data_0UC # _chem_comp.id 0UC _chem_comp.name "4-bromo-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 H6 Br 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 468.082 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0UC _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 4FI8 _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 0UC CL8 CL8 CL 0 0 N N N 0.676 -2.675 -10.270 -5.273 -2.423 -0.008 CL8 0UC 1 0UC C7 C7 C 0 1 Y N N 0.275 -1.119 -9.515 -4.647 -0.803 -0.002 C7 0UC 2 0UC C2 C2 C 0 1 Y N N 0.021 -0.063 -10.338 -5.520 0.278 -0.003 C2 0UC 3 0UC O1 O1 O 0 1 N N N 0.093 -0.187 -11.684 -6.862 0.066 -0.009 O1 0UC 4 0UC C3 C3 C 0 1 Y N N -0.303 1.126 -9.759 -5.024 1.576 0.002 C3 0UC 5 0UC CL9 CL9 CL 0 0 N N N -0.637 2.516 -10.792 -6.119 2.923 0.001 CL9 0UC 6 0UC C4 C4 C 0 1 Y N N -0.371 1.296 -8.399 -3.662 1.796 0.008 C4 0UC 7 0UC C6 C6 C 0 1 Y N N 0.209 -1.001 -8.136 -3.285 -0.592 0.009 C6 0UC 8 0UC C5 C5 C 0 1 Y N N -0.112 0.232 -7.582 -2.782 0.711 0.009 C5 0UC 9 0UC C10 C10 C 0 1 Y N N -0.225 0.391 -6.140 -1.323 0.942 0.016 C10 0UC 10 0UC O11 O11 O 0 1 Y N N 0.231 -0.537 -5.275 -0.365 -0.007 0.012 O11 0UC 11 0UC N14 N14 N 0 1 Y N N -0.802 1.395 -5.473 -0.721 2.110 0.021 N14 0UC 12 0UC N13 N13 N 0 1 Y N N -0.731 1.094 -4.107 0.554 1.933 0.026 N13 0UC 13 0UC C12 C12 C 0 1 Y N N -0.056 -0.079 -4.006 0.816 0.646 0.021 C12 0UC 14 0UC C15 C15 C 0 1 Y N N 0.231 -0.806 -2.746 2.157 0.027 0.021 C15 0UC 15 0UC C16 C16 C 0 1 Y N N 1.338 -1.616 -2.497 2.288 -1.364 0.011 C16 0UC 16 0UC C17 C17 C 0 1 Y N N 1.480 -2.259 -1.278 3.545 -1.935 0.011 C17 0UC 17 0UC C18 C18 C 0 1 Y N N 0.522 -2.097 -0.304 4.672 -1.134 0.020 C18 0UC 18 0UC C20 C20 C 0 1 Y N N -0.714 -0.642 -1.760 3.300 0.829 0.024 C20 0UC 19 0UC C19 C19 C 0 1 Y N N -0.577 -1.286 -0.538 4.549 0.245 0.030 C19 0UC 20 0UC S21 S21 S 0 1 N N N -1.696 -1.141 0.605 5.992 1.255 0.035 S21 0UC 21 0UC O23 O23 O 0 1 N N N -2.409 0.077 0.399 5.752 2.303 -0.895 O23 0UC 22 0UC O22 O22 O 0 1 N N N -1.041 -1.168 1.887 6.315 1.486 1.399 O22 0UC 23 0UC BR1 BR1 BR 0 0 N N N 2.766 -1.962 -3.668 0.747 -2.461 -0.000 BR1 0UC 24 0UC H1 H1 H 0 1 N N N 0.330 -1.079 -11.908 -7.247 0.006 -0.894 H1 0UC 25 0UC H2 H2 H 0 1 N N N -0.626 2.258 -7.980 -3.277 2.805 0.012 H2 0UC 26 0UC H3 H3 H 0 1 N N N 0.404 -1.853 -7.502 -2.607 -1.433 0.014 H3 0UC 27 0UC H4 H4 H 0 1 N N N 2.340 -2.885 -1.093 3.648 -3.010 0.004 H4 0UC 28 0UC H5 H5 H 0 1 N N N 0.627 -2.603 0.645 5.653 -1.586 0.019 H5 0UC 29 0UC H6 H6 H 0 1 N N N -1.569 -0.007 -1.938 3.205 1.905 0.027 H6 0UC 30 0UC F1 N1 F 0 1 N Y N ? ? ? 7.194 0.374 -0.574 F1 0UC 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 0UC O1 C2 SING N N 1 0UC CL9 C3 SING N N 2 0UC C2 C3 DOUB Y N 3 0UC C2 C7 SING Y N 4 0UC CL8 C7 SING N N 5 0UC C3 C4 SING Y N 6 0UC C7 C6 DOUB Y N 7 0UC C4 C5 DOUB Y N 8 0UC C6 C5 SING Y N 9 0UC C5 C10 SING N N 10 0UC C10 N14 DOUB Y N 11 0UC C10 O11 SING Y N 12 0UC N14 N13 SING Y N 13 0UC O11 C12 SING Y N 14 0UC N13 C12 DOUB Y N 15 0UC C12 C15 SING N N 16 0UC BR1 C16 SING N N 17 0UC C15 C16 DOUB Y N 18 0UC C15 C20 SING Y N 19 0UC C16 C17 SING Y N 20 0UC C20 C19 DOUB Y N 21 0UC C17 C18 DOUB Y N 22 0UC C19 C18 SING Y N 23 0UC C19 S21 SING N N 24 0UC O23 S21 DOUB N N 25 0UC S21 O22 DOUB N N 26 0UC O1 H1 SING N N 27 0UC C4 H2 SING N N 28 0UC C6 H3 SING N N 29 0UC C17 H4 SING N N 30 0UC C18 H5 SING N N 31 0UC C20 H6 SING N N 32 0UC 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 0UC SMILES ACDLabs 12.01 "FS(=O)(=O)c3ccc(Br)c(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3" 0UC InChI InChI 1.03 "InChI=1S/C14H6BrCl2FN2O4S/c15-9-2-1-7(25(18,22)23)5-8(9)14-20-19-13(24-14)6-3-10(16)12(21)11(17)4-6/h1-5,21H" 0UC InChIKey InChI 1.03 KMBWJLSUKYOSGS-UHFFFAOYSA-N 0UC SMILES_CANONICAL CACTVS 3.370 "Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cc(ccc3Br)[S](F)(=O)=O" 0UC SMILES CACTVS 3.370 "Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cc(ccc3Br)[S](F)(=O)=O" 0UC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)Br" 0UC SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)Br" # 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 0UC "SYSTEMATIC NAME" ACDLabs 12.01 "4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride" 0UC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[5-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-1,3,4-oxadiazol-2-yl]-4-bromanyl-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 0UC "Create component" 2012-06-15 RCSB 0UC "Other modification" 2012-06-25 RCSB 0UC "Initial release" 2013-02-15 RCSB #