data_B67 # _chem_comp.id B67 _chem_comp.name "(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H10 F8 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-28 _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 474.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B67 _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 3B67 _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 B67 F1 F1 F 0 1 N N N 23.747 2.423 4.434 -5.729 2.405 -0.809 F1 B67 1 B67 C7 C7 C 0 1 N N N 23.827 3.749 4.507 -6.111 1.295 -0.047 C7 B67 2 B67 F2 F2 F 0 1 N N N 23.512 4.086 5.754 -6.387 1.702 1.263 F2 B67 3 B67 F3 F3 F 0 1 N N N 22.906 4.217 3.670 -7.255 0.716 -0.607 F3 B67 4 B67 C4 C4 C 0 1 Y N N 25.242 4.246 4.156 -4.992 0.286 -0.034 C4 B67 5 B67 C5 C5 C 0 1 Y N N 26.292 3.328 4.151 -3.819 0.547 -0.715 C5 B67 6 B67 C3 C3 C 0 1 Y N N 25.528 5.556 3.764 -5.138 -0.898 0.666 C3 B67 7 B67 N8 N8 N 1 1 N N N 24.690 6.579 3.927 -6.394 -1.172 1.400 N8 B67 8 B67 O2 O2 O 0 1 N N N 25.045 7.839 3.377 -6.524 -2.215 2.016 O2 B67 9 B67 O1 O1 O -1 1 N N N 23.425 6.458 4.561 -7.297 -0.356 1.387 O1 B67 10 B67 C2 C2 C 0 1 Y N N 26.816 5.890 3.357 -4.114 -1.827 0.680 C2 B67 11 B67 C1 C1 C 0 1 Y N N 27.849 4.960 3.353 -2.940 -1.574 -0.003 C1 B67 12 B67 C6 C6 C 0 1 Y N N 27.589 3.657 3.765 -2.788 -0.384 -0.702 C6 B67 13 B67 N9 N9 N 0 1 N N N 28.602 2.796 3.838 -1.599 -0.122 -1.392 N9 B67 14 B67 C10 C10 C 0 1 N N N 28.501 1.540 4.271 -0.423 -0.549 -0.892 C10 B67 15 B67 O10 O10 O 0 1 N N N 27.458 1.007 4.646 -0.401 -1.232 0.110 O10 B67 16 B67 C11 C11 C 0 1 N N S 29.821 0.765 4.288 0.866 -0.179 -1.579 C11 B67 17 B67 O11 O11 O 0 1 N N N 30.856 1.572 3.720 0.754 1.137 -2.126 O11 B67 18 B67 C12 C12 C 0 1 N N N 29.673 -0.538 3.500 1.150 -1.176 -2.704 C12 B67 19 B67 C13 C13 C 0 1 N N N 30.156 0.436 5.735 2.013 -0.214 -0.566 C13 B67 20 B67 O14 O14 O 0 1 N N N 30.467 1.602 6.518 3.235 0.137 -1.218 O14 B67 21 B67 C16 C16 C 0 1 Y N N 29.784 1.628 7.698 4.360 0.154 -0.453 C16 B67 22 B67 C17 C17 C 0 1 Y N N 28.731 2.522 7.879 5.128 -0.994 -0.322 C17 B67 23 B67 F17 F17 F 0 1 N N N 28.400 3.331 6.850 4.759 -2.129 -0.954 F17 B67 24 B67 C18 C18 C 0 1 Y N N 28.050 2.571 9.097 6.274 -0.975 0.457 C18 B67 25 B67 F18 F18 F 0 1 N N N 27.069 3.484 9.282 7.022 -2.093 0.585 F18 B67 26 B67 C19 C19 C 0 1 Y N N 28.416 1.705 10.129 6.653 0.190 1.105 C19 B67 27 B67 F19 F19 F 0 1 N N N 27.720 1.703 11.288 7.770 0.207 1.863 F19 B67 28 B67 C20 C20 C 0 1 Y N N 29.475 0.808 9.952 5.886 1.337 0.975 C20 B67 29 B67 F20 F20 F 0 1 N N N 29.801 -0.067 10.928 6.257 2.472 1.607 F20 B67 30 B67 C21 C21 C 0 1 Y N N 30.163 0.785 8.738 4.743 1.322 0.193 C21 B67 31 B67 F21 F21 F 0 1 N N N 31.239 -0.008 8.539 3.999 2.442 0.062 F21 B67 32 B67 H5 H5 H 0 1 N N N 26.090 2.314 4.461 -3.705 1.474 -1.258 H5 B67 33 