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 
# 
