data_6TT # _chem_comp.id 6TT _chem_comp.name "~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 F3 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-22 _chem_comp.pdbx_modified_date 2016-07-15 _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 432.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TT _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 5LCK _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 6TT C1 C1 C 0 1 N N N 10.430 11.757 40.063 7.940 1.010 -1.074 C1 6TT 1 6TT C3 C2 C 0 1 Y N N 12.807 11.566 40.356 5.898 -0.122 -0.623 C3 6TT 2 6TT C6 C3 C 0 1 Y N N 15.049 10.472 41.432 4.749 -2.364 0.419 C6 6TT 3 6TT C7 C4 C 0 1 Y N N 13.839 9.790 41.571 3.930 -1.376 -0.114 C7 6TT 4 6TT C11 C5 C 0 1 Y N N 12.086 6.209 44.205 1.516 1.850 0.347 C11 6TT 5 6TT C12 C6 C 0 1 Y N N 10.896 6.851 44.465 0.144 1.711 0.425 C12 6TT 6 6TT C13 C7 C 0 1 Y N N 10.725 8.152 43.924 -0.404 0.431 0.314 C13 6TT 7 6TT C15 C8 C 0 1 Y N N 9.307 10.203 43.722 -2.305 -1.050 0.403 C15 6TT 8 6TT C16 C9 C 0 1 Y N N 10.159 11.259 44.082 -1.602 -2.082 1.009 C16 6TT 9 6TT C19 C10 C 0 1 Y N N 7.901 11.813 42.575 -4.067 -2.592 -0.157 C19 6TT 10 6TT C22 C11 C 0 1 N N N 6.652 8.532 43.305 -5.607 -0.259 -0.746 C22 6TT 11 6TT C24 C12 C 0 1 N N N 5.554 7.752 42.609 -6.374 0.898 -1.332 C24 6TT 12 6TT C25 C13 C 0 1 N N N 5.595 6.270 42.910 -7.874 0.664 -1.144 C25 6TT 13 6TT C27 C14 C 0 1 N N N 9.854 6.110 45.318 -0.742 2.914 0.625 C27 6TT 14 6TT C31 C15 C 0 1 Y N N 12.695 10.353 41.019 4.513 -0.230 -0.648 C31 6TT 15 6TT O23 O1 O 0 1 N N N 6.949 8.296 44.472 -6.202 -1.181 -0.229 O23 6TT 16 6TT N21 N1 N 0 1 N N N 7.265 9.478 42.560 -4.260 -0.270 -0.796 N21 6TT 17 6TT C20 C16 C 0 1 Y N N 8.159 10.499 42.953 -3.545 -1.307 -0.183 C20 6TT 18 6TT C18 C17 C 0 1 Y N N 8.757 12.831 42.944 -3.354 -3.615 0.439 C18 6TT 19 6TT C17 C18 C 0 1 Y N N 9.880 12.555 43.694 -2.128 -3.360 1.025 C17 6TT 20 6TT N14 N2 N 0 1 N N N 9.590 8.874 44.120 -1.775 0.245 0.385 N14 6TT 21 6TT N26 N3 N 0 1 Y N N 11.703 8.700 43.195 0.410 -0.605 0.138 N26 6TT 22 6TT C9 C19 C 0 1 Y N N 12.824 7.990 43.001 1.721 -0.430 0.069 C9 6TT 23 6TT N8 N4 N 0 1 N N N 13.805 8.561 42.259 2.541 -1.531 -0.115 N8 6TT 24 6TT N5 N5 N 0 1 Y N N 15.151 11.641 40.793 6.059 -2.224 0.423 N5 6TT 25 6TT C4 C20 C 0 1 Y N N 14.045 12.172 40.266 6.647 -1.153 -0.073 C4 6TT 26 6TT O2 O2 O 0 1 N N N 11.747 12.215 39.773 6.512 0.976 -1.138 O2 6TT 27 6TT N10 N6 N 0 1 Y N N 13.062 6.754 43.479 2.267 0.773 0.166 N10 6TT 28 6TT F28 F1 F 0 1 N N N 9.690 6.689 46.518 -1.625 3.028 -0.454 F28 6TT 29 6TT F29 F2 F 0 1 N N N 8.640 6.073 44.755 -1.470 2.764 1.810 F29 6TT 30 6TT F30 F3 F 0 1 N N N 10.205 4.837 45.541 0.048 4.066 0.705 F30 6TT 31 6TT H33 H1 H 0 1 N N N 9.699 12.376 39.523 8.301 1.938 -1.518 H33 6TT 32 6TT H34 H2 H 0 1 N N N 10.328 10.709 39.745 8.258 0.957 -0.033 H34 6TT 33 6TT H32 H3 H 0 1 N N N 10.246 11.832 41.145 8.348 0.162 -1.623 H32 6TT 34 6TT H36 H4 H 0 1 N N N 15.940 10.036 41.859 4.306 -3.257 0.836 H36 6TT 35 6TT H38 H5 H 0 1 N N N 12.235 5.218 44.608 1.972 2.825 0.429 H38 6TT 36 6TT H40 H6 H 0 1 N N N 11.043 11.056 44.669 -0.644 -1.886 