B67 H2 H2 H 0 1 N N N 27.019 6.901 3.035 -4.231 -2.751 1.227 H2 B67 34 B67 H1 H1 H 0 1 N N N 28.841 5.245 3.034 -2.140 -2.299 0.009 H1 B67 35 B67 HN9 HN9 H 0 1 N N N 29.504 3.115 3.547 -1.622 0.366 -2.230 HN9 B67 36 B67 HO11 HO11 H 0 0 N N N 30.655 1.751 2.809 0.574 1.822 -1.468 HO11 B67 37 B67 H12 H12 H 0 1 N N N 29.637 -0.314 2.424 0.333 -1.151 -3.426 H12 B67 38 B67 H12A H12A H 0 0 N N N 30.532 -1.193 3.710 2.082 -0.909 -3.201 H12A B67 39 B67 H12B H12B H 0 0 N N N 28.743 -1.044 3.800 1.235 -2.180 -2.287 H12B B67 40 B67 H13 H13 H 0 1 N N N 29.285 -0.062 6.187 1.811 0.497 0.235 H13 B67 41 B67 H13A H13A H 0 0 N N N 31.048 -0.208 5.731 2.098 -1.217 -0.149 H13A B67 42 # 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 B67 F1 C7 SING N N 1 B67 C7 F2 SING N N 2 B67 C7 F3 SING N N 3 B67 C7 C4 SING N N 4 B67 C4 C5 DOUB Y N 5 B67 C4 C3 SING Y N 6 B67 C5 C6 SING Y N 7 B67 C5 H5 SING N N 8 B67 C3 N8 SING N N 9 B67 C3 C2 DOUB Y N 10 B67 N8 O2 DOUB N N 11 B67 O1 N8 SING N N 12 B67 C2 C1 SING Y N 13 B67 C2 H2 SING N N 14 B67 C1 C6 DOUB Y N 15 B67 C1 H1 SING N N 16 B67 C6 N9 SING N N 17 B67 N9 C10 SING N N 18 B67 N9 HN9 SING N N 19 B67 C10 O10 DOUB N N 20 B67 C10 C11 SING N N 21 B67 C11 O11 SING N N 22 B67 C11 C12 SING N N 23 B67 C11 C13 SING N N 24 B67 O11 HO11 SING N N 25 B67 C12 H12 SING N N 26 B67 C12 H12A SING N N 27 B67 C12 H12B SING N N 28 B67 C13 O14 SING N N 29 B67 C13 H13 SING N N 30 B67 C13 H13A SING N N 31 B67 O14 C16 SING N N 32 B67 C16 C17 DOUB Y N 33 B67 C16 C21 SING Y N 34 B67 C17 F17 SING N N 35 B67 C17 C18 SING Y N 36 B67 C18 F18 SING N N 37 B67 C18 C19 DOUB Y N 38 B67 C19 F19 SING N N 39 B67 C19 C20 SING Y N 40 B67 C20 F20 SING N N 41 B67 C20 C21 DOUB Y N 42 B67 C21 F21 SING N N 43 # 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 B67 SMILES ACDLabs 10.04 "[O-][N+](=O)c1ccc(cc1C(F)(F)F)NC(=O)C(O)(COc2c(F)c(F)c(F)c(F)c2F)C" B67 SMILES_CANONICAL CACTVS 3.341 "C[C@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O" B67 SMILES CACTVS 3.341 "C[C](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O" B67 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](COc1c(c(c(c(c1F)F)F)F)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O" B67 SMILES "OpenEye OEToolkits" 1.5.0 "CC(COc1c(c(c(c(c1F)F)F)F)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O" B67 InChI InChI 1.03 "InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1" B67 InChIKey InChI 1.03 MMNRWNREMUMYQG-INIZCTEOSA-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 B67 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide" B67 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(2,3,4,5,6-pentafluorophenoxy)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B67 "Create component" 2007-11-28 RCSB B67 "Modify descriptor" 2011-06-04 RCSB #