data_4OD # _chem_comp.id 4OD _chem_comp.name "N'-(3-bromophenyl)-4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 Br F4 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 377.132 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4OD _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 4ZH3 _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 4OD FAC F1 F 0 1 N N N 32.414 95.906 8.519 -5.018 -0.462 -0.604 FAC 4OD 1 4OD CAV C1 C 0 1 N N N 31.897 97.086 8.707 -4.453 0.749 -0.192 CAV 4OD 2 4OD FAD F2 F 0 1 N N N 31.249 97.453 7.629 -4.539 1.682 -1.231 FAD 4OD 3 4OD FAE F3 F 0 1 N N N 31.038 96.989 9.700 -5.143 1.230 0.926 FAE 4OD 4 4OD CAU C2 C 0 1 Y N N 32.932 97.951 9.034 -3.005 0.531 0.168 CAU 4OD 5 4OD CAM C3 C 0 1 Y N N 33.490 98.808 8.092 -2.450 -0.726 0.054 CAM 4OD 6 4OD CAR C4 C 0 1 Y N N 33.435 97.946 10.319 -2.234 1.596 0.607 CAR 4OD 7 4OD FAB F4 F 0 1 N N N 32.974 97.227 11.128 -2.782 2.826 0.712 FAB 4OD 8 4OD CAJ C5 C 0 1 Y N N 34.452 98.787 10.692 -0.901 1.402 0.939 CAJ 4OD 9 4OD CAK C6 C 0 1 Y N N 34.994 99.636 9.756 -0.338 0.149 0.835 CAK 4OD 10 4OD CAT C7 C 0 1 Y N N 34.534 99.640 8.458 -1.109 -0.926 0.388 CAT 4OD 11 4OD CAP C8 C 0 1 N N N 35.134 100.552 7.612 -0.509 -2.271 0.269 CAP 4OD 12 4OD NAO N1 N 0 1 N N N 35.316 101.765 8.080 -1.242 -3.385 0.611 NAO 4OD 13 4OD OAA O1 O 0 1 N N N 36.559 102.355 7.663 -0.666 -4.674 0.497 OAA 4OD 14 4OD NAN N2 N 0 1 N N N 35.596 100.297 6.398 0.723 -2.403 -0.164 NAN 4OD 15 4OD CAS C9 C 0 1 Y N N 35.591 99.138 5.787 1.401 -1.315 -0.641 CAS 4OD 16 4OD CAL C10 C 0 1 Y N N 36.470 98.176 6.220 2.527 -0.838 0.034 CAL 4OD 17 4OD CAQ C11 C 0 1 Y N N 36.523 96.978 5.555 3.207 0.260 -0.453 CAQ 4OD 18 4OD BRF BR1 BR 0 0 N N N 37.636 95.757 6.173 4.731 0.907 0.459 BRF 4OD 19 4OD CAH C12 C 0 1 Y N N 35.739 96.734 4.448 2.774 0.888 -1.609 CAH 4OD 20 4OD CAG C13 C 0 1 Y N N 34.879 97.716 3.993 1.659 0.421 -2.282 CAG 4OD 21 4OD CAI C14 C 0 1 Y N N 34.816 98.926 4.658 0.974 -0.679 -1.809 CAI 4OD 22 4OD H1 H1 H 0 1 N N N 33.111 98.824 7.081 -3.051 -1.553 -0.292 H1 4OD 23 4OD H2 H2 H 0 1 N N N 34.822 98.783 11.707 -0.305 2.235 1.281 H2 4OD 24 4OD H3 H3 H 0 1 N N N 35.790 100.308 10.042 0.700 -0.001 1.094 H3 4OD 25 4OD H4 H4 H 0 1 N N N 34.656 102.232 8.668 -2.152 -3.287 0.930 H4 4OD 26 4OD H5 H5 H 0 1 N N N 36.635 103.228 8.031 -1.257 -5.393 0.760 H5 4OD 27 4OD H6 H6 H 0 1 N N N 37.109 98.360 7.071 2.865 -1.328 0.936 H6 4OD 28 4OD H7 H7 H 0 1 N N N 35.796 95.783 3.940 3.309 1.747 -1.986 H7 4OD 29 4OD H8 H8 H 0 1 N N N 34.261 97.539 3.125 1.327 0.916 -3.182 H8 4OD 30 4OD H9 H9 H 0 1 N N N 34.162 99.707 4.298 0.104 -1.042 -2.336 H9 4OD 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 4OD CAG CAH DOUB Y N 1 4OD CAG CAI SING Y N 2 4OD CAH CAQ SING Y N 3 4OD CAI CAS DOUB Y N 4 4OD CAQ BRF SING N N 5 4OD CAQ CAL DOUB Y N 6 4OD CAS CAL SING Y N 7 4OD CAS NAN SING N N 8 4OD NAN CAP DOUB N N 9 4OD CAP NAO SING N N 10 4OD CAP CAT SING N N 11 4OD FAD CAV SING N N 12 4OD OAA NAO SING N N 13 4OD CAM CAT DOUB Y N 14 4OD CAM CAU SING Y N 15 4OD CAT CAK SING Y N 16 4OD FAC CAV SING N N 17 4OD CAV CAU SING N N 18 4OD CAV FAE SING N N 19 4OD CAU CAR DOUB Y N 20 4OD CAK CAJ DOUB Y N 21 4OD CAR CAJ SING Y N 22 4OD CAR FAB SING N N 23 4OD CAM H1 SING N N 24 4OD CAJ H2 SING N N 25 4OD CAK H3 SING N N 26 4OD NAO H4 SING N N 27 4OD OAA H5 SING N N 28 4OD CAL H6 SING N N 29 4OD CAH H7 SING N N 30 4OD CAG H8 SING N N 31 4OD CAI H9 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 4OD SMILES ACDLabs 12.01 "FC(c1c(ccc(c1)/C(NO)=N\c2cc(Br)ccc2)F)(F)F" 4OD InChI InChI 1.03 "InChI=1S/C14H9BrF4N2O/c15-9-2-1-3-10(7-9)20-13(21-22)8-4-5-12(16)11(6-8)14(17,18)19/h1-7,22H,(H,20,21)" 4OD InChIKey InChI 1.03 HYMULNGSTZFRLI-UHFFFAOYSA-N 4OD SMILES_CANONICAL CACTVS 3.385 "ONC(=Nc1cccc(Br)c1)c2ccc(F)c(c2)C(F)(F)F" 4OD SMILES CACTVS 3.385 "ONC(=Nc1cccc(Br)c1)c2ccc(F)c(c2)C(F)(F)F" 4OD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)Br)/N=C(\c2ccc(c(c2)C(F)(F)F)F)/NO" 4OD SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)Br)N=C(c2ccc(c(c2)C(F)(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 4OD "SYSTEMATIC NAME" ACDLabs 12.01 "N'-(3-bromophenyl)-4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidamide" 4OD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N'-(3-bromophenyl)-4-fluoranyl-N-oxidanyl-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 4OD "Create component" 2015-04-27 RCSB 4OD "Initial release" 2015-08-05 RCSB #