data_0T2
# 
_chem_comp.id                                    0T2 
_chem_comp.name                                  "2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H24 Cl F N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-05-30 
_chem_comp.pdbx_modified_date                    2014-01-03 
_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                        579.045 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0T2 
_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        4FC0 
_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 
0T2 C1  C1  C  0 1 N N N 45.605 -37.994 9.576  0.717   3.610  -1.515 C1  0T2 1  
0T2 N2  N2  N  0 1 N N N 44.920 -36.700 9.613  1.409   2.655  -0.646 N2  0T2 2  
0T2 C3  C3  C  0 1 Y N N 45.755 -35.586 9.557  0.838   2.279  0.575  C3  0T2 3  
0T2 C4  C4  C  0 1 Y N N 45.891 -34.797 10.688 1.465   2.615  1.768  C4  0T2 4  
0T2 C5  C5  C  0 1 Y N N 46.731 -33.704 10.674 0.902   2.243  2.974  C5  0T2 5  
0T2 C6  C6  C  0 1 Y N N 47.448 -33.411 9.530  -0.286  1.536  2.997  C6  0T2 6  
0T2 F7  F7  F  0 1 N N N 48.267 -32.343 9.529  -0.834  1.174  4.178  F7  0T2 7  
0T2 C8  C8  C  0 1 Y N N 47.330 -34.195 8.381  -0.919  1.198  1.805  C8  0T2 8  
0T2 N9  N9  N  0 1 N N N 48.115 -33.855 7.263  -2.125  0.489  1.828  N9  0T2 9  
0T2 C10 C10 C  0 1 N N N 47.880 -34.149 5.967  -2.987  0.591  0.797  C10 0T2 10 
0T2 O11 O11 O  0 1 N N N 46.888 -34.752 5.619  -2.765  1.375  -0.105 O11 0T2 11 
0T2 C12 C12 C  0 1 Y N N 48.876 -33.711 4.962  -4.201  -0.251 0.763  C12 0T2 12 
0T2 C13 C13 C  0 1 Y N N 50.207 -34.113 5.108  -4.458  -1.153 1.798  C13 0T2 13 
0T2 C14 C14 C  0 1 Y N N 51.161 -33.724 4.189  -5.592  -1.936 1.763  C14 0T2 14 
0T2 C15 C15 C  0 1 Y N N 50.804 -32.926 3.113  -6.478  -1.833 0.706  C15 0T2 15 
0T2 C16 C16 C  0 1 Y N N 49.481 -32.524 2.939  -6.233  -0.941 -0.328 C16 0T2 16 
0T2 O17 O17 O  0 1 N N N 49.130 -31.728 1.880  -7.107  -0.844 -1.364 O17 0T2 17 
0T2 C18 C18 C  0 1 N N N 48.767 -32.229 0.575  -8.226  -1.732 -1.354 C18 0T2 18 
0T2 C19 C19 C  0 1 N N N 49.658 -33.371 0.064  -9.141  -1.414 -2.539 C19 0T2 19 
0T2 C20 C20 C  0 1 N N N 48.892 -31.083 -0.426 -7.732  -3.176 -1.464 C20 0T2 20 
0T2 C21 C21 C  0 1 N N N 47.352 -32.638 0.580  -8.974  -1.564 -0.097 C21 0T2 21 
0T2 N22 N22 N  0 1 N N N 46.253 -32.932 0.562  -9.552  -1.435 0.872  N22 0T2 22 
0T2 C23 C23 C  0 1 Y N N 48.524 -32.910 3.870  -5.098  -0.144 -0.301 C23 0T2 23 
0T2 CL2 CL2 CL 0 0 N N N 46.884 -32.410 3.655  -4.788  0.974  -1.592 CL2 0T2 24 
0T2 C25 C25 C  0 1 Y N N 46.490 -35.305 8.409  -0.358  1.575  0.594  C25 0T2 25 
0T2 C26 C26 C  0 1 Y N N 43.527 -36.684 9.762  2.635   2.123  -1.034 C26 0T2 26 
0T2 C27 C27 C  0 1 Y N N 42.707 -35.566 9.572  3.200   2.506  -2.249 C27 0T2 27 
0T2 C28 C28 C  0 1 Y N N 41.349 -35.672 9.744  4.402   1.985  -2.631 C28 0T2 28 
0T2 C29 C29 C  0 1 Y N N 40.792 -36.917 10.135 5.052   1.063  -1.779 C29 0T2 29 
0T2 N30 N30 N  0 1 Y N N 39.508 -37.290 10.384 6.231   0.433  -1.954 N30 0T2 30 
0T2 C31 C31 C  0 1 Y N N 39.268 -38.526 10.716 6.624   -0.373 -1.031 C31 0T2 31 
0T2 N32 N32 N  0 1 N N N 38.045 -39.107 11.083 7.808   -1.094 -1.061 N32 0T2 32 
0T2 C33 C33 C  0 1 N N N 37.942 -40.428 11.384 8.126   -1.911 -0.038 C33 0T2 33 
