data_F1T # _chem_comp.id F1T _chem_comp.name "3,6-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 F3 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-16 _chem_comp.pdbx_modified_date 2018-09-14 _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 308.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1T _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 6GJG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 F1T N1 N1 N 0 1 Y N N 12.746 -11.256 -8.524 -3.542 1.929 -0.106 N1 F1T 1 F1T N3 N2 N 0 1 N N N 10.318 -11.078 -5.201 -0.811 -1.131 -0.059 N3 F1T 2 F1T C4 C1 C 0 1 N N N 12.646 -13.669 -8.404 -1.751 3.560 -0.298 C4 F1T 3 F1T C5 C2 C 0 1 Y N N 11.196 -11.104 -6.245 -1.739 -0.109 -0.075 C5 F1T 4 F1T C6 C3 C 0 1 Y N N 10.000 -12.019 -4.200 0.555 -0.835 -0.031 C6 F1T 5 F1T C7 C4 C 0 1 Y N N 8.850 -11.805 -3.448 1.008 0.296 0.636 C7 F1T 6 F1T C8 C5 C 0 1 Y N N 8.475 -12.716 -2.475 2.358 0.586 0.662 C8 F1T 7 F1T C10 C6 C 0 1 Y N N 10.447 -13.999 -2.903 2.811 -1.374 -0.641 C10 F1T 8 F1T C13 C7 C 0 1 Y N N 11.629 -9.869 -6.804 -3.107 -0.379 0.013 C13 F1T 9 F1T F2 F1 F 0 1 N N N 7.783 -14.419 -0.452 5.317 -0.533 1.171 F2 F1T 10 F1T C12 C8 C 0 1 N N N 8.828 -14.833 -1.173 4.731 0.072 0.054 C12 F1T 11 F1T F F2 F 0 1 N N N 9.785 -15.114 -0.287 4.906 1.459 0.130 F F1T 12 F1T F1 F3 F 0 1 N N N 8.453 -15.998 -1.728 5.337 -0.411 -1.111 F1 F1T 13 F1T C9 C9 C 0 1 Y N N 9.264 -13.826 -2.191 3.259 -0.248 0.024 C9 F1T 14 F1T C11 C10 C 0 1 Y N N 10.811 -13.113 -3.903 1.463 -1.673 -0.666 C11 F1T 15 F1T N2 N3 N 0 1 Y N N 11.616 -12.294 -6.708 -1.356 1.164 -0.172 N2 F1T 16 F1T C3 C11 C 0 1 Y N N 12.336 -12.325 -7.833 -2.244 2.141 -0.186 C3 F1T 17 F1T C1 C12 C 0 1 Y N N 11.628 -8.449 -6.629 -3.974 -1.549 0.130 C1 F1T 18 F1T C C13 C 0 1 N N N 11.114 -7.625 -5.490 -3.554 -2.995 0.198 C F1T 19 F1T C2 C14 C 0 1 Y N N 12.389 -10.114 -7.964 -4.021 0.696 -0.006 C2 F1T 20 F1T O O1 O 0 1 Y N N 12.769 -8.928 -8.439 -5.233 0.131 0.092 O F1T 21 F1T N N4 N 0 1 Y N N 12.284 -7.874 -7.599 -5.186 -1.076 0.164 N F1T 22 F1T H1 H1 H 0 1 N N N 9.799 -10.226 -5.132 -1.106 -2.055 -0.068 H1 F1T 23 F1T H2 H2 H 0 1 N N N 13.191 -13.548 -9.352 -1.580 3.965 0.699 H2 F1T 24 F1T H3 H3 H 0 1 N N N 13.267 -14.235 -7.694 -0.819 3.578 -0.863 H3 F1T 25 F1T H4 H4 H 0 1 N N N 11.709 -14.215 -8.587 -2.499 4.165 -0.812 H4 F1T 26 F1T H5 H5 H 0 1 N N N 8.248 -10.926 -3.623 0.306 0.948 1.133 H5 F1T 27 F1T H6 H6 H 0 1 N N N 7.556 -12.563 -1.928 2.711 1.466 1.180 H6 F1T 28 F1T H7 H7 H 0 1 N N N 11.090 -14.836 -2.673 3.517 -2.024 -1.138 H7 F1T 29 F1T H8 H8 H 0 1 N N N 11.726 -13.270 -4.455 1.114 -2.556 -1.181 H8 F1T 30 F1T H9 H9 H 0 1 N N N 11.385 -6.571 -5.648 -3.400 -3.280 1.239 H9 F1T 31 F1T H10 H10 H 0 1 N N N 10.019 -7.718 -5.435 -4.333 -3.620 -0.239 H10 F1T 32 F1T H11 H11 H 0 1 N N N 11.560 -7.981 -4.550 -2.625 -3.130 -0.357 H11 F1T 33 # 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 F1T N1 C2 DOUB Y N 1 F1T N1 C3 SING Y N 2 F1T O C2 SING Y N 3 F1T O N SING Y N 4 F1T C4 C3 SING N N 5 F1T C2 C13 SING Y N 6 F1T C3 N2 DOUB Y N 7 F1T N C1 DOUB Y N 8 F1T C13 C1 SING Y N 9 F1T C13 C5 DOUB Y N 10 F1T N2 C5 SING Y N 11 F1T C1 C SING N N 12 F1T C5 N3 SING N N 13 F1T N3 C6 SING N N 14 F1T C6 C11 DOUB Y N 15 F1T C6 C7 SING Y N 16 F1T C11 C10 SING Y N 17 F1T C7 C8 DOUB Y N 18 F1T C10 C9 DOUB Y N 19 F1T C8 C9 SING Y N 20 F1T C9 C12 SING N N 21 F1T F1 C12 SING N N 22 F1T C12 F2 SING N N 23 F1T C12 F SING N N 24 F1T N3 H1 SING N N 25 F1T C4 H2 SING N N 26 F1T C4 H3 SING N N 27 F1T C4 H4 SING N N 28 F1T C7 H5 SING N N 29 F1T C8 H6 SING N N 30 F1T C10 H7 SING N N 31 F1T C11 H8 SING N N 32 F1T C H9 SING N N 33 F1T C H10 SING N N 34 F1T C H11 SING N N 35 # 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 F1T InChI InChI 1.03 "InChI=1S/C14H11F3N4O/c1-7-11-12(18-8(2)19-13(11)22-21-7)20-10-5-3-9(4-6-10)14(15,16)17/h3-6H,1-2H3,(H,18,19,20)" F1T InChIKey InChI 1.03 DICIXXZXANPVKT-UHFFFAOYSA-N F1T SMILES_CANONICAL CACTVS 3.385 "Cc1nc(Nc2ccc(cc2)C(F)(F)F)c3c(C)noc3n1" F1T SMILES CACTVS 3.385 "Cc1nc(Nc2ccc(cc2)C(F)(F)F)c3c(C)noc3n1" F1T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(nc(nc2on1)C)Nc3ccc(cc3)C(F)(F)F" F1T SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(nc(nc2on1)C)Nc3ccc(cc3)C(F)(F)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 F1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3,6-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-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 F1T "Create component" 2018-05-16 EBI F1T "Initial release" 2018-09-19 RCSB #