data_42S # _chem_comp.id 42S _chem_comp.name "N'-hydroxy-N-phenyl-3-(trifluoromethyl)benzenecarboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 F3 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-23 _chem_comp.pdbx_modified_date 2015-07-17 _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 280.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 42S _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 4XSX _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 42S C01 C1 C 0 1 Y N N 35.683 -96.377 -5.535 4.016 -2.228 0.653 C01 42S 1 42S C02 C2 C 0 1 Y N N 35.439 -97.441 -4.719 4.563 -1.469 -0.365 C02 42S 2 42S C03 C3 C 0 1 Y N N 35.267 -98.690 -5.241 3.997 -0.257 -0.705 C03 42S 3 42S C04 C4 C 0 1 Y N N 35.316 -98.960 -6.573 2.876 0.201 -0.023 C04 42S 4 42S C05 C5 C 0 1 Y N N 35.571 -97.878 -7.398 2.329 -0.564 0.999 C05 42S 5 42S C06 C6 C 0 1 Y N N 35.745 -96.611 -6.881 2.897 -1.779 1.330 C06 42S 6 42S N07 N1 N 0 1 N N N 35.148 -100.234 -7.093 2.300 1.428 -0.365 N07 42S 7 42S C08 C7 C 0 1 N N N 34.434 -100.677 -8.183 0.935 1.616 -0.222 C08 42S 8 42S C09 C8 C 0 1 Y N N 33.640 -99.799 -9.087 0.010 0.470 -0.372 C09 42S 9 42S C10 C9 C 0 1 Y N N 32.568 -99.070 -8.623 -1.339 0.611 -0.045 C10 42S 10 42S C11 C10 C 0 1 Y N N 31.848 -98.269 -9.470 -2.195 -0.461 -0.187 C11 42S 11 42S C12 C11 C 0 1 Y N N 32.159 -98.166 -10.812 -1.720 -1.674 -0.652 C12 42S 12 42S C13 C12 C 0 1 Y N N 33.230 -98.897 -11.288 -0.383 -1.821 -0.978 C13 42S 13 42S C14 C13 C 0 1 Y N N 33.967 -99.708 -10.440 0.483 -0.754 -0.846 C14 42S 14 42S C15 C14 C 0 1 N N N 30.705 -97.502 -8.921 -3.653 -0.310 0.166 C15 42S 15 42S F16 F1 F 0 1 N N N 29.550 -97.829 -9.441 -4.156 -1.540 0.604 F16 42S 16 42S F17 F2 F 0 1 N N N 30.799 -96.227 -9.179 -3.791 0.640 1.183 F17 42S 17 42S F18 F3 F 0 1 N N N 30.547 -97.588 -7.644 -4.365 0.109 -0.963 F18 42S 18 42S N19 N2 N 0 1 N N N 34.255 -101.856 -8.702 0.466 2.800 0.043 N19 42S 19 42S O20 O1 O 0 1 N N N 34.827 -102.891 -8.139 1.354 3.873 0.294 O20 42S 20 42S H1 H1 H 0 1 N N N 35.822 -95.384 -5.133 4.461 -3.176 0.917 H1 42S 21 42S H2 H2 H 0 1 N N N 35.381 -97.294 -3.651 5.434 -1.825 -0.895 H2 42S 22 42S H3 H3 H 0 1 N N N 35.082 -99.508 -4.560 4.424 0.336 -1.501 H3 42S 23 42S H4 H4 H 0 1 N N N 35.635 -98.029 -8.466 1.455 -0.214 1.528 H4 42S 24 42S H5 H5 H 0 1 N N N 35.934 -95.787 -7.553 2.472 -2.374 2.125 H5 42S 25 42S H6 H6 H 0 1 N N N 35.627 -100.954 -6.591 2.857 2.147 -0.701 H6 42S 26 42S H7 H7 H 0 1 N N N 32.292 -99.130 -7.581 -1.711 1.557 0.319 H7 42S 27 42S H8 H8 H 0 1 N N N 31.582 -97.533 -11.469 -2.394 -2.510 -0.761 H8 42S 28 42S H9 H9 H 0 1 N N N 33.496 -98.836 -12.333 -0.018 -2.770 -1.339 H9 42S 29 42S H10 H10 H 0 1 N N N 34.801 -100.274 -10.829 1.526 -0.869 -1.100 H10 42S 30 42S H11 H11 H 0 1 N N N 34.608 -103.678 -8.625 0.915 4.694 0.556 H11 42S 31 # 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 42S C13 C12 DOUB Y N 1 42S C13 C14 SING Y N 2 42S C12 C11 SING Y N 3 42S C14 C09 DOUB Y N 4 42S C11 C15 SING N N 5 42S C11 C10 DOUB Y N 6 42S F16 C15 SING N N 7 42S F17 C15 SING N N 8 42S C09 C10 SING Y N 9 42S C09 C08 SING N N 10 42S C15 F18 SING N N 11 42S N19 C08 DOUB N Z 12 42S N19 O20 SING N N 13 42S C08 N07 SING N N 14 42S C05 C06 DOUB Y N 15 42S C05 C04 SING Y N 16 42S N07 C04 SING N N 17 42S C06 C01 SING Y N 18 42S C04 C03 DOUB Y N 19 42S C01 C02 DOUB Y N 20 42S C03 C02 SING Y N 21 42S C01 H1 SING N N 22 42S C02 H2 SING N N 23 42S C03 H3 SING N N 24 42S C05 H4 SING N N 25 42S C06 H5 SING N N 26 42S N07 H6 SING N N 27 42S C10 H7 SING N N 28 42S C12 H8 SING N N 29 42S C13 H9 SING N N 30 42S C14 H10 SING N N 31 42S O20 H11 SING N N 32 # 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 42S SMILES ACDLabs 12.01 "FC(F)(F)c2cccc(C(=N\O)\Nc1ccccc1)c2" 42S InChI InChI 1.03 "InChI=1S/C14H11F3N2O/c15-14(16,17)11-6-4-5-10(9-11)13(19-20)18-12-7-2-1-3-8-12/h1-9,20H,(H,18,19)" 42S InChIKey InChI 1.03 SFPWZRCGYUTPNJ-UHFFFAOYSA-N 42S SMILES_CANONICAL CACTVS 3.385 "O\N=C(/Nc1ccccc1)c2cccc(c2)C(F)(F)F" 42S SMILES CACTVS 3.385 "ON=C(Nc1ccccc1)c2cccc(c2)C(F)(F)F" 42S SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)N/C(=N\O)/c2cccc(c2)C(F)(F)F" 42S SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)NC(=NO)c2cccc(c2)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 42S "SYSTEMATIC NAME" ACDLabs 12.01 "N'-hydroxy-N-phenyl-3-(trifluoromethyl)benzenecarboximidamide" 42S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N'-oxidanyl-N-phenyl-3-(trifluoromethyl)benzenecarboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 42S "Create component" 2015-01-23 RCSB 42S "Initial release" 2015-07-22 RCSB #