data_APL # _chem_comp.id APL _chem_comp.name "N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 F3 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-29 _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 277.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code APL _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 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 APL CN2 CN2 C 0 1 N N N 15.908 -10.160 23.373 3.382 0.443 -0.314 CN2 APL 1 APL CN1 CN1 C 0 1 N N N 15.939 -9.695 24.820 1.985 -0.113 -0.402 CN1 APL 2 APL ON1 ON1 O 0 1 N N N 16.832 -10.092 25.572 1.806 -1.239 -0.815 ON1 APL 3 APL N3 N3 N 0 1 N N N 14.967 -8.879 25.227 0.934 0.639 -0.021 N3 APL 4 APL C3 C3 C 0 1 N N S 14.269 -7.974 24.319 -0.424 0.097 -0.106 C3 APL 5 APL C2 C2 C 0 1 N N N 14.997 -6.603 24.265 -1.017 0.421 -1.479 C2 APL 6 APL C1 C1 C 0 1 N N N 14.424 -5.651 23.196 -0.230 -0.320 -2.562 C1 APL 7 APL C4 C4 C 0 1 N N N 12.796 -7.839 24.752 -1.293 0.725 0.985 C4 APL 8 APL OY OY O 0 1 N N N 14.974 -5.919 25.476 -2.384 0.008 -1.517 OY APL 9 APL OX OX O 0 1 N N N 16.331 -6.782 23.844 -0.938 1.828 -1.712 OX APL 10 APL F11 F11 F 0 1 N N N 14.257 -6.290 22.041 -0.859 -0.143 -3.799 F11 APL 11 APL F12 F12 F 0 1 N N N 15.241 -4.617 22.951 1.071 0.188 -2.623 F12 APL 12 APL F13 F13 F 0 1 N N N 13.237 -5.144 23.537 -0.183 -1.684 -2.253 F13 APL 13 APL CP1 CP1 C 0 1 Y N N 12.082 -9.170 24.817 -0.787 0.296 2.338 CP1 APL 14 APL CP2 CP2 C 0 1 Y N N 11.784 -9.878 23.648 0.170 1.052 2.989 CP2 APL 15 APL CP3 CP3 C 0 1 Y N N 11.159 -11.126 23.704 0.634 0.659 4.230 CP3 APL 16 APL CP4 CP4 C 0 1 Y N N 10.827 -11.676 24.939 0.141 -0.488 4.821 CP4 APL 17 APL CP5 CP5 C 0 1 Y N N 11.112 -10.988 26.110 -0.817 -1.243 4.171 CP5 APL 18 APL CP6 CP6 C 0 1 Y N N 11.735 -9.740 26.046 -1.284 -0.848 2.931 CP6 APL 19 APL HC21 1HC2 H 0 0 N N N 15.100 -9.801 22.693 4.094 -0.304 -0.663 HC21 APL 20 APL HC22 2HC2 H 0 0 N N N 16.893 -9.928 22.905 3.457 1.335 -0.936 HC22 APL 21 APL HC23 3HC2 H 0 0 N N N 15.912 -11.274 23.359 3.605 0.703 0.720 HC23 APL 22 APL HN3 HN3 H 0 1 N N N 14.759 -8.946 26.223 1.077 1.539 0.309 HN3 APL 23 APL H3 H3 H 0 1 N N N 14.279 -8.391 23.285 -0.393 -0.983 0.030 H3 APL 24 APL H41 1H4 H 0 1 N N N 12.712 -7.292 25.720 -1.246 1.811 0.906 H41 APL 25 APL H42 2H4 H 0 1 N N N 12.249 -7.123 24.093 -2.325 0.395 0.862 H42 APL 26 APL HY HY H 0 1 N N N 15.419 -5.080 25.443 -2.393 -0.945 -1.355 HY APL 27 APL HX HX H 0 1 N N N 16.776 -5.943 23.811 -0.001 2.065 -1.678 HX APL 28 APL HP2 HP2 H 0 1 N N N 12.045 -9.445 22.667 0.555 1.949 2.527 HP2 APL 29 APL HP3 HP3 H 0 1 N N N 10.928 -11.675 22.775 1.383 1.249 4.738 HP3 APL 30 APL HP4 HP4 H 0 1 N N N 10.335 -12.662 24.990 0.504 -0.796 5.790 HP4 APL 31 APL HP5 HP5 H 0 1 N N N 10.845 -11.430 27.084 -1.202 -2.141 4.632 HP5 APL 32 APL HP6 HP6 H 0 1 N N N 11.956 -9.196 26.979 -2.033 -1.438 2.423 HP6 APL 33 # 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 APL CN2 CN1 SING N N 1 APL CN2 HC21 SING N N 2 APL CN2 HC22 SING N N 3 APL CN2 HC23 SING N N 4 APL CN1 ON1 DOUB N N 5 APL CN1 N3 SING N N 6 APL N3 C3 SING N N 7 APL N3 HN3 SING N N 8 APL C3 C2 SING N N 9 APL C3 C4 SING N N 10 APL C3 H3 SING N N 11 APL C2 C1 SING N N 12 APL C2 OY SING N N 13 APL C2 OX SING N N 14 APL C1 F11 SING N N 15 APL C1 F12 SING N N 16 APL C1 F13 SING N N 17 APL C4 CP1 SING N N 18 APL C4 H41 SING N N 19 APL C4 H42 SING N N 20 APL OY HY SING N N 21 APL OX HX SING N N 22 APL CP1 CP2 DOUB Y N 23 APL CP1 CP6 SING Y N 24 APL CP2 CP3 SING Y N 25 APL CP2 HP2 SING N N 26 APL CP3 CP4 DOUB Y N 27 APL CP3 HP3 SING N N 28 APL CP4 CP5 SING Y N 29 APL CP4 HP4 SING N N 30 APL CP5 CP6 DOUB Y N 31 APL CP5 HP5 SING N N 32 APL CP6 HP6 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 APL SMILES ACDLabs 10.04 "FC(F)(F)C(O)(O)C(NC(=O)C)Cc1ccccc1" APL SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](Cc1ccccc1)C(O)(O)C(F)(F)F" APL SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1ccccc1)C(O)(O)C(F)(F)F" APL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](Cc1ccccc1)C(C(F)(F)F)(O)O" APL SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(Cc1ccccc1)C(C(F)(F)F)(O)O" APL InChI InChI 1.03 "InChI=1S/C12H14F3NO3/c1-8(17)16-10(11(18,19)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10,18-19H,7H2,1H3,(H,16,17)/t10-/m0/s1" APL InChIKey InChI 1.03 NETPVFJEHOGNPJ-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 APL "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-1-benzyl-3,3,3-trifluoro-2,2-dihydroxypropyl]acetamide" APL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-4,4,4-trifluoro-3,3-dihydroxy-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 APL "Create component" 2000-08-29 RCSB APL "Modify descriptor" 2011-06-04 RCSB #