data_4OB # _chem_comp.id 4OB _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 2015-04-27 _chem_comp.pdbx_modified_date 2015-07-31 _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 4OB _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 4ZH2 _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 4OB FAB F1 F 0 1 N N N 30.710 96.597 8.660 4.169 1.478 -0.157 FAB 4OB 1 4OB CAT C1 C 0 1 N N N 30.417 97.844 8.405 3.477 0.335 0.255 CAT 4OB 2 4OB FAC F2 F 0 1 N N N 29.895 97.943 7.208 4.115 -0.804 -0.248 FAC 4OB 3 4OB FAD F3 F 0 1 N N N 29.528 98.218 9.280 3.459 0.280 1.653 FAD 4OB 4 4OB CAS C2 C 0 1 Y N N 31.544 98.601 8.566 2.063 0.389 -0.263 CAS 4OB 5 4OB CAM C3 C 0 1 Y N N 32.112 99.372 7.555 1.184 -0.635 0.024 CAM 4OB 6 4OB CAL C4 C 0 1 Y N N 32.113 98.560 9.818 1.647 1.469 -1.022 CAL 4OB 7 4OB CAH C5 C 0 1 Y N N 33.254 99.288 10.089 0.350 1.527 -1.501 CAH 4OB 8 4OB CAK C6 C 0 1 Y N N 33.823 100.056 9.091 -0.537 0.507 -1.225 CAK 4OB 9 4OB CAR C7 C 0 1 Y N N 33.273 100.090 7.822 -0.125 -0.583 -0.457 CAR 4OB 10 4OB CAP C8 C 0 1 N N N 33.901 100.907 6.892 -1.071 -1.677 -0.153 CAP 4OB 11 4OB NAN N1 N 0 1 N N N 34.010 102.185 7.195 -0.635 -2.983 -0.149 NAN 4OB 12 4OB OAA O1 O 0 1 N N N 35.343 102.738 6.910 -1.542 -4.031 0.142 OAA 4OB 13 4OB NAO N2 N 0 1 N N N 34.468 100.483 5.764 -2.326 -1.403 0.113 NAO 4OB 14 4OB CAQ C9 C 0 1 Y N N 34.564 99.232 5.383 -2.728 -0.103 0.257 CAQ 4OB 15 4OB CAI C10 C 0 1 Y N N 33.871 98.841 4.257 -2.243 0.667 1.316 CAI 4OB 16 4OB CAF C11 C 0 1 Y N N 33.988 97.552 3.783 -2.651 1.977 1.454 CAF 4OB 17 4OB CAE C12 C 0 1 Y N N 34.822 96.664 4.430 -3.539 2.529 0.547 CAE 4OB 18 4OB CAG C13 C 0 1 Y N N 35.535 97.064 5.542 -4.024 1.771 -0.504 CAG 4OB 19 4OB CAJ C14 C 0 1 Y N N 35.419 98.357 6.016 -3.619 0.461 -0.658 CAJ 4OB 20 4OB H1 H1 H 0 1 N N N 31.657 99.412 6.576 1.509 -1.475 0.620 H1 4OB 21 4OB H2 H2 H 0 1 N N N 31.665 97.955 10.592 2.337 2.270 -1.240 H2 4OB 22 4OB H3 H3 H 0 1 N N N 33.698 99.258 11.073 0.032 2.373 -2.093 H3 4OB 23 4OB H4 H4 H 0 1 N N N 34.708 100.637 9.304 -1.549 0.554 -1.600 H4 4OB 24 4OB H5 H5 H 0 1 N N N 33.261 102.725 7.580 0.293 -3.185 -0.345 H5 4OB 25 4OB H6 H6 H 0 1 N N N 35.362 103.658 7.147 -1.144 -4.912 0.121 H6 4OB 26 4OB H7 H7 H 0 1 N N N 33.234 99.547 3.745 -1.550 0.238 2.025 H7 4OB 27 4OB H8 H8 H 0 1 N N N 33.431 97.240 2.912 -2.278 2.575 2.273 H8 4OB 28 4OB H9 H9 H 0 1 N N N 34.917 95.652 4.065 -3.856 3.555 0.661 H9 4OB 29 4OB H10 H10 H 0 1 N N N 36.186 96.364 6.044 -4.716 2.207 -1.209 H10 4OB 30 4OB H11 H11 H 0 1 N N N 35.992 98.678 6.873 -3.995 -0.128 -1.482 H11 4OB 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 4OB CAF CAI DOUB Y N 1 4OB CAF CAE SING Y N 2 4OB CAI CAQ SING Y N 3 4OB CAE CAG DOUB Y N 4 4OB CAQ NAO SING N N 5 4OB CAQ CAJ DOUB Y N 6 4OB CAG CAJ SING Y N 7 4OB NAO CAP DOUB N N 8 4OB CAP NAN SING N N 9 4OB CAP CAR SING N N 10 4OB OAA NAN SING N N 11 4OB FAC CAT SING N N 12 4OB CAM CAR DOUB Y N 13 4OB CAM CAS SING Y N 14 4OB CAR CAK SING Y N 15 4OB CAT CAS SING N N 16 4OB CAT FAB SING N N 17 4OB CAT FAD SING N N 18 4OB CAS CAL DOUB Y N 19 4OB CAK CAH DOUB Y N 20 4OB CAL CAH SING Y N 21 4OB CAM H1 SING N N 22 4OB CAL H2 SING N N 23 4OB CAH H3 SING N N 24 4OB CAK H4 SING N N 25 4OB NAN H5 SING N N 26 4OB OAA H6 SING N N 27 4OB CAI H7 SING N N 28 4OB CAF H8 SING N N 29 4OB CAE H9 SING N N 30 4OB CAG H10 SING N N 31 4OB CAJ 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 4OB SMILES ACDLabs 12.01 "FC(c1cccc(c1)/C(NO)=N\c2ccccc2)(F)F" 4OB 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)" 4OB InChIKey InChI 1.03 SFPWZRCGYUTPNJ-UHFFFAOYSA-N 4OB SMILES_CANONICAL CACTVS 3.385 "ONC(=Nc1ccccc1)c2cccc(c2)C(F)(F)F" 4OB SMILES CACTVS 3.385 "ONC(=Nc1ccccc1)c2cccc(c2)C(F)(F)F" 4OB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)/N=C(\c2cccc(c2)C(F)(F)F)/NO" 4OB SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)N=C(c2cccc(c2)C(F)(F)F)NO" # 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 4OB "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-N'-phenyl-3-(trifluoromethyl)benzenecarboximidamide" 4OB "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 4OB "Create component" 2015-04-27 RCSB 4OB "Initial release" 2015-08-05 RCSB #