1.467 H40 6TT 37 6TT H43 H7 H 0 1 N N N 7.023 12.038 41.988 -5.024 -2.795 -0.613 H43 6TT 38 6TT H45 H8 H 0 1 N N N 5.660 7.892 41.523 -6.084 1.819 -0.826 H45 6TT 39 6TT H49 H9 H 0 1 N N N 4.582 8.149 42.936 -6.149 0.982 -2.395 H49 6TT 40 6TT H47 H10 H 0 1 N N N 4.776 5.764 42.377 -8.163 -0.257 -1.650 H47 6TT 41 6TT H46 H11 H 0 1 N N N 6.559 5.855 42.579 -8.098 0.580 -0.081 H46 6TT 42 6TT H1 H12 H 0 1 N N N 5.480 6.113 43.993 -8.428 1.501 -1.568 H1 6TT 43 6TT H48 H13 H 0 1 N N N 11.739 9.857 41.104 3.903 0.556 -1.069 H48 6TT 44 6TT H44 H14 H 0 1 N N N 7.054 9.451 41.583 -3.786 0.440 -1.257 H44 6TT 45 6TT H42 H15 H 0 1 N N N 8.546 13.847 42.644 -3.762 -4.615 0.459 H42 6TT 46 6TT H41 H16 H 0 1 N N N 10.545 13.356 43.980 -1.575 -4.163 1.489 H41 6TT 47 6TT H39 H17 H 0 1 N N N 8.857 8.404 44.611 -2.368 1.012 0.423 H39 6TT 48 6TT H37 H18 H 0 1 N N N 14.643 8.020 42.188 2.151 -2.410 -0.245 H37 6TT 49 6TT H35 H19 H 0 1 N N N 14.122 13.116 39.747 7.724 -1.077 -0.050 H35 6TT 50 # 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 6TT O2 C1 SING N N 1 6TT O2 C3 SING N N 2 6TT C4 C3 DOUB Y N 3 6TT C4 N5 SING Y N 4 6TT C3 C31 SING Y N 5 6TT N5 C6 DOUB Y N 6 6TT C31 C7 DOUB Y N 7 6TT C6 C7 SING Y N 8 6TT C7 N8 SING N N 9 6TT N8 C9 SING N N 10 6TT N21 C20 SING N N 11 6TT N21 C22 SING N N 12 6TT C19 C18 DOUB Y N 13 6TT C19 C20 SING Y N 14 6TT C24 C25 SING N N 15 6TT C24 C22 SING N N 16 6TT C18 C17 SING Y N 17 6TT C20 C15 DOUB Y N 18 6TT C9 N26 DOUB Y N 19 6TT C9 N10 SING Y N 20 6TT N26 C13 SING Y N 21 6TT C22 O23 DOUB N N 22 6TT N10 C11 DOUB Y N 23 6TT C17 C16 DOUB Y N 24 6TT C15 C16 SING Y N 25 6TT C15 N14 SING N N 26 6TT C13 N14 SING N N 27 6TT C13 C12 DOUB Y N 28 6TT C11 C12 SING Y N 29 6TT C12 C27 SING N N 30 6TT F29 C27 SING N N 31 6TT C27 F30 SING N N 32 6TT C27 F28 SING N N 33 6TT C1 H33 SING N N 34 6TT C1 H34 SING N N 35 6TT C1 H32 SING N N 36 6TT C6 H36 SING N N 37 6TT C11 H38 SING N N 38 6TT C16 H40 SING N N 39 6TT C19 H43 SING N N 40 6TT C24 H45 SING N N 41 6TT C24 H49 SING N N 42 6TT C25 H47 SING N N 43 6TT C25 H46 SING N N 44 6TT C25 H1 SING N N 45 6TT C31 H48 SING N N 46 6TT N21 H44 SING N N 47 6TT C18 H42 SING N N 48 6TT C17 H41 SING N N 49 6TT N14 H39 SING N N 50 6TT N8 H37 SING N N 51 6TT C4 H35 SING N N 52 # 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 6TT InChI InChI 1.03 "InChI=1S/C20H19F3N6O2/c1-3-17(30)27-15-6-4-5-7-16(15)28-18-14(20(21,22)23)11-25-19(29-18)26-12-8-13(31-2)10-24-9-12/h4-11H,3H2,1-2H3,(H,27,30)(H2,25,26,28,29)" 6TT InChIKey InChI 1.03 GGUZEGQAJBEJAF-UHFFFAOYSA-N 6TT SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccccc1Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F" 6TT SMILES CACTVS 3.385 "CCC(=O)Nc1ccccc1Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F" 6TT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3cc(cnc3)OC)C(F)(F)F" 6TT SMILES "OpenEye OEToolkits" 2.0.5 "CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3cc(cnc3)OC)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 6TT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6TT "Create component" 2016-06-22 EBI 6TT "Initial release" 2016-07-20 RCSB #