data_0UA # _chem_comp.id 0UA _chem_comp.name "3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H7 Cl2 F N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-15 _chem_comp.pdbx_modified_date 2013-02-15 _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 389.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0UA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4FI7 _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 0UA O1 O1 O 0 1 N N N -0.032 -0.048 -11.707 6.720 -0.286 -0.019 O1 0UA 1 0UA C2 C2 C 0 1 Y N N -0.019 -0.024 -10.349 5.374 -0.103 -0.013 C2 0UA 2 0UA C3 C3 C 0 1 Y N N -0.359 1.101 -9.643 4.849 1.183 -0.005 C3 0UA 3 0UA C4 C4 C 0 1 Y N N -0.368 1.182 -8.275 3.483 1.373 0.001 C4 0UA 4 0UA C5 C5 C 0 1 Y N N -0.021 0.065 -7.571 2.627 0.269 -0.000 C5 0UA 5 0UA C6 C6 C 0 1 Y N N 0.335 -1.102 -8.220 3.158 -1.022 -0.009 C6 0UA 6 0UA CL8 CL8 CL 0 0 N N N 0.774 -2.610 -10.435 5.187 -2.809 -0.038 CL8 0UA 7 0UA C7 C7 C 0 1 Y N N 0.326 -1.124 -9.607 4.525 -1.204 -0.021 C7 0UA 8 0UA CL9 CL9 CL 0 0 N N N -0.811 2.546 -10.497 5.915 2.554 -0.003 CL9 0UA 9 0UA C10 C10 C 0 1 Y N N -0.019 0.141 -6.125 1.164 0.468 0.007 C10 0UA 10 0UA O11 O11 O 0 1 Y N N 0.695 -0.702 -5.358 0.226 -0.502 0.012 O11 0UA 11 0UA N14 N14 N 0 1 Y N N -0.669 1.028 -5.363 0.535 1.622 0.016 N14 0UA 12 0UA N13 N13 N 0 1 Y N N -0.356 0.724 -4.025 -0.735 1.417 0.021 N13 0UA 13 0UA C12 C12 C 0 1 Y N N 0.467 -0.335 -4.058 -0.968 0.125 0.019 C12 0UA 14 0UA C15 C15 C 0 1 Y N N 1.059 -1.016 -2.896 -2.296 -0.524 0.025 C15 0UA 15 0UA C16 C16 C 0 1 Y N N 2.224 -1.724 -3.090 -2.395 -1.916 0.031 C16 0UA 16 0UA C17 C17 C 0 1 Y N N 2.762 -2.351 -1.971 -3.638 -2.516 0.037 C17 0UA 17 0UA C18 C18 C 0 1 Y N N 2.129 -2.261 -0.725 -4.784 -1.740 0.037 C18 0UA 18 0UA C20 C20 C 0 1 Y N N 0.420 -0.900 -1.675 -3.456 0.253 0.032 C20 0UA 19 0UA C19 C19 C 0 1 Y N N 0.939 -1.551 -0.578 -4.692 -0.359 0.032 C19 0UA 20 0UA S21 S21 S 0 1 N N N 0.219 -1.423 0.841 -6.157 0.619 0.031 S21 0UA 21 0UA O23 O23 O 0 1 N N N 0.733 -0.174 1.358 -6.488 0.847 1.395 O23 0UA 22 0UA O22 O22 O 0 1 N N N 0.650 -2.512 1.683 -5.939 1.669 -0.901 O22 0UA 23 0UA H1 H1 H 0 1 N N N 0.232 -0.908 -12.011 7.114 -0.343 0.863 H1 0UA 24 0UA H2 H2 H 0 1 N N N -0.640 2.098 -7.771 3.076 2.373 0.008 H2 0UA 25 0UA H3 H3 H 0 1 N N N 0.615 -1.981 -7.658 2.499 -1.878 -0.010 H3 0UA 26 0UA H4 H4 H 0 1 N N N 2.695 -1.789 -4.060 -1.502 -2.523 0.030 H4 0UA 27 0UA H5 H5 H 0 1 N N N 3.679 -2.914 -2.064 -3.717 -3.593 0.041 H5 0UA 28 0UA H6 H6 H 0 1 N N N 2.569 -2.748 0.133 -5.754 -2.214 0.041 H6 0UA 29 0UA H7 H7 H 0 1 N N N -0.477 -0.305 -1.583 -3.386 1.331 0.032 H7 0UA 30 0UA F1 N1 F 0 1 N Y N ? ? ? -7.338 -0.291 -0.576 F1 0UA 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 0UA O1 C2 SING N N 1 0UA CL9 C3 SING N N 2 0UA CL8 C7 SING N N 3 0UA C2 C3 DOUB Y N 4 0UA C2 C7 SING Y N 5 0UA C3 C4 SING Y N 6 0UA C7 C6 DOUB Y N 7 0UA C4 C5 DOUB Y N 8 0UA C6 C5 SING Y N 9 0UA C5 C10 SING N N 10 0UA C10 N14 DOUB Y N 11 0UA C10 O11 SING Y N 12 0UA N14 N13 SING Y N 13 0UA O11 C12 SING Y N 14 0UA C12 N13 DOUB Y N 15 0UA C12 C15 SING N N 16 0UA C16 C15 DOUB Y N 17 0UA C16 C17 SING Y N 18 0UA C15 C20 SING Y N 19 0UA C17 C18 DOUB Y N 20 0UA C20 C19 DOUB Y N 21 0UA C18 C19 SING Y N 22 0UA C19 S21 SING N N 23 0UA S21 O23 DOUB N N 24 0UA S21 O22 DOUB N N 25 0UA O1 H1 SING N N 26 0UA C4 H2 SING N N 27 0UA C6 H3 SING N N 28 0UA C16 H4 SING N N 29 0UA C17 H5 SING N N 30 0UA C18 H6 SING N N 31 0UA C20 H7 SING N N 32 0UA S21 F1 SING N N 33 # 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 0UA SMILES ACDLabs 12.01 "FS(=O)(=O)c3cccc(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3" 0UA InChI InChI 1.03 "InChI=1S/C14H7Cl2FN2O4S/c15-10-5-8(6-11(16)12(10)20)14-19-18-13(23-14)7-2-1-3-9(4-7)24(17,21)22/h1-6,20H" 0UA InChIKey InChI 1.03 QNTFSMWZVMUNMD-UHFFFAOYSA-N 0UA SMILES_CANONICAL CACTVS 3.370 "Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cccc(c3)[S](F)(=O)=O" 0UA SMILES CACTVS 3.370 "Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cccc(c3)[S](F)(=O)=O" 0UA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl" 0UA SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl" # 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 0UA "SYSTEMATIC NAME" ACDLabs 12.01 "3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride" 0UA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[5-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0UA "Create component" 2012-06-15 RCSB 0UA "Other modification" 2012-06-25 RCSB 0UA "Initial release" 2013-02-15 RCSB #