data_F9A # _chem_comp.id F9A _chem_comp.name "N-{3-[(dimethylamino)methyl]phenyl}-2-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 F3 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 322.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F9A _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 3AEA _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 F9A O O O 0 1 N N N 14.735 26.406 -61.233 0.340 0.334 -0.267 O F9A 1 F9A C1 C1 C 0 1 N N N 12.546 27.116 -59.083 2.454 1.684 -0.250 C1 F9A 2 F9A F1 F1 F 0 1 N N N 13.707 26.622 -58.697 3.426 2.689 -0.296 F1 F9A 3 F9A N1 N1 N 0 1 N N N 14.689 24.149 -61.286 0.138 -1.859 0.022 N1 F9A 4 F9A C2 C2 C 0 1 Y N N 11.868 26.186 -60.054 3.118 0.355 0.004 C2 F9A 5 F9A F2 F2 F 0 1 N N N 12.737 28.280 -59.675 1.548 1.957 0.780 F2 F9A 6 F9A N2 N2 N 0 1 N N N 18.463 20.112 -60.427 -4.152 1.622 0.074 N2 F9A 7 F9A C3 C3 C 0 1 Y N N 12.616 25.358 -61.055 2.347 -0.806 0.092 C3 F9A 8 F9A F3 F3 F 0 1 N N N 11.783 27.286 -58.017 1.772 1.639 -1.471 F3 F9A 9 F9A C4 C4 C 0 1 Y N N 11.885 24.530 -61.909 2.970 -2.033 0.327 C4 F9A 10 F9A C5 C5 C 0 1 Y N N 10.495 24.477 -61.837 4.340 -2.091 0.471 C5 F9A 11 F9A C6 C6 C 0 1 Y N N 9.799 25.251 -60.910 5.098 -0.937 0.383 C6 F9A 12 F9A C7 C7 C 0 1 Y N N 10.476 26.094 -60.030 4.488 0.282 0.145 C7 F9A 13 F9A C8 C8 C 0 1 N N N 14.116 25.352 -61.196 0.879 -0.736 -0.063 C8 F9A 14 F9A C9 C9 C 0 1 Y N N 16.005 23.855 -61.425 -1.258 -1.780 -0.014 C9 F9A 15 F9A C10 C10 C 0 1 Y N N 16.344 22.505 -61.493 -1.907 -0.683 0.538 C10 F9A 16 F9A C11 C11 C 0 1 Y N N 17.672 22.109 -61.632 -3.286 -0.608 0.501 C11 F9A 17 F9A C12 C12 C 0 1 Y N N 18.675 23.075 -61.710 -4.019 -1.624 -0.085 C12 F9A 18 F9A C13 C13 C 0 1 Y N N 18.344 24.429 -61.643 -3.375 -2.717 -0.635 C13 F9A 19 F9A C14 C14 C 0 1 Y N N 17.012 24.820 -61.500 -1.997 -2.796 -0.606 C14 F9A 20 F9A C15 C15 C 0 1 N N N 18.006 20.633 -61.709 -3.991 0.581 1.099 C15 F9A 21 F9A C16 C16 C 0 1 N N N 17.505 19.815 -59.371 -5.061 1.176 -0.990 C16 F9A 22 F9A C17 C17 C 0 1 N N N 19.884 19.880 -60.210 -4.618 2.881 0.671 C17 F9A 23 F9A HN1 HN1 H 0 1 N N N 14.069 23.366 -61.246 0.573 -2.721 0.108 HN1 F9A 24 F9A H4 H4 H 0 1 N N N 12.404 23.922 -62.635 2.380 -2.935 0.396 H4 F9A 25 F9A H5 H5 H 0 1 N N N 9.950 23.829 -62.507 4.823 -3.040 0.654 H5 F9A 26 F9A H6 H6 H 0 1 N N N 8.721 25.197 -60.873 6.171 -0.988 0.497 H6 F9A 27 F9A H7 H7 H 0 1 N N N 9.915 26.684 -59.320 5.086 1.179 0.073 H7 F9A 28 F9A H10 H10 H 0 1 N N N 15.567 21.757 -61.437 -1.335 0.110 0.995 H10 F9A 29 F9A H12 H12 H 0 1 N N N 19.707 22.775 -61.822 -5.097 -1.563 -0.112 H12 F9A 30 F9A H13 H13 H 0 1 N N N 19.121 25.177 -61.702 -3.951 -3.509 -1.091 H13 F9A 31 