data_FGN # _chem_comp.id FGN _chem_comp.name "(~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 Cl2 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-28 _chem_comp.pdbx_modified_date 2018-08-10 _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 338.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FGN _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 6GXW _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 FGN C1 C1 C 0 1 N N N 45.781 33.706 84.772 3.658 0.150 0.000 C1 FGN 1 FGN C2 C2 C 0 1 N N N 45.110 34.678 85.391 2.331 -0.099 -0.000 C2 FGN 2 FGN C3 C3 C 0 1 Y N N 43.973 35.440 84.853 1.843 -1.485 -0.002 C3 FGN 3 FGN C4 C4 C 0 1 Y N N 43.486 35.179 83.565 2.750 -2.550 0.003 C4 FGN 4 FGN C5 C5 C 0 1 Y N N 42.391 35.865 83.069 2.285 -3.847 0.002 C5 FGN 5 FGN C6 C6 C 0 1 Y N N 41.760 36.816 83.841 0.923 -4.102 -0.004 C6 FGN 6 FGN C7 C7 C 0 1 Y N N 42.223 37.102 85.116 0.016 -3.060 -0.009 C7 FGN 7 FGN C8 C8 C 0 1 Y N N 43.328 36.424 85.616 0.464 -1.748 -0.002 C8 FGN 8 FGN C9 C9 C 0 1 N N N 43.081 37.442 87.777 -1.812 -1.069 -0.002 C9 FGN 9 FGN O1 O1 O 0 1 N N N 43.868 36.672 86.853 -0.426 -0.724 -0.001 O1 FGN 10 FGN C10 C10 C 0 1 Y N N 43.979 38.481 88.397 -2.643 0.188 -0.000 C10 FGN 11 FGN C11 C11 C 0 1 Y N N 44.077 38.631 89.791 -3.024 0.767 -1.197 C11 FGN 12 FGN C12 C12 C 0 1 Y N N 44.837 39.623 90.387 -3.787 1.921 -1.196 C12 FGN 13 FGN C13 C13 C 0 1 Y N N 45.536 40.512 89.593 -4.169 2.496 0.002 C13 FGN 14 FGN C14 C14 C 0 1 Y N N 45.484 40.405 88.216 -3.788 1.918 1.199 C14 FGN 15 FGN C15 C15 C 0 1 Y N N 44.723 39.401 87.639 -3.029 0.761 1.198 C15 FGN 16 FGN N N1 N 0 1 N N N 47.160 31.795 84.770 5.468 1.777 0.002 N FGN 17 FGN C C16 C 0 1 N N N 46.686 32.793 85.506 4.143 1.529 0.002 C FGN 18 FGN O O2 O 0 1 N N N 46.933 32.908 86.721 3.351 2.453 0.002 O FGN 19 FGN O2 O3 O 0 1 N N N 46.840 30.481 85.102 5.938 3.113 0.003 O2 FGN 20 FGN CL CL1 CL 0 0 N N N 43.212 37.545 90.833 -2.545 0.045 -2.702 CL FGN 21 FGN CL1 CL2 CL 0 0 N N N 44.720 39.289 85.906 -2.551 0.036 2.701 CL1 FGN 22 FGN H1 H1 H 0 1 N N N 45.661 33.581 83.706 4.361 -0.670 0.004 H1 FGN 23 FGN H2 H2 H 0 1 N N N 45.435 34.932 86.389 1.628 0.721 0.001 H2 FGN 24 FGN H3 H3 H 0 1 N N N 43.971 34.434 82.952 3.812 -2.357 0.008 H3 FGN 25 FGN H4 H4 H 0 1 N N N 42.030 35.654 82.073 2.985 -4.669 0.005 H4 FGN 26 FGN H5 H5 H 0 1 N N N 40.901 37.341 83.451 0.568 -5.122 -0.006 H5 FGN 27 FGN H6 H6 H 0 1 N N N 41.727 37.849 85.718 -1.044 -3.268 -0.014 H6 FGN 28 FGN H7 H7 H 0 1 N N N 42.254 37.933 87.244 -2.041 -1.655 -0.892 H7 FGN 29 FGN H8 H8 H 0 1 N N N 42.674 36.785 88.560 -2.041 -1.657 0.888 H8 FGN 30 FGN H9 H9 H 0 1 N N N 44.883 39.701 91.463 -4.085 2.373 -2.130 H9 FGN 31 FGN H10 H10 H 0 1 N N N 46.125 41.293 90.050 -4.765 3.397 0.003 H10 FGN 32 FGN H11 H11 H 0 1 N N N 46.032 41.098 87.595 -4.085 2.368 2.134 H11 FGN 33 FGN H12 H12 H 0 1 N N N 47.744 31.986 83.981 6.100 1.041 0.001 H12 FGN 34 FGN H13 H13 H 0 1 N N N 46.624 30.431 86.026 6.902 3.191 0.004 H13 FGN 35 # 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 FGN C5 C4 DOUB Y N 1 FGN C5 C6 SING Y N 2 FGN C4 C3 SING Y N 3 FGN C6 C7 DOUB Y N 4 FGN N O2 SING N N 5 FGN N C SING N N 6 FGN C1 C2 DOUB N E 7 FGN C1 C SING N N 8 FGN C3 C2 SING N N 9 FGN C3 C8 DOUB Y N 10 FGN C7 C8 SING Y N 11 FGN C O DOUB N N 12 FGN C8 O1 SING N N 13 FGN CL1 C15 SING N N 14 FGN O1 C9 SING N N 15 FGN C15 C14 DOUB Y N 16 FGN C15 C10 SING Y N 17 FGN C9 C10 SING N N 18 FGN C14 C13 SING Y N 19 FGN C10 C11 DOUB Y N 20 FGN C13 C12 DOUB Y N 21 FGN C11 C12 SING Y N 22 FGN C11 CL SING N N 23 FGN C1 H1 SING N N 24 FGN C2 H2 SING N N 25 FGN C4 H3 SING N N 26 FGN C5 H4 SING N N 27 FGN C6 H5 SING N N 28 FGN C7 H6 SING N N 29 FGN C9 H7 SING N N 30 FGN C9 H8 SING N N 31 FGN C12 H9 SING N N 32 FGN C13 H10 SING N N 33 FGN C14 H11 SING N N 34 FGN N H12 SING N N 35 FGN O2 H13 SING N N 36 # 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 FGN InChI InChI 1.03 "InChI=1S/C16H13Cl2NO3/c17-13-5-3-6-14(18)12(13)10-22-15-7-2-1-4-11(15)8-9-16(20)19-21/h1-9,21H,10H2,(H,19,20)/b9-8+" FGN InChIKey InChI 1.03 YTQRIEFQVODUBZ-CMDGGOBGSA-N FGN SMILES_CANONICAL CACTVS 3.385 "ONC(=O)\C=C\c1ccccc1OCc2c(Cl)cccc2Cl" FGN SMILES CACTVS 3.385 "ONC(=O)C=Cc1ccccc1OCc2c(Cl)cccc2Cl" FGN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)/C=C/C(=O)NO)OCc2c(cccc2Cl)Cl" FGN SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C=CC(=O)NO)OCc2c(cccc2Cl)Cl" # 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 FGN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FGN "Create component" 2018-06-28 EBI FGN "Initial release" 2018-08-15 RCSB #