data_APF # _chem_comp.id APF _chem_comp.name "1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 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 1999-07-08 _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 259.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code APF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1GG6 _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 APF CN2 CN2 C 0 1 N N N 31.300 2.538 38.057 3.763 -0.061 0.721 CN2 APF 1 APF CN1 CN1 C 0 1 N N N 29.932 1.893 38.249 2.414 -0.406 0.146 CN1 APF 2 APF ON1 ON1 O 0 1 N N N 29.837 0.790 38.779 2.238 -1.480 -0.388 ON1 APF 3 APF N3 N3 N 0 1 N N N 28.878 2.578 37.819 1.401 0.480 0.224 N3 APF 4 APF C3 C3 C 0 1 N N S 27.540 1.997 37.760 0.089 0.145 -0.334 C3 APF 5 APF C2 C2 C 0 1 N N N 27.191 1.592 36.309 0.030 0.587 -1.774 C2 APF 6 APF C1 C1 C 0 1 N N N 27.959 0.317 35.823 -0.828 -0.164 -2.758 C1 APF 7 APF C4 C4 C 0 1 N N N 26.507 3.016 38.256 -1.002 0.859 0.463 C4 APF 8 APF O2 O2 O 0 1 N N N 25.839 1.225 36.217 0.671 1.544 -2.139 O2 APF 9 APF F11 F11 F 0 1 N N N 29.270 0.553 35.688 -0.720 0.430 -4.020 F11 APF 10 APF F12 F12 F 0 1 N N N 27.521 -0.131 34.641 -0.400 -1.493 -2.830 F12 APF 11 APF F13 F13 F 0 1 N N N 27.821 -0.706 36.678 -2.162 -0.125 -2.337 F13 APF 12 APF CP1 CP1 C 0 1 Y N N 26.641 3.377 39.710 -0.943 0.417 1.903 CP1 APF 13 APF CP2 CP2 C 0 1 Y N N 26.377 4.676 40.137 -0.155 1.107 2.805 CP2 APF 14 APF CP3 CP3 C 0 1 Y N N 26.463 5.015 41.481 -0.100 0.701 4.126 CP3 APF 15 APF CP4 CP4 C 0 1 Y N N 26.825 4.048 42.419 -0.834 -0.393 4.543 CP4 APF 16 APF CP5 CP5 C 0 1 Y N N 27.094 2.749 42.005 -1.622 -1.081 3.641 CP5 APF 17 APF CP6 CP6 C 0 1 Y N N 27.003 2.421 40.654 -1.680 -0.673 2.321 CP6 APF 18 APF HC21 1HC2 H 0 0 N N N 31.386 3.540 37.575 3.664 0.130 1.790 HC21 APF 19 APF HC22 2HC2 H 0 0 N N N 31.810 2.579 39.047 4.448 -0.894 0.564 HC22 APF 20 APF HC23 3HC2 H 0 0 N N N 31.949 1.823 37.499 4.153 0.827 0.227 HC23 APF 21 APF HN3 HN3 H 0 1 N N N 29.092 3.534 37.538 1.541 1.339 0.652 HN3 APF 22 APF H3 H3 H 0 1 N N N 27.520 1.091 38.409 -0.064 -0.931 -0.279 H3 APF 23 APF H41 1H4 H 0 1 N N N 26.530 3.933 37.623 -0.847 1.937 0.407 H41 APF 24 APF H42 2H4 H 0 1 N N N 25.473 2.660 38.036 -1.978 0.610 0.047 H42 APF 25 APF HP2 HP2 H 0 1 N N N 26.095 5.447 39.400 0.417 1.962 2.479 HP2 APF 26 APF HP3 HP3 H 0 1 N N N 26.244 6.047 41.802 0.515 1.239 4.831 HP3 APF 27 APF HP4 HP4 H 0 1 N N N 26.898 4.310 43.487 -0.791 -0.710 5.575 HP4 APF 28 APF HP5 HP5 H 0 1 N N N 27.378 1.982 42.745 -2.195 -1.937 3.967 HP5 APF 29 APF HP6 HP6 H 0 1 N N N 27.220 1.390 40.327 -2.296 -1.211 1.616 HP6 APF 30 # 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 APF CN2 CN1 SING N N 1 APF CN2 HC21 SING N N 2 APF CN2 HC22 SING N N 3 APF CN2 HC23 SING N N 4 APF CN1 ON1 DOUB N N 5 APF CN1 N3 SING N N 6 APF N3 C3 SING N N 7 APF N3 HN3 SING N N 8 APF C3 C2 SING N N 9 APF C3 C4 SING N N 10 APF C3 H3 SING N N 11 APF C2 C1 SING N N 12 APF C2 O2 DOUB N N 13 APF C1 F11 SING N N 14 APF C1 F12 SING N N 15 APF C1 F13 SING N N 16 APF C4 CP1 SING N N 17 APF C4 H41 SING N N 18 APF C4 H42 SING N N 19 APF CP1 CP2 DOUB Y N 20 APF CP1 CP6 SING Y N 21 APF CP2 CP3 SING Y N 22 APF CP2 HP2 SING N N 23 APF CP3 CP4 DOUB Y N 24 APF CP3 HP3 SING N N 25 APF CP4 CP5 SING Y N 26 APF CP4 HP4 SING N N 27 APF CP5 CP6 DOUB Y N 28 APF CP5 HP5 SING N N 29 APF CP6 HP6 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 APF SMILES ACDLabs 10.04 "FC(F)(F)C(=O)C(NC(=O)C)Cc1ccccc1" APF SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F" APF SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1ccccc1)C(=O)C(F)(F)F" APF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F" APF SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F" APF InChI InChI 1.03 "InChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1" APF InChIKey InChI 1.03 JTIIYPHJIDENCW-JTQLQIEISA-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 APF "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-1-benzyl-3,3,3-trifluoro-2-oxopropyl]acetamide" APF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenyl-butan-2-yl]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 APF "Create component" 1999-07-08 EBI APF "Modify descriptor" 2011-06-04 RCSB #