data_0T4 # _chem_comp.id 0T4 _chem_comp.name "3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 F3 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-30 _chem_comp.pdbx_modified_date 2012-06-29 _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 324.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0T4 _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 4FDN _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 0T4 O15 O15 O 0 1 N N N 40.044 12.133 12.363 0.335 -2.337 0.125 O15 0T4 1 0T4 C14 C14 C 0 1 N N N 38.976 12.564 11.971 0.428 -1.126 0.191 C14 0T4 2 0T4 C4 C4 C 0 1 Y N N 38.905 13.687 10.980 -0.787 -0.286 0.113 C4 0T4 3 0T4 C5 C5 C 0 1 Y N N 40.050 14.227 10.386 -2.041 -0.881 -0.037 C5 0T4 4 0T4 C6 C6 C 0 1 Y N N 39.906 15.270 9.467 -3.173 -0.094 -0.110 C6 0T4 5 0T4 C7 C7 C 0 1 N N N 41.073 15.905 8.778 -4.525 -0.739 -0.272 C7 0T4 6 0T4 F29 F29 F 0 1 N N N 41.977 16.347 9.650 -5.071 -1.000 0.989 F29 0T4 7 0T4 F27 F27 F 0 1 N N N 40.603 16.923 8.077 -5.371 0.124 -0.977 F27 0T4 8 0T4 F28 F28 F 0 1 N N N 41.630 15.036 7.950 -4.389 -1.938 -0.979 F28 0T4 9 0T4 C1 C1 C 0 1 Y N N 38.646 15.760 9.156 -3.070 1.282 -0.034 C1 0T4 10 0T4 C3 C3 C 0 1 Y N N 37.649 14.179 10.668 -0.683 1.102 0.196 C3 0T4 11 0T4 C2 C2 C 0 1 Y N N 37.517 15.220 9.753 -1.826 1.884 0.116 C2 0T4 12 0T4 N8 N8 N 0 1 N N N 36.224 15.745 9.420 -1.727 3.275 0.191 N8 0T4 13 0T4 O10 O10 O 0 1 N N N 36.158 16.938 8.868 -0.460 3.888 0.344 O10 0T4 14 0T4 N13 N13 N 0 1 N N N 37.747 11.989 12.443 1.637 -0.551 0.342 N13 0T4 15 0T4 C12 C12 C 0 1 N N R 37.757 10.900 13.398 2.839 -1.383 0.425 C12 0T4 16 0T4 C13 C13 C 0 1 N N N 36.469 10.141 13.244 3.042 -1.844 1.870 C13 0T4 17 0T4 C20 C20 C 0 1 Y N N 37.907 11.372 14.829 4.036 -0.583 -0.019 C20 0T4 18 0T4 C21 C21 C 0 1 Y N N 37.191 12.482 15.276 5.014 -1.175 -0.796 C21 0T4 19 0T4 C22 C22 C 0 1 Y N N 37.331 12.918 16.592 6.112 -0.441 -1.204 C22 0T4 20 0T4 C23 C23 C 0 1 Y N N 38.186 12.246 17.460 6.232 0.886 -0.834 C23 0T4 21 0T4 C24 C24 C 0 1 Y N N 38.903 11.137 17.015 5.254 1.478 -0.057 C24 0T4 22 0T4 C25 C25 C 0 1 Y N N 38.763 10.702 15.698 4.154 0.745 0.346 C25 0T4 23 0T4 H1 H1 H 0 1 N N N 41.029 13.844 10.633 -2.125 -1.956 -0.096 H1 0T4 24 0T4 H2 H2 H 0 1 N N N 38.544 16.566 8.445 -3.959 1.892 -0.092 H2 0T4 25 0T4 H3 H3 H 0 1 N N N 36.772 13.755 11.134 0.284 1.567 0.316 H3 0T4 26 0T4 H6 H6 H 0 1 N N N 36.874 12.345 12.108 1.711 0.415 0.395 H6 0T4 27 0T4 H7 H7 H 0 1 N N N 38.592 10.222 13.167 2.724 -2.253 -0.221 H7 0T4 28 0T4 H8 H8 H 0 1 N N N 36.448 9.305 13.959 3.157 -0.974 2.516 H8 0T4 29 0T4 H9 H9 H 0 1 N N N 35.621 