data_K3Z # _chem_comp.id K3Z _chem_comp.name "(E)-3-(4-methoxyphenyl)acrylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-17 _chem_comp.pdbx_modified_date 2019-08-30 _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 178.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K3Z _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 6RGS _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 K3Z C02 C1 C 0 1 N N N -49.758 -16.104 50.490 3.750 0.026 0.000 C02 K3Z 1 K3Z C04 C2 C 0 1 N N N -51.227 -16.494 50.625 2.370 0.351 0.001 C04 K3Z 2 K3Z C05 C3 C 0 1 N N N -52.022 -15.758 51.372 1.444 -0.633 -0.002 C05 K3Z 3 K3Z C06 C4 C 0 1 Y N N -53.496 -16.120 51.517 0.014 -0.296 -0.002 C06 K3Z 4 K3Z C07 C5 C 0 1 Y N N -54.252 -16.392 50.388 -0.392 1.044 -0.004 C07 K3Z 5 K3Z C08 C6 C 0 1 Y N N -55.592 -16.716 50.513 -1.733 1.355 -0.003 C08 K3Z 6 K3Z C09 C7 C 0 1 Y N N -56.179 -16.761 51.768 -2.684 0.340 -0.000 C09 K3Z 7 K3Z C11 C8 C 0 1 N N N -58.023 -18.071 51.034 -4.929 -0.439 0.005 C11 K3Z 8 K3Z C12 C9 C 0 1 Y N N -55.421 -16.486 52.898 -2.286 -0.992 0.002 C12 K3Z 9 K3Z C13 C10 C 0 1 Y N N -54.079 -16.162 52.772 -0.948 -1.313 -0.005 C13 K3Z 10 K3Z O01 O1 O 0 1 N N N -49.124 -15.686 51.495 4.675 1.008 0.003 O01 K3Z 11 K3Z O03 O2 O 0 1 N N N -49.188 -16.196 49.371 4.100 -1.139 0.002 O03 K3Z 12 K3Z O10 O3 O 0 1 N N N -57.537 -17.087 51.904 -4.005 0.652 0.002 O10 K3Z 13 K3Z H041 H1 H 0 0 N N N -51.610 -17.364 50.113 2.059 1.385 0.004 H041 K3Z 14 K3Z H051 H2 H 0 0 N N N -51.628 -14.893 51.885 1.755 -1.667 -0.005 H051 K3Z 15 K3Z H071 H3 H 0 0 N N N -53.796 -16.351 49.410 0.346 1.833 -0.005 H071 K3Z 16 K3Z H081 H4 H 0 0 N N N -56.180 -16.934 49.633 -2.047 2.388 -0.004 H081 K3Z 17 K3Z H111 H5 H 0 0 N N N -59.091 -18.241 51.232 -5.948 -0.052 0.005 H111 K3Z 18 K3Z H113 H6 H 0 0 N N N -57.892 -17.738 49.994 -4.773 -1.049 -0.885 H113 K3Z 19 K3Z H112 H7 H 0 0 N N N -57.467 -19.007 51.192 -4.770 -1.047 0.895 H112 K3Z 20 K3Z H121 H8 H 0 0 N N N -55.877 -16.524 53.876 -3.029 -1.776 0.004 H121 K3Z 21 K3Z H131 H9 H 0 0 N N N -53.490 -15.943 53.650 -0.640 -2.348 -0.008 H131 K3Z 22 K3Z H1 H10 H 0 1 N N N -48.231 -15.483 51.244 5.588 0.689 0.002 H1 K3Z 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 K3Z O03 C02 DOUB N N 1 K3Z C07 C08 DOUB Y N 2 K3Z C07 C06 SING Y N 3 K3Z C02 C04 SING N N 4 K3Z C02 O01 SING N N 5 K3Z C08 C09 SING Y N 6 K3Z C04 C05 DOUB N E 7 K3Z C11 O10 SING N N 8 K3Z C05 C06 SING N N 9 K3Z C06 C13 DOUB Y N 10 K3Z C09 O10 SING N N 11 K3Z C09 C12 DOUB Y N 12 K3Z C13 C12 SING Y N 13 K3Z C04 H041 SING N N 14 K3Z C05 H051 SING N N 15 K3Z C07 H071 SING N N 16 K3Z C08 H081 SING N N 17 K3Z C11 H111 SING N N 18 K3Z C11 H113 SING N N 19 K3Z C11 H112 SING N N 20 K3Z C12 H121 SING N N 21 K3Z C13 H131 SING N N 22 K3Z O01 H1 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 K3Z InChI InChI 1.03 "InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+" K3Z InChIKey InChI 1.03 AFDXODALSZRGIH-QPJJXVBHSA-N K3Z SMILES_CANONICAL CACTVS 3.385 "COc1ccc(/C=C/C(O)=O)cc1" K3Z SMILES CACTVS 3.385 "COc1ccc(C=CC(O)=O)cc1" K3Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)/C=C/C(=O)O" K3Z SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C=CC(=O)O" # _pdbx_chem_comp_identifier.comp_id K3Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(~{E})-3-(4-methoxyphenyl)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 K3Z "Create component" 2019-04-17 EBI K3Z "Initial release" 2019-09-04 RCSB ##