data_PWF # _chem_comp.id PWF _chem_comp.name "2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-28 _chem_comp.pdbx_modified_date 2014-11-21 _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 298.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PWF _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 4PWF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 PWF CAA CAA C 0 1 N N N -22.324 3.122 -10.674 6.240 2.575 -0.011 CAA PWF 1 PWF OAP OAP O 0 1 N N N -21.093 2.461 -10.398 6.514 1.172 0.001 OAP PWF 2 PWF CAV CAV C 0 1 Y N N -21.215 1.277 -9.725 5.443 0.334 0.007 CAV PWF 3 PWF CAM CAM C 0 1 Y N N -20.917 1.170 -8.372 4.163 0.850 0.002 CAM PWF 4 PWF CAT CAT C 0 1 Y N N -21.622 0.154 -10.446 5.639 -1.047 0.014 CAT PWF 5 PWF OAC OAC O 0 1 N N N -21.888 0.317 -11.776 6.899 -1.552 0.014 OAC PWF 6 PWF CAL CAL C 0 1 Y N N -21.752 -1.081 -9.823 4.549 -1.907 0.020 CAL PWF 7 PWF CAK CAK C 0 1 Y N N -21.468 -1.191 -8.469 3.267 -1.400 0.020 CAK PWF 8 PWF CAS CAS C 0 1 Y N N -21.048 -0.072 -7.753 3.062 -0.016 0.008 CAS PWF 9 PWF CAE CAE C 0 1 N N N -20.777 -0.193 -6.400 1.697 0.527 0.002 CAE PWF 10 PWF CAD CAD C 0 1 N N N -21.977 0.132 -5.518 0.637 -0.311 0.008 CAD PWF 11 PWF CAR CAR C 0 1 N N N -21.725 0.013 -4.023 -0.680 0.213 0.002 CAR PWF 12 PWF OAB OAB O 0 1 N N N -20.622 -0.317 -3.585 -0.856 1.417 -0.009 OAB PWF 13 PWF OAQ OAQ O 0 1 N N N -22.808 0.305 -3.255 -1.739 -0.623 0.008 OAQ PWF 14 PWF CAN CAN C 0 1 N N N -23.092 1.704 -3.344 -3.038 -0.026 0.001 CAN PWF 15 PWF CAO CAO C 0 1 N N N -24.597 1.957 -3.203 -4.103 -1.124 0.009 CAO PWF 16 PWF CAU CAU C 0 1 Y N N -25.050 1.587 -1.936 -5.473 -0.495 0.002 CAU PWF 17 PWF CAI CAI C 0 1 Y N N -24.196 1.544 -0.840 -6.100 -0.191 1.196 CAI PWF 18 PWF CAG CAG C 0 1 Y N N -24.686 1.166 0.405 -7.356 0.387 1.190 CAG PWF 19 PWF CAF CAF C 0 1 Y N N -26.028 0.834 0.560 -7.985 0.660 -0.011 CAF PWF 20 PWF CAH CAH C 0 1 Y N N -26.887 0.881 -0.529 -7.357 0.356 -1.204 CAH PWF 21 PWF CAJ CAJ C 0 1 Y N N -26.387 1.256 -1.767 -6.099 -0.217 -1.198 CAJ PWF 22 PWF H1 H1 H 0 1 N N N -22.124 4.059 -11.215 5.667 2.825 -0.904 H1 PWF 23 PWF H2 H2 H 0 1 N N N -22.959 2.471 -11.292 5.665 2.841 0.876 H2 PWF 24 PWF H3 H3 H 0 1 N N N -22.839 3.347 -9.729 7.179 3.128 -0.015 H3 PWF 25 PWF H4 H4 H 0 1 N N N -20.590 2.033 -7.811 4.010 1.919 -0.007 H4 PWF 26 PWF H5 H5 H 0 1 N N N -21.744 1.224 -12.019 7.263 -1.703 -0.869 H5 PWF 27 PWF H6 H6 H 0 1 N N N -22.071 -1.946 -10.386 4.705 -2.975 0.025 H6 PWF 28 PWF H7 H7 H 0 1 N N N -21.572 -2.143 -7.971 2.421 -2.072 0.024 H7 PWF 29 PWF H8 H8 H 0 1 N N N -19.814 -0.488 -6.010 1.541 1.596 -0.008 H8 PWF 30 PWF H10 H10 H 0 1 N N N -22.934 0.425 -5.924 0.793 -1.379 0.017 H10 PWF 31 PWF H12 H12 H 0 1 N N N -22.559 2.233 -2.540 -3.154 0.600 0.885 H12 PWF 32 PWF H13 H13 H 0 1 N N N -22.752 2.081 -4.320 -3.152 0.584 -0.895 H13 PWF 33 PWF H14 H14 H 0 1 N N N -24.798 3.027 -3.358 -3.987 -1.751 -0.875 H14 PWF 34 PWF H15 H15 H 0 1 N N N -25.133 1.369 -3.963 -3.989 -1.735 0.905 H15 PWF 35 PWF H16 H16 H 0 1 N N N -23.154 1.804 -0.955 -5.608 -0.404 2.134 H16 PWF 36 PWF H17 H17 H 0 1 N N N -24.022 1.130 1.256 -7.846 0.624 2.122 H17 PWF 37 PWF H18 H18 H 0 1 N N N -26.402 0.539 1.529 -8.966 1.111 -0.016 H18 PWF 38 PWF H19 H19 H 0 1 N N N -27.931 0.629 -0.414 -7.849 0.570 -2.142 H19 PWF 39 PWF H20 H20 H 0 1 N N N -27.052 1.291 -2.617 -5.608 -0.450 -2.131 H20 PWF 40 # 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 PWF OAC CAT SING N N 1 PWF CAA OAP SING N N 2 PWF CAT CAL DOUB Y N 3 PWF CAT CAV SING Y N 4 PWF OAP CAV SING N N 5 PWF CAL CAK SING Y N 6 PWF CAV CAM DOUB Y N 7 PWF CAK CAS DOUB Y N 8 PWF CAM CAS SING Y N 9 PWF CAS CAE SING N N 10 PWF CAE CAD DOUB N E 11 PWF CAD CAR SING N N 12 PWF CAR OAB DOUB N N 13 PWF CAR OAQ SING N N 14 PWF CAN OAQ SING N N 15 PWF CAN CAO SING N N 16 PWF CAO CAU SING N N 17 PWF CAU CAJ DOUB Y N 18 PWF CAU CAI SING Y N 19 PWF CAJ CAH SING Y N 20 PWF CAI CAG DOUB Y N 21 PWF CAH CAF DOUB Y N 22 PWF CAG CAF SING Y N 23 PWF CAA H1 SING N N 24 PWF CAA H2 SING N N 25 PWF CAA H3 SING N N 26 PWF CAM H4 SING N N 27 PWF OAC H5 SING N N 28 PWF CAL H6 SING N N 29 PWF CAK H7 SING N N 30 PWF CAE H8 SING N N 31 PWF CAD H10 SING N N 32 PWF CAN H12 SING N N 33 PWF CAN H13 SING N N 34 PWF CAO H14 SING N N 35 PWF CAO H15 SING N N 36 PWF CAI H16 SING N N 37 PWF CAG H17 SING N N 38 PWF CAF H18 SING N N 39 PWF CAH H19 SING N N 40 PWF CAJ H20 SING N N 41 # 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 PWF SMILES ACDLabs 12.01 "O=C(OCCc1ccccc1)\C=C\c2cc(OC)c(O)cc2" PWF InChI InChI 1.03 "InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+" PWF InChIKey InChI 1.03 CZQNYPBIOHVQQN-CSKARUKUSA-N PWF SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1O)\C=C\C(=O)OCCc2ccccc2" PWF SMILES CACTVS 3.385 "COc1cc(ccc1O)C=CC(=O)OCCc2ccccc2" PWF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)/C=C/C(=O)OCCc2ccccc2" PWF SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)C=CC(=O)OCCc2ccccc2" # 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 PWF "SYSTEMATIC NAME" ACDLabs 12.01 "2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate" PWF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-phenylethyl (E)-3-(3-methoxy-4-oxidanyl-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 PWF "Create component" 2014-03-28 PDBJ PWF "Initial release" 2014-11-26 RCSB #