10.814 13.441 2.176 -2.423 2.192 H9 0T4 30 0T4 H10 H10 H 0 1 N N N 36.395 9.749 12.219 3.936 -2.463 1.932 H10 0T4 31 0T4 H11 H11 H 0 1 N N N 36.528 13.004 14.602 4.920 -2.211 -1.085 H11 0T4 32 0T4 H12 H12 H 0 1 N N N 36.776 13.777 16.938 6.877 -0.904 -1.810 H12 0T4 33 0T4 H13 H13 H 0 1 N N N 38.294 12.584 18.480 7.090 1.459 -1.152 H13 0T4 34 0T4 H14 H14 H 0 1 N N N 39.566 10.615 17.689 5.348 2.515 0.231 H14 0T4 35 0T4 H15 H15 H 0 1 N N N 39.320 9.844 15.352 3.388 1.209 0.950 H15 0T4 36 0T4 H141 H141 H 0 0 N N N 35.798 15.101 8.785 -2.527 3.822 0.139 H141 0T4 37 0T4 H151 H151 H 0 0 N N N 35.250 17.160 8.701 -0.492 4.853 0.387 H151 0T4 38 # 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 0T4 C14 O15 DOUB N N 1 0T4 C14 N13 SING N N 2 0T4 C4 C14 SING N N 3 0T4 C5 C4 DOUB Y N 4 0T4 C5 H1 SING N N 5 0T4 C6 C5 SING Y N 6 0T4 C7 C6 SING N N 7 0T4 C7 F29 SING N N 8 0T4 F27 C7 SING N N 9 0T4 F28 C7 SING N N 10 0T4 C1 C6 DOUB Y N 11 0T4 C1 C2 SING Y N 12 0T4 C1 H2 SING N N 13 0T4 C3 C4 SING Y N 14 0T4 C3 H3 SING N N 15 0T4 C2 C3 DOUB Y N 16 0T4 N8 C2 SING N N 17 0T4 O10 N8 SING N N 18 0T4 N13 C12 SING N N 19 0T4 N13 H6 SING N N 20 0T4 C12 C20 SING N N 21 0T4 C12 H7 SING N N 22 0T4 C13 C12 SING N N 23 0T4 C13 H8 SING N N 24 0T4 C13 H9 SING N N 25 0T4 C13 H10 SING N N 26 0T4 C20 C21 DOUB Y N 27 0T4 C20 C25 SING Y N 28 0T4 C21 C22 SING Y N 29 0T4 C21 H11 SING N N 30 0T4 C22 C23 DOUB Y N 31 0T4 C22 H12 SING N N 32 0T4 C23 H13 SING N N 33 0T4 C24 C23 SING Y N 34 0T4 C24 H14 SING N N 35 0T4 C25 C24 DOUB Y N 36 0T4 C25 H15 SING N N 37 0T4 N8 H141 SING N N 38 0T4 O10 H151 SING N N 39 # 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 0T4 SMILES ACDLabs 12.01 "FC(F)(F)c1cc(cc(NO)c1)C(=O)NC(c2ccccc2)C" 0T4 InChI InChI 1.03 "InChI=1S/C16H15F3N2O2/c1-10(11-5-3-2-4-6-11)20-15(22)12-7-13(16(17,18)19)9-14(8-12)21-23/h2-10,21,23H,1H3,(H,20,22)/t10-/m1/s1" 0T4 InChIKey InChI 1.03 NCRAJPMYWKMEMC-SNVBAGLBSA-N 0T4 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](NC(=O)c1cc(NO)cc(c1)C(F)(F)F)c2ccccc2" 0T4 SMILES CACTVS 3.370 "C[CH](NC(=O)c1cc(NO)cc(c1)C(F)(F)F)c2ccccc2" 0T4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(c1ccccc1)NC(=O)c2cc(cc(c2)NO)C(F)(F)F" 0T4 SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1ccccc1)NC(=O)c2cc(cc(c2)NO)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 0T4 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide" 0T4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(oxidanylamino)-N-(1-phenylethyl)-5-(trifluoromethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0T4 "Create component" 2012-05-30 RCSB #