data_1A7 # _chem_comp.id 1A7 _chem_comp.name "4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 F N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-15 _chem_comp.pdbx_modified_date 2013-03-29 _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 195.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1A7 _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 4HXN _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 1A7 FAB FAB F 0 1 N N N -6.653 6.606 0.801 1.419 -2.101 0.006 FAB DRG 1 1A7 CAJ CAJ C 0 1 Y N N -7.283 7.417 -0.027 1.900 -0.838 0.003 CAJ DRG 2 1A7 CAE CAE C 0 1 Y N N -6.558 8.381 -0.721 3.264 -0.616 0.002 CAE DRG 3 1A7 CAC CAC C 0 1 Y N N -7.195 9.258 -1.587 3.757 0.676 -0.001 CAC DRG 4 1A7 CAD CAD C 0 1 Y N N -8.568 9.173 -1.762 2.890 1.754 -0.003 CAD DRG 5 1A7 CAF CAF C 0 1 Y N N -9.287 8.211 -1.066 1.525 1.547 -0.002 CAF DRG 6 1A7 CAL CAL C 0 1 Y N N -8.658 7.326 -0.197 1.020 0.247 -0.005 CAL DRG 7 1A7 CAK CAK C 0 1 N N N -9.521 6.330 0.502 -0.442 0.019 -0.004 CAK DRG 8 1A7 CAG CAG C 0 1 N N N -9.217 5.437 1.534 -0.951 -1.220 -0.006 CAG DRG 9 1A7 SAI SAI S 0 1 N N N -10.449 4.588 1.942 -2.711 -1.005 -0.003 SAI DRG 10 1A7 CAM CAM C 0 1 N N N -11.580 5.185 0.922 -2.634 0.767 0.001 CAM DRG 11 1A7 OAA OAA O 0 1 N N N -12.889 4.847 0.796 -3.570 1.547 0.004 OAA DRG 12 1A7 NAH NAH N 0 1 N N N -10.960 6.215 0.099 -1.324 1.064 0.006 NAH DRG 13 1A7 H1 H1 H 0 1 N N N -5.489 8.447 -0.584 3.946 -1.454 0.004 H1 DRG 14 1A7 H2 H2 H 0 1 N N N -6.625 10.003 -2.122 4.824 0.845 -0.002 H2 DRG 15 1A7 H3 H3 H 0 1 N N N -9.074 9.850 -2.434 3.282 2.761 -0.006 H3 DRG 16 1A7 H4 H4 H 0 1 N N N -10.357 8.149 -1.202 0.850 2.390 -0.002 H4 DRG 17 1A7 H5 H5 H 0 1 N N N -8.243 5.349 1.991 -0.406 -2.153 -0.009 H5 DRG 18 1A7 H6 H6 H 0 1 N N N -11.415 6.752 -0.611 -1.015 1.984 0.013 H6 DRG 19 # 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 1A7 CAD CAC DOUB Y N 1 1A7 CAD CAF SING Y N 2 1A7 CAC CAE SING Y N 3 1A7 CAF CAL DOUB Y N 4 1A7 CAE CAJ DOUB Y N 5 1A7 CAL CAJ SING Y N 6 1A7 CAL CAK SING N N 7 1A7 CAJ FAB SING N N 8 1A7 NAH CAK SING N N 9 1A7 NAH CAM SING N N 10 1A7 CAK CAG DOUB N N 11 1A7 OAA CAM DOUB N N 12 1A7 CAM SAI SING N N 13 1A7 CAG SAI SING N N 14 1A7 CAE H1 SING N N 15 1A7 CAC H2 SING N N 16 1A7 CAD H3 SING N N 17 1A7 CAF H4 SING N N 18 1A7 CAG H5 SING N N 19 1A7 NAH H6 SING N N 20 # 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 1A7 SMILES ACDLabs 12.01 "O=C2SC=C(c1c(F)cccc1)N2" 1A7 InChI InChI 1.03 "InChI=1S/C9H6FNOS/c10-7-4-2-1-3-6(7)8-5-13-9(12)11-8/h1-5H,(H,11,12)" 1A7 InChIKey InChI 1.03 WPBUAOKGWQBCMU-UHFFFAOYSA-N 1A7 SMILES_CANONICAL CACTVS 3.370 "Fc1ccccc1C2=CSC(=O)N2" 1A7 SMILES CACTVS 3.370 "Fc1ccccc1C2=CSC(=O)N2" 1A7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C2=CSC(=O)N2)F" 1A7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C2=CSC(=O)N2)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 1A7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one" 1A7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(2-fluorophenyl)-3H-1,3-thiazol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1A7 "Create component" 2012-11-15 RCSB 1A7 "Initial release" 2013-04-03 RCSB #