data_SSY # _chem_comp.id SSY _chem_comp.name "~{N}-(3-ethanoylphenyl)-2,2,2-tris(fluoranyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 F3 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 231.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SSY _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 5R9V _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 SSY C4 C1 C 0 1 Y N N 44.437 94.196 8.933 2.306 2.403 -0.193 C4 SSY 1 SSY C5 C2 C 0 1 Y N N 43.080 94.273 9.312 0.941 2.276 -0.014 C5 SSY 2 SSY C6 C3 C 0 1 Y N N 42.279 95.290 8.738 0.375 1.024 0.194 C6 SSY 3 SSY C7 C4 C 0 1 Y N N 42.843 96.176 7.776 1.178 -0.104 0.223 C7 SSY 4 SSY C8 C5 C 0 1 N N N 40.056 94.559 9.500 -1.659 -0.175 -0.106 C8 SSY 5 SSY N N1 N 0 1 N N N 40.934 95.540 9.130 -1.008 0.903 0.375 N SSY 6 SSY C C6 C 0 1 N N N 46.180 96.669 5.813 4.907 -1.030 -0.123 C SSY 7 SSY O O1 O 0 1 N N N 44.209 97.941 5.979 2.933 -2.266 0.253 O SSY 8 SSY C1 C7 C 0 1 N N N 44.806 96.983 6.376 3.420 -1.170 0.072 C1 SSY 9 SSY C2 C8 C 0 1 Y N N 44.220 96.071 7.418 2.558 0.023 0.043 C2 SSY 10 SSY C3 C9 C 0 1 Y N N 45.023 95.081 8.014 3.116 1.287 -0.172 C3 SSY 11 SSY C9 C10 C 0 1 N N N 38.600 95.063 9.834 -3.160 -0.256 -0.004 C9 SSY 12 SSY F F1 F 0 1 N N N 38.325 96.324 9.474 -3.734 0.819 -0.691 F SSY 13 SSY F1 F2 F 0 1 N N N 38.353 94.985 11.139 -3.601 -1.458 -0.568 F1 SSY 14 SSY F2 F3 F 0 1 N N N 37.630 94.349 9.223 -3.539 -0.206 1.342 F2 SSY 15 SSY O1 O2 O 0 1 N N N 40.309 93.374 9.645 -1.036 -1.079 -0.622 O1 SSY 16 SSY H1 H1 H 0 1 N N N 45.052 93.422 9.369 2.739 3.379 -0.354 H1 SSY 17 SSY H2 H2 H 0 1 N N N 42.663 93.574 10.022 0.312 3.154 -0.036 H2 SSY 18 SSY H3 H3 H 0 1 N N N 42.225 96.932 7.315 0.740 -1.078 0.385 H3 SSY 19 SSY H4 H4 H 0 1 N N N 40.613 96.487 9.135 -1.498 1.595 0.847 H4 SSY 20 SSY H5 H5 H 0 1 N N N 46.451 97.426 5.062 5.375 -2.013 -0.070 H5 SSY 21 SSY H6 H6 H 0 1 N N N 46.920 96.678 6.627 5.106 -0.586 -1.099 H6 SSY 22 SSY H7 H7 H 0 1 N N N 46.165 95.675 5.342 5.318 -0.389 0.658 H7 SSY 23 SSY H8 H8 H 0 1 N N N 46.072 95.003 7.769 4.181 1.390 -0.317 H8 SSY 24 # # 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 SSY C C1 SING N N 1 SSY O C1 DOUB N N 2 SSY C1 C2 SING N N 3 SSY C2 C7 DOUB Y N 4 SSY C2 C3 SING Y N 5 SSY C7 C6 SING Y N 6 SSY C3 C4 DOUB Y N 7 SSY C6 N SING N N 8 SSY C6 C5 DOUB Y N 9 SSY C4 C5 SING Y N 10 SSY N C8 SING N N 11 SSY F2 C9 SING N N 12 SSY F C9 SING N N 13 SSY C8 O1 DOUB N N 14 SSY C8 C9 SING N N 15 SSY C9 F1 SING N N 16 SSY C4 H1 SING N N 17 SSY C5 H2 SING N N 18 SSY C7 H3 SING N N 19 SSY N H4 SING N N 20 SSY C H5 SING N N 21 SSY C H6 SING N N 22 SSY C H7 SING N N 23 SSY C3 H8 SING N N 24 # # 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 SSY InChI InChI 1.03 "InChI=1S/C10H8F3NO2/c1-6(15)7-3-2-4-8(5-7)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)" SSY InChIKey InChI 1.03 QJIHIZOVLAWHFM-UHFFFAOYSA-N SSY SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1cccc(NC(=O)C(F)(F)F)c1" SSY SMILES CACTVS 3.385 "CC(=O)c1cccc(NC(=O)C(F)(F)F)c1" SSY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1cccc(c1)NC(=O)C(F)(F)F" SSY SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1cccc(c1)NC(=O)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id SSY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-(3-ethanoylphenyl)-2,2,2-tris(fluoranyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SSY "Create component" 2020-03-11 RCSB SSY "Initial release" 2020-07-22 RCSB ##