data_JA3 # _chem_comp.id JA3 _chem_comp.name "5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 F2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-26 _chem_comp.pdbx_modified_date 2015-02-27 _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 251.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JA3 _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 4D44 _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 JA3 F1 F1 F 0 1 N N N -21.458 2.514 -44.480 1.901 -2.327 -0.462 F1 JA3 1 JA3 C8 C8 C 0 1 Y N N -21.224 3.006 -43.230 1.712 -0.995 -0.339 C8 JA3 2 JA3 C9 C9 C 0 1 Y N N -19.972 2.829 -42.661 2.802 -0.142 -0.311 C9 JA3 3 JA3 C10 C10 C 0 1 N N N -18.829 2.177 -43.399 4.198 -0.701 -0.418 C10 JA3 4 JA3 C11 C11 C 0 1 N N N -18.196 3.103 -44.407 4.635 -1.244 0.944 C11 JA3 5 JA3 C12 C12 C 0 1 Y N N -19.775 3.318 -41.366 2.613 1.222 -0.186 C12 JA3 6 JA3 C C C 0 1 Y N N -20.802 3.957 -40.676 1.332 1.738 -0.088 C JA3 7 JA3 O O O 0 1 N N N -20.609 4.541 -39.444 1.145 3.080 0.035 O JA3 8 JA3 C7 C7 C 0 1 Y N N -22.267 3.593 -42.564 0.429 -0.484 -0.246 C7 JA3 9 JA3 C1 C1 C 0 1 Y N N -22.063 4.066 -41.282 0.235 0.882 -0.115 C1 JA3 10 JA3 O1 O1 O 0 1 N N N -23.114 4.611 -40.565 -1.025 1.385 -0.018 O1 JA3 11 JA3 C2 C2 C 0 1 Y N N -23.214 5.986 -40.643 -2.068 0.525 -0.160 C2 JA3 12 JA3 C6 C6 C 0 1 Y N N -24.161 6.605 -39.883 -2.550 -0.185 0.934 C6 JA3 13 JA3 F F F 0 1 N N N -24.991 5.831 -39.167 -1.977 -0.018 2.146 F JA3 14 JA3 N N N 0 1 Y N N -24.301 7.946 -39.873 -3.563 -1.020 0.800 N JA3 15 JA3 C5 C5 C 0 1 Y N N -23.432 8.669 -40.602 -4.153 -1.214 -0.364 C5 JA3 16 JA3 C4 C4 C 0 1 Y N N -22.431 8.108 -41.359 -3.729 -0.545 -1.495 C4 JA3 17 JA3 C3 C3 C 0 1 Y N N -22.334 6.731 -41.400 -2.671 0.347 -1.399 C3 JA3 18 JA3 H7 H7 H 0 1 N N N -23.235 3.685 -43.034 -0.421 -1.150 -0.272 H7 JA3 19 JA3 H101 H101 H 0 0 N N N -18.064 1.873 -42.669 4.210 -1.507 -1.152 H101 JA3 20 JA3 H102 H102 H 0 0 N N N -19.208 1.288 -43.925 4.882 0.087 -0.732 H102 JA3 21 JA3 H12 H12 H 0 1 N N N -18.811 3.198 -40.893 3.466 1.885 -0.165 H12 JA3 22 JA3 H111 H111 H 0 0 N N N -17.371 2.583 -44.916 5.644 -1.649 0.866 H111 JA3 23 JA3 H112 H112 H 0 0 N N N -18.950 3.409 -45.148 4.622 -0.438 1.677 H112 JA3 24 JA3 H113 H113 H 0 0 N N N -17.806 3.993 -43.892 3.951 -2.032 1.258 H113 JA3 25 JA3 H H H 0 1 N N N -21.425 4.921 -39.142 1.054 3.543 -0.809 H JA3 26 JA3 H3 H3 H 0 1 N N N -21.586 6.248 -42.011 -2.323 0.887 -2.266 H3 JA3 27 JA3 H5 H5 H 0 1 N N N -23.525 9.745 -40.592 -4.979 -1.906 -0.433 H5 JA3 28 JA3 H4 H4 H 0 1 N N N -21.738 8.728 -41.908 -4.218 -0.712 -2.444 H4 JA3 29 # 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 JA3 F1 C8 SING N N 1 JA3 C8 C9 SING Y N 2 JA3 C8 C7 DOUB Y N 3 JA3 C9 C10 SING N N 4 JA3 C9 C12 DOUB Y N 5 JA3 C10 C11 SING N N 6 JA3 C12 C SING Y N 7 JA3 C O SING N N 8 JA3 C C1 DOUB Y N 9 JA3 C7 C1 SING Y N 10 JA3 C1 O1 SING N N 11 JA3 O1 C2 SING N N 12 JA3 C2 C6 SING Y N 13 JA3 C2 C3 DOUB Y N 14 JA3 C6 F SING N N 15 JA3 C6 N DOUB Y N 16 JA3 N C5 SING Y N 17 JA3 C5 C4 DOUB Y N 18 JA3 C4 C3 SING Y N 19 JA3 C7 H7 SING N N 20 JA3 C10 H101 SING N N 21 JA3 C10 H102 SING N N 22 JA3 C12 H12 SING N N 23 JA3 C11 H111 SING N N 24 JA3 C11 H112 SING N N 25 JA3 C11 H113 SING N N 26 JA3 O H SING N N 27 JA3 C3 H3 SING N N 28 JA3 C5 H5 SING N N 29 JA3 C4 H4 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 JA3 SMILES ACDLabs 12.01 "Fc2ncccc2Oc1cc(F)c(cc1O)CC" JA3 InChI InChI 1.03 "InChI=1S/C13H11F2NO2/c1-2-8-6-10(17)12(7-9(8)14)18-11-4-3-5-16-13(11)15/h3-7,17H,2H2,1H3" JA3 InChIKey InChI 1.03 BJEMGBNLIALWCL-UHFFFAOYSA-N JA3 SMILES_CANONICAL CACTVS 3.385 "CCc1cc(O)c(Oc2cccnc2F)cc1F" JA3 SMILES CACTVS 3.385 "CCc1cc(O)c(Oc2cccnc2F)cc1F" JA3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1cc(c(cc1F)Oc2cccnc2F)O" JA3 SMILES "OpenEye OEToolkits" 1.7.6 "CCc1cc(c(cc1F)Oc2cccnc2F)O" # 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 JA3 "SYSTEMATIC NAME" ACDLabs 12.01 "5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol" JA3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-ethyl-4-fluoranyl-2-(2-fluoranylpyridin-3-yl)oxy-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JA3 "Create component" 2014-10-26 EBI JA3 "Initial release" 2015-03-04 RCSB #