data_FTN # _chem_comp.id FTN _chem_comp.name "N-[3-(1-methylethoxy)phenyl]-2-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 F3 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "flutolanil; N-(3-Isopropoxy-phenyl)-2-trifluoromethylbenzamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-19 _chem_comp.pdbx_modified_date 2021-03-13 _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 323.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FTN _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 3AE8 _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 FTN N N N 0 1 N N N 21.288 -24.264 -61.411 -0.218 -1.719 0.187 N FTN 1 FTN C1 C1 C 0 1 N N N 23.601 -27.185 -59.113 -2.685 1.704 -0.239 C1 FTN 2 FTN F1 F1 F 0 1 N N N 22.722 -26.548 -58.363 -3.701 2.661 -0.341 F1 FTN 3 FTN O1 O1 O 0 1 N N N 21.306 -26.423 -60.787 -0.511 0.456 -0.154 O1 FTN 4 FTN C2 C2 C 0 1 Y N N 24.229 -26.229 -60.092 -3.295 0.350 0.016 C2 FTN 5 FTN F2 F2 F 0 1 N N N 22.993 -28.150 -59.777 -1.956 1.670 -1.433 F2 FTN 6 FTN O2 O2 O 0 1 N N N 17.288 -21.729 -60.983 3.845 0.786 0.597 O2 FTN 7 FTN C3 C3 C 0 1 Y N N 23.417 -25.380 -61.025 -2.475 -0.771 0.155 C3 FTN 8 FTN F3 F3 F 0 1 N N N 24.522 -27.719 -58.331 -1.833 2.039 0.818 F3 FTN 9 FTN C4 C4 C 0 1 Y N N 24.092 -24.524 -61.897 -3.048 -2.022 0.391 C4 FTN 10 FTN C5 C5 C 0 1 Y N N 25.484 -24.464 -61.900 -4.419 -2.143 0.486 C5 FTN 11 FTN C6 C6 C 0 1 Y N N 26.239 -25.255 -61.036 -5.226 -1.027 0.347 C6 FTN 12 FTN C7 C7 C 0 1 Y N N 25.620 -26.128 -60.143 -4.664 0.216 0.119 C7 FTN 13 FTN C8 C8 C 0 1 N N N 21.909 -25.398 -61.064 -1.007 -0.635 0.052 C8 FTN 14 FTN C9 C9 C 0 1 Y N N 19.962 -24.146 -61.676 1.164 -1.606 0.002 C9 FTN 15 FTN C10 C10 C 0 1 Y N N 19.285 -23.019 -61.210 1.825 -0.452 0.396 C10 FTN 16 FTN C11 C11 C 0 1 Y N N 17.924 -22.851 -61.467 3.195 -0.344 0.212 C11 FTN 17 FTN C12 C12 C 0 1 Y N N 17.236 -23.824 -62.198 3.901 -1.389 -0.365 C12 FTN 18 FTN C13 C13 C 0 1 Y N N 17.907 -24.950 -62.673 3.241 -2.538 -0.757 C13 FTN 19 FTN C14 C14 C 0 1 Y N N 19.268 -25.108 -62.416 1.877 -2.652 -0.571 C14 FTN 20 FTN C15 C15 C 0 1 N N N 16.339 -20.964 -61.738 5.239 0.869 0.289 C15 FTN 21 FTN C16 C16 C 0 1 N N N 15.625 -19.992 -60.806 5.415 1.372 -1.145 C16 FTN 22 FTN C17 C17 C 0 1 N N N 17.016 -20.203 -62.872 5.918 1.839 1.258 C17 FTN 23 FTN HN HN H 0 1 N N N 21.846 -23.437 -61.481 -0.608 -2.577 0.416 HN FTN 24 FTN H4 H4 H 0 1 N N N 23.529 -23.901 -62.577 -2.419 -2.894 0.500 H4 FTN 25 FTN H5 H5 H 0 1 N N N 25.986 -23.794 -62.583 -4.863 -3.110 0.668 H5 FTN 26 FTN H6 H6 H 0 1 N N N 27.317 -25.191 -61.059 -6.298 -1.127 0.422 H6 FTN 27 FTN H7 H7 H 0 1 N N N 26.224 -26.733 -59.483 -5.299 1.084 0.015 H7 FTN 28 FTN H10 H10 H 0 1 N N N 19.819 -22.270 -60.645 1.274 0.361 0.845 H10 FTN 29 FTN H12 H12 H 0 1 N N N 16.181 -23.703 -62.395 4.968 -1.305 -0.509 H12 FTN 30 FTN H13 H13 H 0 1 N N N 17.373 -25.699 -63.239 3.793 -3.351 -1.207 H13 FTN 31 FTN H14 H14 H 0 1 N N N 19.789 -25.977 -62.790 1.364 -3.553 -0.874 H14 FTN 32 FTN H15 H15 H 0 1 N N N 15.610 -21.654 -62.188 5.691 -0.118 0.386 H15 FTN 33 FTN H16 H16 H 0 1 N N N 14.895 -19.402 -61.380 6.478 1.436 -1.379 H16 FTN 34 FTN H16A H16A H 0 0 N N N 15.103 -20.556 -60.019 4.931 0.682 -1.835 H16A FTN 35 FTN H16B H16B H 0 0 N N N 16.362 -19.317 -60.346 4.963 2.359 -1.241 H16B FTN 36 FTN H17 H17 H 0 1 N N N 16.262 -19.628 -63.430 5.792 1.480 2.280 H17 FTN 37 FTN H17A H17A H 0 0 N N N 17.767 -19.515 -62.455 6.981 1.901 1.024 H17A FTN 38 FTN H17B H17B H 0 0 N N N 17.508 -20.916 -63.550 5.465 2.825 1.161 H17B FTN 39 # # 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 FTN N C8 SING N N 1 FTN N C9 SING N N 2 FTN C1 F1 SING N N 3 FTN C1 C2 SING N N 4 FTN C1 F2 SING N N 5 FTN C1 F3 SING N N 6 FTN O1 C8 DOUB N N 7 FTN C2 C3 DOUB Y N 8 FTN C2 C7 SING Y N 9 FTN O2 C11 SING N N 10 FTN O2 C15 SING N N 11 FTN C3 C4 SING Y N 12 FTN C3 C8 SING N N 13 FTN C4 C5 DOUB Y N 14 FTN C5 C6 SING Y N 15 FTN C6 C7 DOUB Y N 16 FTN C9 C10 DOUB Y N 17 FTN C9 C14 SING Y N 18 FTN C10 C11 SING Y N 19 FTN C11 C12 DOUB Y N 20 FTN C12 C13 SING Y N 21 FTN C13 C14 DOUB Y N 22 FTN C15 C16 SING N N 23 FTN C15 C17 SING N N 24 FTN N HN SING N N 25 FTN C4 H4 SING N N 26 FTN C5 H5 SING N N 27 FTN C6 H6 SING N N 28 FTN C7 H7 SING N N 29 FTN C10 H10 SING N N 30 FTN C12 H12 SING N N 31 FTN C13 H13 SING N N 32 FTN C14 H14 SING N N 33 FTN C15 H15 SING N N 34 FTN C16 H16 SING N N 35 FTN C16 H16A SING N N 36 FTN C16 H16B SING N N 37 FTN C17 H17 SING N N 38 FTN C17 H17A SING N N 39 FTN C17 H17B SING N N 40 # # 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 FTN SMILES_CANONICAL CACTVS 3.352 "CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1" FTN SMILES CACTVS 3.352 "CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1" FTN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F" FTN SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F" FTN InChI InChI 1.03 "InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)" FTN InChIKey InChI 1.03 PTCGDEVVHUXTMP-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id FTN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FTN "Create component" 2010-02-19 PDBJ FTN "Modify aromatic_flag" 2011-06-04 RCSB FTN "Modify descriptor" 2011-06-04 RCSB FTN "Modify synonyms" 2015-05-26 PDBJ FTN "Modify synonyms" 2021-03-13 RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 FTN flutolanil PDB ? 2 FTN "N-(3-Isopropoxy-phenyl)-2-trifluoromethylbenzamide" PDB ? ##