0T2 O34 O34 O  0 1 N N N 38.908 -41.143 11.282 7.376   -2.016 0.909  O34 0T2 34 
0T2 C35 C35 C  0 1 N N N 36.683 -41.102 11.881 9.413   -2.695 -0.072 C35 0T2 35 
0T2 C36 C36 C  0 1 N N N 35.297 -40.769 11.343 9.715   -3.607 1.118  C36 0T2 36 
0T2 C37 C37 C  0 1 N N N 35.980 -42.089 10.961 9.311   -4.214 -0.228 C37 0T2 37 
0T2 S38 S38 S  0 1 Y N N 40.793 -39.383 10.787 5.449   -0.429 0.276  S38 0T2 38 
0T2 C39 C39 C  0 1 Y N N 41.687 -37.967 10.307 4.426   0.727  -0.576 C39 0T2 39 
0T2 N40 N40 N  0 1 Y N N 42.982 -37.824 10.117 3.254   1.265  -0.244 N40 0T2 40 
0T2 H1  H1  H  0 1 N N N 44.862 -38.804 9.625  0.060   3.070  -2.197 H1  0T2 41 
0T2 H2  H2  H  0 1 N N N 46.178 -38.079 8.641  0.125   4.293  -0.906 H2  0T2 42 
0T2 H3  H3  H  0 1 N N N 46.289 -38.071 10.434 1.450   4.177  -2.089 H3  0T2 43 
0T2 H4  H4  H  0 1 N N N 45.337 -35.039 11.583 2.393   3.166  1.753  H4  0T2 44 
0T2 H5  H5  H  0 1 N N N 46.828 -33.081 11.551 1.391   2.505  3.901  H5  0T2 45 
0T2 H6  H6  H  0 1 N N N 48.947 -33.333 7.452  -2.341  -0.076 2.587  H6  0T2 46 
0T2 H7  H7  H  0 1 N N N 50.491 -34.732 5.946  -3.769  -1.237 2.625  H7  0T2 47 
0T2 H8  H8  H  0 1 N N N 52.186 -34.042 4.308  -5.790  -2.633 2.565  H8  0T2 48 
0T2 H9  H9  H  0 1 N N N 51.557 -32.614 2.404  -7.364  -2.450 0.684  H9  0T2 49 
0T2 H10 H10 H  0 1 N N N 49.598 -34.222 0.758  -9.421  -0.361 -2.508 H10 0T2 50 
0T2 H11 H11 H  0 1 N N N 49.315 -33.686 -0.932 -8.615  -1.623 -3.470 H11 0T2 51 
0T2 H12 H12 H  0 1 N N N 50.699 -33.023 -0.000 -10.037 -2.031 -2.481 H12 0T2 52 
0T2 H13 H13 H  0 1 N N N 48.267 -30.239 -0.098 -8.587  -3.848 -1.537 H13 0T2 53 
0T2 H14 H14 H  0 1 N N N 49.942 -30.760 -0.485 -7.112  -3.281 -2.354 H14 0T2 54 
0T2 H15 H15 H  0 1 N N N 48.557 -31.424 -1.417 -7.146  -3.428 -0.581 H15 0T2 55 
0T2 H16 H16 H  0 1 N N N 46.409 -35.946 7.543  -0.847  1.314  -0.333 H16 0T2 56 
0T2 H17 H17 H  0 1 N N N 43.143 -34.619 9.290  2.688   3.211  -2.887 H17 0T2 57 
0T2 H18 H18 H  0 1 N N N 40.711 -34.816 9.583  4.851   2.273  -3.571 H18 0T2 58 
0T2 H19 H19 H  0 1 N N N 37.227 -38.533 11.124 8.408   -1.009 -1.819 H19 0T2 59 
0T2 H20 H20 H  0 1 N N N 36.705 -41.397 12.940 10.255  -2.195 -0.550 H20 0T2 60 
0T2 H21 H21 H  0 1 N N N 35.174 -39.975 10.592 10.757  -3.708 1.423  H21 0T2 61 
0T2 H22 H22 H  0 1 N N N 34.428 -40.773 12.018 8.984   -3.640 1.926  H22 0T2 62 
0T2 H23 H23 H  0 1 N N N 35.601 -43.041 11.361 8.313   -4.646 -0.306 H23 0T2 63 
0T2 H24 H24 H  0 1 N N N 36.346 -42.243 9.935  10.087  -4.713 -0.808 H24 0T2 64 
# 
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 
0T2 C20 C18 SING N N 1  
0T2 C19 C18 SING N N 2  
0T2 N22 C21 TRIP N N 3  
0T2 C18 C21 SING N N 4  
0T2 C18 O17 SING N N 5  
0T2 O17 C16 SING N N 6  
0T2 C16 C15 DOUB Y N 7  
0T2 C16 C23 SING Y N 8  
0T2 C15 C14 SING Y N 9  
0T2 CL2 C23 SING N N 10 
0T2 C23 C12 DOUB Y N 11 
0T2 C14 C13 DOUB Y N 12 
0T2 C12 C13 SING Y N 13 
0T2 C12 C10 SING N N 14 
0T2 O11 C10 DOUB N N 15 
0T2 C10 N9  SING N N 16 
0T2 N9  C8  SING N N 17 
0T2 C8  C25 DOUB Y N 18 
0T2 C8  C6  SING Y N 19 
0T2 C25 C3  SING Y N 20 
0T2 F7  C6  SING N N 21 
0T2 C6  C5  DOUB Y N 22 
0T2 C3  N2  SING N N 23 
0T2 C3  C4  DOUB Y N 24 
0T2 C27 C28 DOUB Y N 25 
