data_WF3 # _chem_comp.id WF3 _chem_comp.name "methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 F3 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-30 _chem_comp.pdbx_modified_date 2012-06-29 _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 432.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WF3 _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 3TGU _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 WF3 C1 C1 C 0 1 N N N 45.429 143.423 94.768 4.678 2.096 3.140 C1 WF3 1 WF3 O2 O2 O 0 1 N N N 45.884 144.087 93.563 4.269 1.264 2.022 O2 WF3 2 WF3 C3 C3 C 0 1 N N N 46.655 145.217 93.588 3.935 1.896 0.878 C3 WF3 3 WF3 O4 O4 O 0 1 N N N 47.280 145.432 94.615 3.984 3.110 0.817 O4 WF3 4 WF3 C5 C5 C 0 1 N N N 46.781 146.226 92.461 3.512 1.120 -0.291 C5 WF3 5 WF3 C6 C6 C 0 1 N N N 45.618 146.365 91.465 3.176 1.755 -1.442 C6 WF3 6 WF3 O7 O7 O 0 1 N N N 45.759 147.068 90.319 2.787 1.042 -2.516 O7 WF3 7 WF3 C8 C8 C 0 1 N N N 44.516 147.034 89.607 2.442 1.788 -3.713 C8 WF3 8 WF3 C9 C9 C 0 1 Y N N 47.917 147.067 92.357 3.452 -0.360 -0.217 C9 WF3 9 WF3 C10 C10 C 0 1 Y N N 47.819 148.329 93.041 4.627 -1.110 -0.243 C10 WF3 10 WF3 C11 C11 C 0 1 Y N N 48.903 149.262 92.997 4.565 -2.487 -0.174 C11 WF3 11 WF3 C12 C12 C 0 1 Y N N 50.098 148.953 92.272 3.340 -3.123 -0.078 C12 WF3 12 WF3 C13 C13 C 0 1 Y N N 50.218 147.710 91.592 2.171 -2.384 -0.051 C13 WF3 13 WF3 C14 C14 C 0 1 Y N N 49.146 146.741 91.613 2.221 -1.006 -0.115 C14 WF3 14 WF3 C15 C15 C 0 1 N N N 49.289 145.525 90.938 0.947 -0.202 -0.085 C15 WF3 15 WF3 O16 O16 O 0 1 N N N 50.613 144.955 90.969 -0.172 -1.086 0.010 O16 WF3 16 WF3 C17 C17 C 0 1 Y N N 50.846 143.763 90.341 -1.403 -0.520 0.048 C17 WF3 17 WF3 C18 C18 C 0 1 Y N N 52.215 143.353 90.150 -2.542 -1.335 0.141 C18 WF3 18 WF3 C19 C19 C 0 1 N N N 53.406 144.220 90.631 -2.385 -2.833 0.200 C19 WF3 19 WF3 F20 F20 F 0 1 N N N 53.272 144.504 91.927 -2.270 -3.238 1.534 F20 WF3 20 WF3 F21 F21 F 0 1 N N N 54.541 143.559 90.459 -3.505 -3.441 -0.378 F21 WF3 21 WF3 F22 F22 F 0 1 N N N 53.477 145.357 89.939 -1.235 -3.209 -0.503 F22 WF3 22 WF3 N23 N23 N 0 1 Y N N 52.458 142.148 89.521 -3.741 -0.805 0.179 N23 WF3 23 WF3 C24 C24 C 0 1 Y N N 51.461 141.335 89.073 -3.884 0.525 0.128 C24 WF3 24 WF3 C25 C25 C 0 1 Y N N 51.771 140.103 88.434 -5.157 1.118 0.167 C25 WF3 25 WF3 C26 C26 C 0 1 Y N N 50.693 139.284 87.984 -5.272 2.474 0.113 C26 WF3 26 WF3 C27 C27 C 0 1 N N N 51.000 137.951 87.297 -6.640 3.105 0.156 C27 WF3 27 WF3 C28 C28 C 0 1 Y N N 49.320 139.687 88.166 -4.143 3.285 0.021 C28 WF3 28 WF3 C29 C29 C 0 1 Y N N 49.006 140.927 88.808 -2.894 2.745 -0.020 C29 WF3 29 WF3 C30 C30 C 0 1 Y N N 50.084 141.745 89.260 -2.736 1.350 0.033 C30 WF3 30 WF3 N31 N31 N 0 1 Y N N 49.839 142.939 89.886 -1.520 0.792 0.002 N31 WF3 31 WF3 H1 H1 H 0 1 N N N 44.828 142.542 94.497 3.865 2.773 3.405 H1 WF3 32 WF3 H1A H1A H 0 1 N N N 46.299 143.105 95.362 4.919 1.464 3.994 H1A WF3 33 WF3 H1B H1B H 0 1 N N N 44.815 144.118 95.360 5.556 2.677 2.858 H1B WF3 34 WF3 H6 H6 H 0 1 N N N 44.672 145.893 91.685 3.219 2.833 -1.496 H6 WF3 35 WF3 H8 H8 H 0 1 N N N 44.614 147.602 88.670 1.614 2.463 -3.495 H8 WF3 36 WF3 H8A H8A H 0 1 N N N 44.254 145.991 89.377 3.305 2.367 -4.042 H8A WF3 37 WF3 H8B H8B H 0 1 N N N 43.726 147.483 90.227 2.148 1.095 -4.501 H8B WF3 38 WF3 H10 H10 H 