data_0WB # _chem_comp.id 0WB _chem_comp.name "3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 F N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-22 _chem_comp.pdbx_modified_date 2012-08-03 _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 311.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0WB _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 4G3F _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 0WB C7 C7 C 0 1 Y N N 15.326 10.258 6.093 -3.263 0.442 0.572 C7 0WB 1 0WB C2 C2 C 0 1 Y N N 17.693 10.521 6.454 -3.817 -1.712 -0.346 C2 0WB 2 0WB C10 C10 C 0 1 Y N N 15.843 11.882 3.586 -0.547 -0.157 -0.097 C10 0WB 3 0WB C4 C4 C 0 1 Y N N 16.355 9.470 8.129 -5.552 -0.132 0.146 C4 0WB 4 0WB O1 O1 O 0 1 N N N 18.889 10.966 5.988 -3.430 -2.930 -0.810 O1 0WB 5 0WB C3 C3 C 0 1 Y N N 17.604 9.905 7.694 -5.159 -1.371 -0.326 C3 0WB 6 0WB C5 C5 C 0 1 Y N N 15.234 9.647 7.337 -4.606 0.776 0.589 C5 0WB 7 0WB F6 F6 F 0 1 N N N 14.020 9.218 7.767 -4.994 1.989 1.040 F6 0WB 8 0WB C8 C8 C 0 1 Y N N 16.563 10.706 5.661 -2.863 -0.801 0.105 C8 0WB 9 0WB N9 N9 N 0 1 N N N 16.769 11.324 4.427 -1.505 -1.141 0.087 N9 0WB 10 0WB N11 N11 N 0 1 Y N N 14.553 11.952 3.725 0.735 -0.333 -0.007 N11 0WB 11 0WB C12 C12 C 0 1 Y N N 13.908 12.561 2.719 1.505 0.734 -0.217 C12 0WB 12 0WB C13 C13 C 0 1 Y N N 14.678 13.023 1.716 0.846 1.871 -0.501 C13 0WB 13 0WB S14 S14 S 0 1 Y N N 16.356 12.648 2.082 -0.881 1.525 -0.499 S14 0WB 14 0WB C15 C15 C 0 1 Y N N 12.439 12.758 2.697 2.985 0.671 -0.144 C15 0WB 15 0WB C16 C16 C 0 1 Y N N 11.743 12.712 3.898 3.617 -0.532 0.154 C16 0WB 16 0WB C17 C17 C 0 1 Y N N 10.364 12.919 3.903 5.009 -0.584 0.221 C17 0WB 17 0WB C18 C18 C 0 1 Y N N 9.697 13.173 2.704 5.759 0.572 -0.011 C18 0WB 18 0WB C19 C19 C 0 1 Y N N 10.392 13.214 1.510 5.123 1.762 -0.306 C19 0WB 19 0WB C20 C20 C 0 1 Y N N 11.764 13.017 1.501 3.745 1.816 -0.378 C20 0WB 20 0WB C21 C21 C 0 1 N N N 9.658 12.880 5.150 5.668 -1.817 0.527 C21 0WB 21 0WB N22 N22 N 0 1 N N N 9.121 12.844 6.152 6.191 -2.796 0.770 N22 0WB 22 0WB H1 H1 H 0 1 N N N 14.449 10.381 5.474 -2.526 1.152 0.919 H1 0WB 23 0WB H2 H2 H 0 1 N N N 16.260 8.991 9.092 -6.600 0.132 0.160 H2 0WB 24 0WB H3 H3 H 0 1 N N N 19.568 10.776 6.625 -3.246 -2.949 -1.759 H3 0WB 25 0WB H4 H4 H 0 1 N N N 18.482 9.766 8.307 -5.899 -2.074 -0.680 H4 0WB 26 0WB H5 H5 H 0 1 N N N 17.718 11.365 4.115 -1.235 -2.065 0.203 H5 0WB 27 0WB H6 H6 H 0 1 N N N 14.324 13.537 0.835 1.299 2.830 -0.701 H6 0WB 28 0WB H7 H7 H 0 1 N N N 12.267 12.517 4.822 3.032 -1.422 0.333 H7 0WB 29 0WB H8 H8 H 0 1 N N N 8.630 13.339 2.709 6.837 0.535 0.041 H8 0WB 30 0WB H9 H9 H 0 1 N N N 9.867 13.399 0.585 5.707 2.653 -0.484 H9 0WB 31 0WB H10 H10 H 0 1 N N N 12.311 13.064 0.571 3.255 2.750 -0.609 H10 0WB 32 # 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 0WB C20 C19 DOUB Y N 1 0WB C20 C15 SING Y N 2 0WB C19 C18 SING Y N 3 0WB C13 S14 SING Y N 4 0WB C13 C12 DOUB Y N 5 0WB S14 C10 SING Y N 6 0WB C15 C12 SING N N 7 0WB C15 C16 DOUB Y N 8 0WB C18 C17 DOUB Y N 9 0WB C12 N11 SING Y N 10 0WB C10 N11 DOUB Y N 11 0WB C10 N9 SING N N 12 0WB C16 C17 SING Y N 13 0WB C17 C21 SING N N 14 0WB N9 C8 SING N N 15 0WB C21 N22 TRIP N N 16 0WB C8 C7 DOUB Y N 17 0WB C8 C2 SING Y N 18 0WB O1 C2 SING N N 19 0WB C7 C5 SING Y N 20 0WB C2 C3 DOUB Y N 21 0WB C5 F6 SING N N 22 0WB C5 C4 DOUB Y N 23 0WB C3 C4 SING Y N 24 0WB C7 H1 SING N N 25 0WB C4 H2 SING N N 26 0WB O1 H3 SING N N 27 0WB C3 H4 SING N N 28 0WB N9 H5 SING N N 29 0WB C13 H6 SING N N 30 0WB C16 H7 SING N N 31 0WB C18 H8 SING N N 32 0WB C19 H9 SING N N 33 0WB C20 H10 SING N N 34 # 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 0WB SMILES ACDLabs 12.01 "N#Cc3cccc(c1nc(sc1)Nc2c(O)ccc(F)c2)c3" 0WB InChI InChI 1.03 "InChI=1S/C16H10FN3OS/c17-12-4-5-15(21)13(7-12)19-16-20-14(9-22-16)11-3-1-2-10(6-11)8-18/h1-7,9,21H,(H,19,20)" 0WB InChIKey InChI 1.03 WLSORBAAVBPTGJ-UHFFFAOYSA-N 0WB SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(F)cc1Nc2scc(n2)c3cccc(c3)C#N" 0WB SMILES CACTVS 3.370 "Oc1ccc(F)cc1Nc2scc(n2)c3cccc(c3)C#N" 0WB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2csc(n2)Nc3cc(ccc3O)F)C#N" 0WB SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2csc(n2)Nc3cc(ccc3O)F)C#N" # 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 0WB "SYSTEMATIC NAME" ACDLabs 12.01 "3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile" 0WB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[2-[(5-fluoranyl-2-oxidanyl-phenyl)amino]-1,3-thiazol-4-yl]benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0WB "Create component" 2012-07-22 RCSB #