F9A H14 H14 H 0 1 N N N 16.760 25.869 -61.447 -1.495 -3.648 -1.040 H14 F9A 32 F9A H15 H15 H 0 1 N N N 18.805 20.491 -62.452 -3.402 0.975 1.927 H15 F9A 33 F9A H15A H15A H 0 0 N N N 17.103 20.083 -62.011 -4.972 0.276 1.464 H15A F9A 34 F9A H16 H16 H 0 1 N N N 18.039 19.434 -58.488 -6.038 0.951 -0.564 H16 F9A 35 F9A H16A H16A H 0 0 N N N 16.959 20.732 -59.103 -5.162 1.965 -1.736 H16A F9A 36 F9A H16B H16B H 0 0 N N N 16.793 19.055 -59.725 -4.656 0.280 -1.462 H16B F9A 37 F9A H17 H17 H 0 1 N N N 20.041 19.489 -59.194 -3.892 3.224 1.407 H17 F9A 38 F9A H17A H17A H 0 0 N N N 20.252 19.149 -60.945 -4.729 3.633 -0.109 H17A F9A 39 F9A H17B H17B H 0 0 N N N 20.432 20.827 -60.327 -5.580 2.718 1.158 H17B F9A 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 F9A O C8 DOUB N N 1 F9A C1 F1 SING N N 2 F9A C1 C2 SING N N 3 F9A C1 F2 SING N N 4 F9A C1 F3 SING N N 5 F9A N1 C8 SING N N 6 F9A N1 C9 SING N N 7 F9A C2 C3 DOUB Y N 8 F9A C2 C7 SING Y N 9 F9A N2 C15 SING N N 10 F9A N2 C16 SING N N 11 F9A N2 C17 SING N N 12 F9A C3 C4 SING Y N 13 F9A C3 C8 SING N N 14 F9A C4 C5 DOUB Y N 15 F9A C5 C6 SING Y N 16 F9A C6 C7 DOUB Y N 17 F9A C9 C10 DOUB Y N 18 F9A C9 C14 SING Y N 19 F9A C10 C11 SING Y N 20 F9A C11 C12 DOUB Y N 21 F9A C11 C15 SING N N 22 F9A C12 C13 SING Y N 23 F9A C13 C14 DOUB Y N 24 F9A N1 HN1 SING N N 25 F9A C4 H4 SING N N 26 F9A C5 H5 SING N N 27 F9A C6 H6 SING N N 28 F9A C7 H7 SING N N 29 F9A C10 H10 SING N N 30 F9A C12 H12 SING N N 31 F9A C13 H13 SING N N 32 F9A C14 H14 SING N N 33 F9A C15 H15 SING N N 34 F9A C15 H15A SING N N 35 F9A C16 H16 SING N N 36 F9A C16 H16A SING N N 37 F9A C16 H16B SING N N 38 F9A C17 H17 SING N N 39 F9A C17 H17A SING N N 40 F9A C17 H17B 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 F9A SMILES_CANONICAL CACTVS 3.352 "CN(C)Cc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1" F9A SMILES CACTVS 3.352 "CN(C)Cc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1" F9A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)Cc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F" F9A SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)Cc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F" F9A InChI InChI 1.03 "InChI=1S/C17H17F3N2O/c1-22(2)11-12-6-5-7-13(10-12)21-16(23)14-8-3-4-9-15(14)17(18,19)20/h3-10H,11H2,1-2H3,(H,21,23)" F9A InChIKey InChI 1.03 JOBMMUWJHLRXCZ-UHFFFAOYSA-N # 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 F9A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[3-(dimethylaminomethyl)phenyl]-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 F9A "Create component" 2010-02-22 PDBJ F9A "Modify aromatic_flag" 2011-06-04 RCSB F9A "Modify descriptor" 2011-06-04 RCSB #