0 1 N N N 46.922 148.573 93.591 5.583 -0.615 -0.319 H10 WF3 39 WF3 H11 H11 H 0 1 N N N 48.819 150.206 93.515 5.475 -3.069 -0.194 H11 WF3 40 WF3 H12 H12 H 0 1 N N N 50.910 149.665 92.241 3.297 -4.201 -0.023 H12 WF3 41 WF3 H13 H13 H 0 1 N N N 51.125 147.486 91.051 1.218 -2.886 0.023 H13 WF3 42 WF3 H15 H15 H 0 1 N N N 48.605 144.802 91.407 0.958 0.465 0.777 H15 WF3 43 WF3 H15A H15A H 0 0 N N N 49.026 145.697 89.884 0.868 0.386 -0.999 H15A WF3 44 WF3 H25 H25 H 0 1 N N N 52.797 139.795 88.293 -6.041 0.501 0.238 H25 WF3 45 WF3 H27 H27 H 0 1 N N N 51.054 137.153 88.052 -6.917 3.302 1.191 H27 WF3 46 WF3 H27A H27A H 0 0 N N N 50.203 137.719 86.575 -6.624 4.042 -0.401 H27A WF3 47 WF3 H27B H27B H 0 0 N N N 51.963 138.023 86.770 -7.366 2.428 -0.293 H27B WF3 48 WF3 H28 H28 H 0 1 N N N 48.523 139.048 87.815 -4.261 4.358 -0.020 H28 WF3 49 WF3 H29 H29 H 0 1 N N N 47.980 141.235 88.947 -2.028 3.387 -0.092 H29 WF3 50 # 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 WF3 O2 C1 SING N N 1 WF3 C1 H1 SING N N 2 WF3 C1 H1A SING N N 3 WF3 C1 H1B SING N N 4 WF3 O2 C3 SING N N 5 WF3 C5 C3 SING N N 6 WF3 C3 O4 DOUB N N 7 WF3 C6 C5 DOUB N E 8 WF3 C9 C5 SING N N 9 WF3 O7 C6 SING N N 10 WF3 C6 H6 SING N N 11 WF3 C8 O7 SING N N 12 WF3 C8 H8 SING N N 13 WF3 C8 H8A SING N N 14 WF3 C8 H8B SING N N 15 WF3 C14 C9 DOUB Y N 16 WF3 C9 C10 SING Y N 17 WF3 C11 C10 DOUB Y N 18 WF3 C10 H10 SING N N 19 WF3 C12 C11 SING Y N 20 WF3 C11 H11 SING N N 21 WF3 C13 C12 DOUB Y N 22 WF3 C12 H12 SING N N 23 WF3 C13 C14 SING Y N 24 WF3 C13 H13 SING N N 25 WF3 C15 C14 SING N N 26 WF3 C15 O16 SING N N 27 WF3 C15 H15 SING N N 28 WF3 C15 H15A SING N N 29 WF3 C17 O16 SING N N 30 WF3 N31 C17 DOUB Y N 31 WF3 C18 C17 SING Y N 32 WF3 N23 C18 DOUB Y N 33 WF3 C18 C19 SING N N 34 WF3 F22 C19 SING N N 35 WF3 F21 C19 SING N N 36 WF3 C19 F20 SING N N 37 WF3 C24 N23 SING Y N 38 WF3 C25 C24 DOUB Y N 39 WF3 C24 C30 SING Y N 40 WF3 C26 C25 SING Y N 41 WF3 C25 H25 SING N N 42 WF3 C27 C26 SING N N 43 WF3 C26 C28 DOUB Y N 44 WF3 C27 H27 SING N N 45 WF3 C27 H27A SING N N 46 WF3 C27 H27B SING N N 47 WF3 C28 C29 SING Y N 48 WF3 C28 H28 SING N N 49 WF3 C29 C30 DOUB Y N 50 WF3 C29 H29 SING N N 51 WF3 C30 N31 SING Y N 52 # 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 WF3 SMILES ACDLabs 12.01 "O=C(OC)\C(=C\OC)c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C" WF3 InChI InChI 1.03 "InChI=1S/C22H19F3N2O4/c1-13-8-9-17-18(10-13)26-19(22(23,24)25)20(27-17)31-11-14-6-4-5-7-15(14)16(12-29-2)21(28)30-3/h4-10,12H,11H2,1-3H3/b16-12+" WF3 InChIKey InChI 1.03 GJLNLJPTCNQCFH-FOWTUZBSSA-N WF3 SMILES_CANONICAL CACTVS 3.370 "CO\C=C(\C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F" WF3 SMILES CACTVS 3.370 "COC=C(C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F" WF3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1ccc2c(c1)nc(c(n2)OCc3ccccc3/C(=C\OC)/C(=O)OC)C(F)(F)F" WF3 SMILES "OpenEye OEToolkits" 1.7.2 "Cc1ccc2c(c1)nc(c(n2)OCc3ccccc3C(=COC)C(=O)OC)C(F)(F)F" # 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 WF3 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate" WF3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "methyl (E)-3-methoxy-2-[2-[[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]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 WF3 "Create component" 2011-08-30 RCSB #