0T2 C27 C26 SING Y N 26 
0T2 C1  N2  SING N N 27 
0T2 N2  C26 SING N N 28 
0T2 C28 C29 SING Y N 29 
0T2 C26 N40 DOUB Y N 30 
0T2 N40 C39 SING Y N 31 
0T2 C29 C39 DOUB Y N 32 
0T2 C29 N30 SING Y N 33 
0T2 C39 S38 SING Y N 34 
0T2 N30 C31 DOUB Y N 35 
0T2 C5  C4  SING Y N 36 
0T2 C31 S38 SING Y N 37 
0T2 C31 N32 SING N N 38 
0T2 C37 C36 SING N N 39 
0T2 C37 C35 SING N N 40 
0T2 N32 C33 SING N N 41 
0T2 O34 C33 DOUB N N 42 
0T2 C36 C35 SING N N 43 
0T2 C33 C35 SING N N 44 
0T2 C1  H1  SING N N 45 
0T2 C1  H2  SING N N 46 
0T2 C1  H3  SING N N 47 
0T2 C4  H4  SING N N 48 
0T2 C5  H5  SING N N 49 
0T2 N9  H6  SING N N 50 
0T2 C13 H7  SING N N 51 
0T2 C14 H8  SING N N 52 
0T2 C15 H9  SING N N 53 
0T2 C19 H10 SING N N 54 
0T2 C19 H11 SING N N 55 
0T2 C19 H12 SING N N 56 
0T2 C20 H13 SING N N 57 
0T2 C20 H14 SING N N 58 
0T2 C20 H15 SING N N 59 
0T2 C25 H16 SING N N 60 
0T2 C27 H17 SING N N 61 
0T2 C28 H18 SING N N 62 
0T2 N32 H19 SING N N 63 
0T2 C35 H20 SING N N 64 
0T2 C36 H21 SING N N 65 
0T2 C36 H22 SING N N 66 
0T2 C37 H23 SING N N 67 
0T2 C37 H24 SING N N 68 
# 
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 
0T2 SMILES           ACDLabs              12.01 "N#CC(Oc1cccc(c1Cl)C(=O)Nc2c(F)ccc(c2)N(c3nc4sc(nc4cc3)NC(=O)C5CC5)C)(C)C"                                                                                                                               
0T2 InChI            InChI                1.03  "InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)" 
0T2 InChIKey         InChI                1.03  BSBQPLUISHJULY-UHFFFAOYSA-N                                                                                                                                                                              
0T2 SMILES_CANONICAL CACTVS               3.370 "CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c3ccc4nc(NC(=O)C5CC5)sc4n3"                                                                                                                               
0T2 SMILES           CACTVS               3.370 "CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c3ccc4nc(NC(=O)C5CC5)sc4n3"                                                                                                                               
0T2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C#N)Oc1cccc(c1Cl)C(=O)Nc2cc(ccc2F)N(C)c3ccc4c(n3)sc(n4)NC(=O)C5CC5"                                                                                                                               
0T2 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(C#N)Oc1cccc(c1Cl)C(=O)Nc2cc(ccc2F)N(C)c3ccc4c(n3)sc(n4)NC(=O)C5CC5"                                                                                                                               
# 
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 
0T2 "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide"     
0T2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-chloranyl-3-(2-cyanopropan-2-yloxy)-N-[5-[[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methyl-amino]-2-fluoranyl-phenyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0T2 "Create component" 2012-05-30 RCSB 
0T2 "Initial release"  2014-01-08 RCSB 
# 
