data_0T5 # _chem_comp.id 0T5 _chem_comp.name "3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 F3 N2 O3" _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 338.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0T5 _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 4FDO _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 0T5 O38 O38 O -1 1 N N N 36.091 15.169 9.399 0.678 -3.682 0.307 O38 0T5 1 0T5 N8 N8 N 1 1 N N N 37.258 15.062 8.733 1.742 -3.103 0.179 N8 0T5 2 0T5 O10 O10 O 0 1 N N N 37.324 15.333 7.404 2.778 -3.741 0.108 O10 0T5 3 0T5 C2 C2 C 0 1 Y N N 38.435 14.625 9.419 1.777 -1.625 0.105 C2 0T5 4 0T5 C1 C1 C 0 1 Y N N 39.714 15.164 9.140 2.986 -0.970 -0.045 C1 0T5 5 0T5 C6 C6 C 0 1 Y N N 40.871 14.688 9.867 3.027 0.412 -0.116 C6 0T5 6 0T5 C7 C7 C 0 1 N N N 42.232 15.265 9.568 4.348 1.117 -0.280 C7 0T5 7 0T5 F28 F28 F 0 1 N N N 42.164 15.887 8.471 4.559 1.972 0.808 F28 0T5 8 0T5 F27 F27 F 0 1 N N N 42.601 16.127 10.546 5.378 0.172 -0.336 F27 0T5 9 0T5 F29 F29 F 0 1 N N N 43.143 14.287 9.465 4.335 1.863 -1.463 F29 0T5 10 0T5 C5 C5 C 0 1 Y N N 40.711 13.678 10.825 1.861 1.144 -0.036 C5 0T5 11 0T5 C3 C3 C 0 1 Y N N 38.284 13.639 10.360 0.603 -0.905 0.181 C3 0T5 12 0T5 C4 C4 C 0 1 Y N N 39.441 13.141 11.076 0.637 0.489 0.116 C4 0T5 13 0T5 C14 C14 C 0 1 N N N 39.202 12.069 12.104 -0.616 1.268 0.202 C14 0T5 14 0T5 O15 O15 O 0 1 N N N 40.022 11.789 12.942 -0.583 2.481 0.141 O15 0T5 15 0T5 N13 N13 N 0 1 N N N 37.956 11.374 12.079 -1.796 0.632 0.349 N13 0T5 16 0T5 C12 C12 C 0 1 N N R 37.675 10.348 13.109 -3.038 1.404 0.434 C12 0T5 17 0T5 C13 C13 C 0 1 N N N 36.448 9.518 12.711 -3.264 1.847 1.881 C13 0T5 18 0T5 C20 C20 C 0 1 Y N N 37.490 10.985 14.444 -4.194 0.547 -0.015 C20 0T5 19 0T5 C25 C25 C 0 1 Y N N 36.608 12.023 14.558 -5.199 1.094 -0.791 C25 0T5 20 0T5 C24 C24 C 0 1 Y N N 36.425 12.661 15.839 -6.259 0.308 -1.203 C24 0T5 21 0T5 C23 C23 C 0 1 Y N N 37.167 12.214 16.959 -6.313 -1.024 -0.840 C23 0T5 22 0T5 C22 C22 C 0 1 Y N N 38.066 11.165 16.832 -5.308 -1.571 -0.065 C22 0T5 23 0T5 C21 C21 C 0 1 Y N N 38.249 10.542 15.594 -4.246 -0.787 0.343 C21 0T5 24 0T5 H11 H11 H 0 1 N N N 39.826 15.929 8.386 3.901 -1.539 -0.108 H11 0T5 25 0T5 H51 H51 H 0 1 N N N 41.568 13.313 11.371 1.894 2.222 -0.090 H51 0T5 26 0T5 H31 H31 H 0 1 N N N 37.304 13.234 10.567 -0.341 -1.418 0.294 H31 0T5 27 0T5 H131 H131 H 0 0 N N N 37.279 11.578 11.372 -1.822 -0.336 0.397 H131 0T5 28 0T5 H121 H121 H 0 0 N N N 38.537 9.667 13.167 -2.965 2.282 -0.208 H121 0T5 29 0T5 H132 H132 H 0 0 N N N 36.251 8.761 13.484 -3.337 0.969 2.523 H132 0T5 30 0T5 H134 H134 H 0 0 N N N 35.574 10.179 12.614 -2.429 2.467 2.206 H134 0T5 31 0T5 H133 H133 H 0 0 N N N 36.639 9.019 11.749 -4.189 2.421 1.945 H133 0T5 32 0T5 H251 H251 H 0 0 N N N 36.053 12.363 13.696 -5.156 2.135 -1.075 H251 0T5 33 0T5 H241 H241 H 0 0 N N N 35.725 13.477 15.943 -7.044 0.736 -1.809 H241 0T5 34 0T5 H231 H231 H 0 0 N N N 37.032 12.692 17.918 -7.142 -1.638 -1.162 H231 0T5 35 0T5 H221 H221 H 0 0 N N N 38.626 10.829 17.692 -5.351 -2.612 0.219 H221 0T5 36 0T5 H211 H211 H 0 0 N N N 38.956 9.731 15.496 -3.458 -1.215 0.946 H211 0T5 37 # 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 0T5 N8 O38 SING N N 1 0T5 N8 C2 SING N N 2 0T5 O10 N8 DOUB N N 3 0T5 C2 C3 SING Y N 4 0T5 C1 C2 DOUB Y N 5 0T5 C1 C6 SING Y N 6 0T5 C1 H11 SING N N 7 0T5 C6 C5 DOUB Y N 8 0T5 C7 C6 SING N N 9 0T5 C7 F27 SING N N 10 0T5 F28 C7 SING N N 11 0T5 F29 C7 SING N N 12 0T5 C5 C4 SING Y N 13 0T5 C5 H51 SING N N 14 0T5 C3 C4 DOUB Y N 15 0T5 C3 H31 SING N N 16 0T5 C4 C14 SING N N 17 0T5 C14 O15 DOUB N N 18 0T5 N13 C14 SING N N 19 0T5 N13 C12 SING N N 20 0T5 N13 H131 SING N N 21 0T5 C12 C20 SING N N 22 0T5 C12 H121 SING N N 23 0T5 C13 C12 SING N N 24 0T5 C13 H132 SING N N 25 0T5 C13 H134 SING N N 26 0T5 C13 H133 SING N N 27 0T5 C20 C25 DOUB Y N 28 0T5 C20 C21 SING Y N 29 0T5 C25 C24 SING Y N 30 0T5 C25 H251 SING N N 31 0T5 C24 C23 DOUB Y N 32 0T5 C24 H241 SING N N 33 0T5 C23 H231 SING N N 34 0T5 C22 C23 SING Y N 35 0T5 C22 H221 SING N N 36 0T5 C21 C22 DOUB Y N 37 0T5 C21 H211 SING N N 38 # 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 0T5 SMILES ACDLabs 12.01 "O=[N+]([O-])c1cc(cc(c1)C(F)(F)F)C(=O)NC(c2ccccc2)C" 0T5 InChI InChI 1.03 "InChI=1S/C16H13F3N2O3/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)24/h2-10H,1H3,(H,20,22)/t10-/m1/s1" 0T5 InChIKey InChI 1.03 QAAMVEKRZCRHQM-SNVBAGLBSA-N 0T5 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](NC(=O)c1cc(cc(c1)C(F)(F)F)[N+]([O-])=O)c2ccccc2" 0T5 SMILES CACTVS 3.370 "C[CH](NC(=O)c1cc(cc(c1)C(F)(F)F)[N+]([O-])=O)c2ccccc2" 0T5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(c1ccccc1)NC(=O)c2cc(cc(c2)[N+](=O)[O-])C(F)(F)F" 0T5 SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1ccccc1)NC(=O)c2cc(cc(c2)[N+](=O)[O-])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 0T5 "SYSTEMATIC NAME" ACDLabs 12.01 "3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide" 0T5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-nitro-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 0T5 "Create component" 2012-05-30 RCSB #