data_HUY # _chem_comp.id HUY _chem_comp.name "1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 F3 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-23 _chem_comp.pdbx_modified_date 2019-01-04 _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 279.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HUY _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 6E5G _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 HUY C3 C1 C 0 1 N N N 23.605 -7.321 16.029 3.057 -2.996 0.405 C3 HUY 1 HUY C4 C2 C 0 1 N N N 24.498 -7.329 17.261 2.284 -1.789 -0.063 C4 HUY 2 HUY O1 O1 O 0 1 N N N 25.581 -6.852 17.213 1.122 -1.904 -0.392 O1 HUY 3 HUY C5 C3 C 0 1 Y N N 23.985 -7.941 18.561 2.937 -0.477 -0.119 C5 HUY 4 HUY C6 C4 C 0 1 Y N N 22.800 -7.501 19.128 4.251 -0.323 0.338 C6 HUY 5 HUY C7 C5 C 0 1 Y N N 22.353 -8.068 20.311 4.857 0.912 0.282 C7 HUY 6 HUY C8 C6 C 0 1 Y N N 23.093 -9.070 20.921 4.173 2.006 -0.226 C8 HUY 7 HUY C9 C7 C 0 1 Y N N 24.277 -9.510 20.351 2.877 1.873 -0.681 C9 HUY 8 HUY C10 C8 C 0 1 Y N N 24.719 -8.943 19.167 2.248 0.635 -0.639 C10 HUY 9 HUY N2 N1 N 0 1 N N N 25.955 -9.370 18.544 0.948 0.496 -1.102 N2 HUY 10 HUY C11 C9 C 0 1 Y N N 26.342 -10.763 18.441 -0.119 0.494 -0.200 C11 HUY 11 HUY C12 C10 C 0 1 Y N N 27.425 -11.205 19.182 0.107 0.757 1.145 C12 HUY 12 HUY C13 C11 C 0 1 Y N N 27.827 -12.528 19.098 -0.949 0.754 2.035 C13 HUY 13 HUY C14 C12 C 0 1 Y N N 27.150 -13.401 18.263 -2.231 0.490 1.588 C14 HUY 14 HUY C15 C13 C 0 1 Y N N 26.067 -12.967 17.517 -2.459 0.228 0.250 C15 HUY 15 HUY C16 C14 C 0 1 N N N 25.348 -13.968 16.609 -3.859 -0.053 -0.234 C16 HUY 16 HUY F1 F1 F 0 1 N N N 25.778 -13.845 15.318 -3.993 0.388 -1.555 F1 HUY 17 HUY F2 F2 F 0 1 N N N 24.000 -13.756 16.668 -4.105 -1.429 -0.175 F2 HUY 18 HUY F3 F3 F 0 1 N N N 25.634 -15.236 17.024 -4.777 0.620 0.578 F3 HUY 19 HUY C17 C15 C 0 1 Y N N 25.663 -11.640 17.602 -1.409 0.235 -0.646 C17 HUY 20 HUY H1 H1 H 0 1 N N N 24.133 -6.833 15.196 4.076 -2.700 0.656 H1 HUY 21 HUY H2 H2 H 0 1 N N N 23.357 -8.356 15.750 2.574 -3.418 1.286 H2 HUY 22 HUY H3 H3 H 0 1 N N N 22.680 -6.769 16.250 3.080 -3.742 -0.389 H3 HUY 23 HUY H4 H4 H 0 1 N N N 22.227 -6.720 18.650 4.788 -1.171 0.735 H4 HUY 24 HUY H5 H5 H 0 1 N N N 21.429 -7.730 20.757 5.870 1.029 0.636 H5 HUY 25 HUY H6 H6 H 0 1 N N N 22.745 -9.509 21.844 4.658 2.970 -0.265 H6 HUY 26 HUY H7 H7 H 0 1 N N N 24.852 -10.291 20.827 2.353 2.731 -1.075 H7 HUY 27 HUY H8 H8 H 0 1 N N N 26.567 -8.674 18.169 0.779 0.401 -2.053 H8 HUY 28 HUY H9 H9 H 0 1 N N N 27.956 -10.519 19.825 1.108 0.963 1.495 H9 HUY 29 HUY H10 H10 H 0 1 N N N 28.666 -12.877 19.682 -0.774 0.959 3.081 H10 HUY 30 HUY H11 H11 H 0 1 N N N 27.470 -14.430 18.193 -3.055 0.489 2.286 H11 HUY 31 HUY H12 H12 H 0 1 N N N 24.824 -11.291 17.018 -1.588 0.029 -1.691 H12 HUY 32 # 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 HUY F1 C16 SING N N 1 HUY C3 C4 SING N N 2 HUY C16 F2 SING N N 3 HUY C16 F3 SING N N 4 HUY C16 C15 SING N N 5 HUY O1 C4 DOUB N N 6 HUY C4 C5 SING N N 7 HUY C15 C17 DOUB Y N 8 HUY C15 C14 SING Y N 9 HUY C17 C11 SING Y N 10 HUY C14 C13 DOUB Y N 11 HUY C11 N2 SING N N 12 HUY C11 C12 DOUB Y N 13 HUY N2 C10 SING N N 14 HUY C5 C6 DOUB Y N 15 HUY C5 C10 SING Y N 16 HUY C13 C12 SING Y N 17 HUY C6 C7 SING Y N 18 HUY C10 C9 DOUB Y N 19 HUY C7 C8 DOUB Y N 20 HUY C9 C8 SING Y N 21 HUY C3 H1 SING N N 22 HUY C3 H2 SING N N 23 HUY C3 H3 SING N N 24 HUY C6 H4 SING N N 25 HUY C7 H5 SING N N 26 HUY C8 H6 SING N N 27 HUY C9 H7 SING N N 28 HUY N2 H8 SING N N 29 HUY C12 H9 SING N N 30 HUY C13 H10 SING N N 31 HUY C14 H11 SING N N 32 HUY C17 H12 SING N N 33 # 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 HUY SMILES ACDLabs 12.01 "CC(c1ccccc1Nc2cccc(c2)C(F)(F)F)=O" HUY InChI InChI 1.03 "InChI=1S/C15H12F3NO/c1-10(20)13-7-2-3-8-14(13)19-12-6-4-5-11(9-12)15(16,17)18/h2-9,19H,1H3" HUY InChIKey InChI 1.03 IYINOXIKOXORQM-UHFFFAOYSA-N HUY SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F" HUY SMILES CACTVS 3.385 "CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F" HUY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F" HUY SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1ccccc1Nc2cccc(c2)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 HUY "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one" HUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HUY "Create component" 2018-07-23 RCSB HUY "Initial release" 2019-01-09 RCSB #