N 16 8N2 C4 H2 SING N N 17 8N2 C7 H3 SING N N 18 8N2 C7 H4 SING N N 19 8N2 C7 H5 SING N N 20 8N2 C8 H6 SING N N 21 8N2 C9 H7 SING N N 22 8N2 C3 H8 SING N N 23 8N2 C2 H9 SING N N 24 8N2 C H10 SING N N 25 8N2 C H11 SING N N 26 8N2 C H12 SING N N 27 # 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 8N2 InChI InChI 1.03 "InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+" 8N2 InChIKey InChI 1.03 QAXPUWGAGVERSJ-VOTSOKGWSA-N 8N2 SMILES_CANONICAL CACTVS 3.385 "COc1cccc(\C=C\C(O)=O)c1OC" 8N2 SMILES CACTVS 3.385 "COc1cccc(C=CC(O)=O)c1OC" 8N2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1OC)/C=C/C(=O)O" 8N2 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1OC)C=CC(=O)O" # 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 8N2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8N2 "Create component" 2017-02-13 EBI 8N2 "Initial release" 2018-02-28 RCSB #