data_JUT # _chem_comp.id JUT _chem_comp.name "4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 F2 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-02 _chem_comp.pdbx_modified_date 2020-04-10 _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 212.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JUT _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 6R8G _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 JUT CAN C1 C 0 1 Y N N 47.352 43.994 -7.190 -1.107 -0.866 -0.000 CAN JUT 1 JUT CAL C2 C 0 1 Y N N 46.930 45.296 -6.772 -2.488 -0.822 -0.000 CAL JUT 2 JUT FAM F1 F 0 1 N N N 47.295 46.392 -7.306 -3.200 -1.970 -0.000 FAM JUT 3 JUT CAJ C3 C 0 1 Y N N 46.025 45.467 -5.692 -3.145 0.401 0.000 CAJ JUT 4 JUT FAK F2 F 0 1 N N N 45.551 46.573 -5.219 -4.495 0.441 -0.000 FAK JUT 5 JUT CAI C4 C 0 1 Y N N 45.548 44.397 -5.063 -2.419 1.580 0.001 CAI JUT 6 JUT CAH C5 C 0 1 Y N N 45.917 43.144 -5.430 -1.039 1.545 0.001 CAH JUT 7 JUT CAG C6 C 0 1 Y N N 46.773 42.921 -6.477 -0.375 0.320 0.000 CAG JUT 8 JUT CAD C7 C 0 1 Y N N 46.979 41.618 -6.552 1.108 0.278 0.001 CAD JUT 9 JUT NAC N1 N 0 1 Y N N 46.482 40.770 -5.557 1.789 -0.867 0.000 NAC JUT 10 JUT CAB C8 C 0 1 Y N N 46.819 39.482 -5.737 3.083 -0.779 0.000 CAB JUT 11 JUT NAA N2 N 0 1 N N N 46.535 38.467 -4.971 3.958 -1.853 -0.000 NAA JUT 12 JUT SAF S1 S 0 1 Y N N 47.712 39.348 -7.110 3.555 0.917 0.001 SAF JUT 13 JUT CAE C9 C 0 1 Y N N 47.691 41.038 -7.512 1.859 1.393 -0.004 CAE JUT 14 JUT H1 H1 H 0 1 N N N 48.060 43.843 -7.991 -0.597 -1.817 0.004 H1 JUT 15 JUT H2 H2 H 0 1 N N N 44.855 44.528 -4.245 -2.934 2.530 0.001 H2 JUT 16 JUT H3 H3 H 0 1 N N N 45.526 42.299 -4.882 -0.475 2.466 0.001 H3 JUT 17 JUT H4 H4 H 0 1 N N N 46.940 37.636 -5.354 3.613 -2.760 -0.001 H4 JUT 18 JUT H5 H5 H 0 1 N N N 46.905 38.627 -4.056 4.915 -1.699 -0.000 H5 JUT 19 JUT H6 H6 H 0 1 N N N 48.157 41.515 -8.361 1.486 2.406 -0.006 H6 JUT 20 # # 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 JUT CAE SAF SING Y N 1 JUT CAE CAD DOUB Y N 2 JUT FAM CAL SING N N 3 JUT CAN CAL DOUB Y N 4 JUT CAN CAG SING Y N 5 JUT SAF CAB SING Y N 6 JUT CAL CAJ SING Y N 7 JUT CAD CAG SING N N 8 JUT CAD NAC SING Y N 9 JUT CAG CAH DOUB Y N 10 JUT CAB NAC DOUB Y N 11 JUT CAB NAA SING N N 12 JUT CAJ FAK SING N N 13 JUT CAJ CAI DOUB Y N 14 JUT CAH CAI SING Y N 15 JUT CAN H1 SING N N 16 JUT CAI H2 SING N N 17 JUT CAH H3 SING N N 18 JUT NAA H4 SING N N 19 JUT NAA H5 SING N N 20 JUT CAE H6 SING N N 21 # # 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 JUT InChI InChI 1.03 "InChI=1S/C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)" JUT InChIKey InChI 1.03 NDCSJUJQMRFHEX-UHFFFAOYSA-N JUT SMILES_CANONICAL CACTVS 3.385 "Nc1scc(n1)c2ccc(F)c(F)c2" JUT SMILES CACTVS 3.385 "Nc1scc(n1)c2ccc(F)c(F)c2" JUT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1c2csc(n2)N)F)F" JUT SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1c2csc(n2)N)F)F" # _pdbx_chem_comp_identifier.comp_id JUT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JUT "Create component" 2019-04-02 RCSB JUT "Initial release" 2020-04-15 RCSB ##