data_IUU # _chem_comp.id IUU _chem_comp.name "4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboxamidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 Cl F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-13 _chem_comp.pdbx_modified_date 2017-04-28 _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 271.636 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IUU _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 5XE1 _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 IUU FAR F1 F 0 1 N N N -8.812 32.318 -31.915 -4.913 -0.766 -0.329 FAR IUU 1 IUU CAL C1 C 0 1 Y N N -10.067 31.914 -32.106 -3.565 -0.814 -0.265 CAL IUU 2 IUU CAM C2 C 0 1 Y N N -10.298 30.561 -32.152 -2.859 0.254 0.265 CAM IUU 3 IUU CL CL1 CL 0 0 N N N -8.899 29.462 -31.963 -3.707 1.653 0.845 CLAQ IUU 4 IUU CAK C3 C 0 1 Y N N -11.095 32.838 -32.246 -2.891 -1.933 -0.723 CAK IUU 5 IUU CAJ C4 C 0 1 Y N N -12.400 32.374 -32.453 -1.512 -1.985 -0.658 CAJ IUU 6 IUU CAI C5 C 0 1 Y N N -12.618 31.017 -32.490 -0.801 -0.914 -0.133 CAI IUU 7 IUU CAN C6 C 0 1 Y N N -11.578 30.092 -32.315 -1.479 0.206 0.332 CAN IUU 8 IUU NAH N1 N 0 1 N N N -13.871 30.830 -32.849 0.595 -0.965 -0.065 NAH IUU 9 IUU CAG C7 C 0 1 N N N -14.547 30.663 -33.883 1.341 0.186 -0.264 CAG IUU 10 IUU NAO N2 N 0 1 N N N -15.819 30.469 -33.448 0.752 1.289 -0.620 NAO IUU 11 IUU OAP O1 O 0 1 N N N -16.245 29.497 -33.942 1.523 2.436 -0.928 OAP IUU 12 IUU CAA C8 C 0 1 Y N N -13.901 30.225 -35.091 2.809 0.159 -0.069 CAA IUU 13 IUU CAB C9 C 0 1 Y N N -13.982 28.831 -35.421 3.652 -0.929 0.478 CAB IUU 14 IUU NAF N3 N 0 1 N N N -14.721 27.908 -34.783 3.265 -2.180 0.938 NAF IUU 15 IUU NAC N4 N 0 1 Y N N -13.292 28.519 -36.528 4.858 -0.412 0.419 NAC IUU 16 IUU OAD O2 O 0 1 Y N N -12.760 29.718 -36.790 4.796 0.703 -0.043 OAD IUU 17 IUU NAE N5 N 0 1 Y N N -13.059 30.759 -35.978 3.693 1.093 -0.345 NAE IUU 18 IUU H1 H1 H 0 1 N N N -10.891 33.897 -32.196 -3.443 -2.766 -1.132 H1 IUU 19 IUU H2 H2 H 0 1 N N N -13.218 33.068 -32.581 -0.987 -2.859 -1.015 H2 IUU 20 IUU H3 H3 H 0 1 N N N -11.780 29.031 -32.309 -0.928 1.040 0.740 H3 IUU 21 IUU H4 H4 H 0 1 N N N -14.463 30.818 -32.043 1.041 -1.806 0.120 H4 IUU 22 IUU H5 H5 H 0 1 N N N -17.135 29.353 -33.643 0.998 3.206 -1.182 H5 IUU 23 IUU H6 H6 H 0 1 N N N -14.650 27.034 -35.263 2.348 -2.477 0.825 H6 IUU 24 IUU H7 H7 H 0 1 N N N -14.386 27.802 -33.847 3.911 -2.759 1.373 H7 IUU 25 # 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 IUU OAD NAC SING Y N 1 IUU OAD NAE SING Y N 2 IUU NAC CAB DOUB Y N 3 IUU NAE CAA DOUB Y N 4 IUU CAB CAA SING Y N 5 IUU CAB NAF SING N N 6 IUU CAA CAG SING N N 7 IUU OAP NAO SING N N 8 IUU CAG NAO DOUB N E 9 IUU CAG NAH SING N N 10 IUU NAH CAI SING N N 11 IUU CAI CAJ DOUB Y N 12 IUU CAI CAN SING Y N 13 IUU CAJ CAK SING Y N 14 IUU CAN CAM DOUB Y N 15 IUU CAK CAL DOUB Y N 16 IUU CAM CAL SING Y N 17 IUU CAM CL SING N N 18 IUU CAL FAR SING N N 19 IUU CAK H1 SING N N 20 IUU CAJ H2 SING N N 21 IUU CAN H3 SING N N 22 IUU NAH H4 SING N N 23 IUU OAP H5 SING N N 24 IUU NAF H6 SING N N 25 IUU NAF H7 SING N N 26 # 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 IUU InChI InChI 1.03 "InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)" IUU InChIKey InChI 1.03 HGXSLPIXNPASGZ-UHFFFAOYSA-N IUU SMILES_CANONICAL CACTVS 3.385 "Nc1nonc1C(/Nc2ccc(F)c(Cl)c2)=N\O" IUU SMILES CACTVS 3.385 "Nc1nonc1C(Nc2ccc(F)c(Cl)c2)=NO" IUU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1N/C(=N/O)/c2c(non2)N)Cl)F" IUU SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NC(=NO)c2c(non2)N)Cl)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 IUU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-azanyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-~{N}'-oxidanyl-1,2,5-oxadiazole-3-carboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IUU "Create component" 2017-04-13 RCSB IUU "Initial release" 2017-05-03 RCSB #