data_ZYC # _chem_comp.id ZYC _chem_comp.name "ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ethyl ferulate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-29 _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 222.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZYC _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 3PFB _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 ZYC CAA CAA C 0 1 N N N 1.380 4.724 -8.031 6.464 0.822 -0.007 CAA ZYC 1 ZYC CAB CAB C 0 1 N N N 1.219 -0.266 0.539 -4.023 -2.448 -0.006 CAB ZYC 2 ZYC OAC OAC O 0 1 N N N 3.696 2.268 -5.571 3.115 -1.583 -0.007 OAC ZYC 3 ZYC OAD OAD O 0 1 N N N -2.631 0.336 -0.016 -4.512 1.702 0.014 OAD ZYC 4 ZYC CAE CAE C 0 1 N N N 1.806 1.969 -4.423 1.694 0.204 0.005 CAE ZYC 5 ZYC CAF CAF C 0 1 N N N 0.477 2.091 -4.228 0.601 -0.589 0.005 CAF ZYC 6 ZYC CAG CAG C 0 1 Y N N -1.679 1.784 -3.150 -0.889 1.402 0.018 CAG ZYC 7 ZYC CAH CAH C 0 1 Y N N -2.483 1.347 -2.083 -2.148 1.960 0.019 CAH ZYC 8 ZYC CAI CAI C 0 1 Y N N 0.297 1.010 -1.982 -1.876 -0.810 0.011 CAI ZYC 9 ZYC CAJ CAJ C 0 1 N N N 2.234 4.364 -6.801 5.354 -0.230 -0.009 CAJ ZYC 10 ZYC OAK OAK O 0 1 N N N -0.030 0.013 0.156 -4.239 -1.036 0.001 OAK ZYC 11 ZYC OAL OAL O 0 1 N N N 1.934 3.122 -6.390 4.081 0.419 -0.002 OAL ZYC 12 ZYC CAM CAM C 0 1 N N N 2.491 2.472 -5.487 2.989 -0.373 -0.002 CAM ZYC 13 ZYC CAN CAN C 0 1 Y N N -0.269 1.624 -3.131 -0.741 0.010 0.012 CAN ZYC 14 ZYC CAO CAO C 0 1 Y N N -1.898 0.733 -0.962 -3.273 1.146 0.013 CAO ZYC 15 ZYC CAP CAP C 0 1 Y N N -0.498 0.564 -0.898 -3.134 -0.242 0.007 CAP ZYC 16 ZYC HAA HAA H 0 1 N N N 1.628 5.742 -8.365 6.371 1.449 -0.894 HAA ZYC 17 ZYC HAAA HAAA H 0 0 N N N 1.588 4.011 -8.843 6.377 1.441 0.886 HAAA ZYC 18 ZYC HAAB HAAB H 0 0 N N N 0.314 4.676 -7.764 7.435 0.327 -0.013 HAAB ZYC 19 ZYC HAB HAB H 0 1 N N N 1.201 -0.749 1.527 -3.461 -2.734 0.884 HAB ZYC 20 ZYC HABA HABA H 0 0 N N N 1.684 -0.944 -0.192 -4.983 -2.963 -0.010 HABA ZYC 21 ZYC HABB HABB H 0 0 N N N 1.801 0.665 0.597 -3.458 -2.725 -0.896 HABB ZYC 22 ZYC HOAD HOAD H 0 0 N N N -2.091 -0.054 0.662 -4.869 1.868 -0.869 HOAD ZYC 23 ZYC HAE HAE H 0 1 N N N 2.371 1.430 -3.677 1.582 1.278 0.010 HAE ZYC 24 ZYC HAF HAF H 0 1 N N N -0.076 2.605 -5.000 0.713 -1.663 -0.000 HAF ZYC 25 ZYC HAG HAG H 0 1 N N N -2.145 2.252 -4.004 -0.016 2.037 0.019 HAG ZYC 26 ZYC HAH HAH H 0 1 N N N -3.554 1.483 -2.125 -2.261 3.034 0.025 HAH ZYC 27 ZYC HAI HAI H 0 1 N N N 1.368 0.879 -1.933 -1.767 -1.885 0.006 HAI ZYC 28 ZYC HAJ HAJ H 0 1 N N N 3.300 4.413 -7.069 5.441 -0.849 -0.902 HAJ ZYC 29 ZYC HAJA HAJA H 0 0 N N N 2.026 5.077 -5.990 5.447 -0.857 0.878 HAJA ZYC 30 # # 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 ZYC CAA HAA SING N N 1 ZYC CAA HAAA SING N N 2 ZYC CAA HAAB SING N N 3 ZYC CAB OAK SING N N 4 ZYC CAB HAB SING N N 5 ZYC CAB HABA SING N N 6 ZYC CAB HABB SING N N 7 ZYC OAD CAO SING N N 8 ZYC OAD HOAD SING N N 9 ZYC CAE CAM SING N N 10 ZYC CAE CAF DOUB N E 11 ZYC CAE HAE SING N N 12 ZYC CAF HAF SING N N 13 ZYC CAG CAN SING Y N 14 ZYC CAG HAG SING N N 15 ZYC CAH CAG DOUB Y N 16 ZYC CAH CAO SING Y N 17 ZYC CAH HAH SING N N 18 ZYC CAI HAI SING N N 19 ZYC CAJ CAA SING N N 20 ZYC CAJ OAL SING N N 21 ZYC CAJ HAJ SING N N 22 ZYC CAJ HAJA SING N N 23 ZYC OAL CAM SING N N 24 ZYC CAM OAC DOUB N N 25 ZYC CAN CAF SING N N 26 ZYC CAN CAI DOUB Y N 27 ZYC CAO CAP DOUB Y N 28 ZYC CAP CAI SING Y N 29 ZYC CAP OAK SING N N 30 # # 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 ZYC SMILES ACDLabs 12.01 "O=C(OCC)\C=C\c1cc(OC)c(O)cc1" ZYC SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)\C=C\c1ccc(O)c(OC)c1" ZYC SMILES CACTVS 3.370 "CCOC(=O)C=Cc1ccc(O)c(OC)c1" ZYC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCOC(=O)/C=C/c1ccc(c(c1)OC)O" ZYC SMILES "OpenEye OEToolkits" 1.7.0 "CCOC(=O)C=Cc1ccc(c(c1)OC)O" ZYC InChI InChI 1.03 "InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+" ZYC InChIKey InChI 1.03 ATJVZXXHKSYELS-FNORWQNLSA-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 ZYC "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate" ZYC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "ethyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZYC "Other modification" 2010-10-29 RCSB ZYC "Modify descriptor" 2011-06-04 RCSB ZYC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZYC _pdbx_chem_comp_synonyms.name "ethyl ferulate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##