data_0WA # _chem_comp.id 0WA _chem_comp.name "4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 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 287.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0WA _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 4G3G _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 0WA C4 C4 C 0 1 Y N N 16.467 9.392 8.417 -5.058 0.268 -0.019 C4 0WA 1 0WA C5 C5 C 0 1 Y N N 15.341 9.486 7.606 -4.026 1.109 -0.399 C5 0WA 2 0WA C7 C7 C 0 1 Y N N 15.426 10.045 6.338 -2.731 0.626 -0.483 C7 0WA 3 0WA C8 C8 C 0 1 Y N N 16.646 10.527 5.869 -2.467 -0.703 -0.186 C8 0WA 4 0WA C10 C10 C 0 1 Y N N 15.847 11.689 3.790 -0.086 -0.358 -0.006 C10 0WA 5 0WA C13 C13 C 0 1 Y N N 14.527 12.863 2.004 1.548 1.429 0.588 C13 0WA 6 0WA C15 C15 C 0 1 Y N N 12.395 12.523 3.182 3.518 0.048 -0.006 C15 0WA 7 0WA C17 C17 C 0 1 Y N N 10.266 12.967 2.191 5.782 0.796 0.198 C17 0WA 8 0WA C20 C20 C 0 1 Y N N 11.740 12.299 4.404 4.017 -1.169 -0.482 C20 0WA 9 0WA O1 O1 O 0 1 N N N 18.970 10.876 6.230 -3.253 -2.852 0.488 O1 0WA 10 0WA C2 C2 C 0 1 Y N N 17.776 10.418 6.687 -3.507 -1.548 0.196 C2 0WA 11 0WA C3 C3 C 0 1 Y N N 17.687 9.853 7.955 -4.799 -1.057 0.284 C3 0WA 12 0WA F6 F6 F 0 1 N N N 14.153 9.027 8.057 -4.283 2.403 -0.688 F6 0WA 13 0WA N9 N9 N 0 1 N N N 16.815 11.100 4.594 -1.159 -1.194 -0.271 N9 0WA 14 0WA N11 N11 N 0 1 Y N N 14.574 11.756 4.003 1.162 -0.665 -0.175 N11 0WA 15 0WA C12 C12 C 0 1 Y N N 13.854 12.387 3.071 2.060 0.270 0.134 C12 0WA 16 0WA S14 S14 S 0 1 Y N N 16.212 12.474 2.255 -0.208 1.289 0.605 S14 0WA 17 0WA C16 C16 C 0 1 Y N N 11.639 12.863 2.053 4.434 1.048 0.338 C16 0WA 18 0WA N18 N18 N 0 1 Y N N 9.683 12.754 3.361 6.211 -0.363 -0.265 N18 0WA 19 0WA C19 C19 C 0 1 Y N N 10.363 12.431 4.456 5.381 -1.334 -0.597 C19 0WA 20 0WA H1 H1 H 0 1 N N N 16.389 8.961 9.404 -6.067 0.648 0.046 H1 0WA 21 0WA H2 H2 H 0 1 N N N 14.546 10.106 5.715 -1.928 1.283 -0.780 H2 0WA 22 0WA H3 H3 H 0 1 N N N 14.106 13.384 1.157 2.117 2.297 0.886 H3 0WA 23 0WA H4 H4 H 0 1 N N N 9.662 13.225 1.334 6.497 1.564 0.457 H4 0WA 24 0WA H5 H5 H 0 1 N N N 12.300 12.029 5.287 3.343 -1.969 -0.754 H5 0WA 25 0WA H6 H6 H 0 1 N N N 19.638 10.735 6.891 -3.044 -3.013 1.419 H6 0WA 26 0WA H7 H7 H 0 1 N N N 18.567 9.774 8.576 -5.606 -1.711 0.581 H7 0WA 27 0WA H8 H8 H 0 1 N N N 17.743 11.081 4.223 -1.003 -2.120 -0.516 H8 0WA 28 0WA H9 H9 H 0 1 N N N 12.115 13.039 1.100 4.090 2.002 0.709 H9 0WA 29 0WA H10 H10 H 0 1 N N N 9.841 12.271 5.388 5.775 -2.270 -0.963 H10 0WA 30 # 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 0WA C13 S14 SING Y N 1 0WA C13 C12 DOUB Y N 2 0WA C16 C17 DOUB Y N 3 0WA C16 C15 SING Y N 4 0WA C17 N18 SING Y N 5 0WA S14 C10 SING Y N 6 0WA C12 C15 SING N N 7 0WA C12 N11 SING Y N 8 0WA C15 C20 DOUB Y N 9 0WA N18 C19 DOUB Y N 10 0WA C10 N11 DOUB Y N 11 0WA C10 N9 SING N N 12 0WA C20 C19 SING Y N 13 0WA N9 C8 SING N N 14 0WA C8 C7 DOUB Y N 15 0WA C8 C2 SING Y N 16 0WA O1 C2 SING N N 17 0WA C7 C5 SING Y N 18 0WA C2 C3 DOUB Y N 19 0WA C5 F6 SING N N 20 0WA C5 C4 DOUB Y N 21 0WA C3 C4 SING Y N 22 0WA C4 H1 SING N N 23 0WA C7 H2 SING N N 24 0WA C13 H3 SING N N 25 0WA C17 H4 SING N N 26 0WA C20 H5 SING N N 27 0WA O1 H6 SING N N 28 0WA C3 H7 SING N N 29 0WA N9 H8 SING N N 30 0WA C16 H9 SING N N 31 0WA C19 H10 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 0WA SMILES ACDLabs 12.01 "Fc1cc(c(O)cc1)Nc2nc(cs2)c3ccncc3" 0WA InChI InChI 1.03 "InChI=1S/C14H10FN3OS/c15-10-1-2-13(19)11(7-10)17-14-18-12(8-20-14)9-3-5-16-6-4-9/h1-8,19H,(H,17,18)" 0WA InChIKey InChI 1.03 RMWZRYBJQMKPMA-UHFFFAOYSA-N 0WA SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(F)cc1Nc2scc(n2)c3ccncc3" 0WA SMILES CACTVS 3.370 "Oc1ccc(F)cc1Nc2scc(n2)c3ccncc3" 0WA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1F)Nc2nc(cs2)c3ccncc3)O" 0WA SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1F)Nc2nc(cs2)c3ccncc3)O" # 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 0WA "SYSTEMATIC NAME" ACDLabs 12.01 "4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}phenol" 0WA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-fluoranyl-2-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0WA "Create component" 2012-07-22 RCSB #