data_T3E
# 
_chem_comp.id                                    T3E 
_chem_comp.name                                  "3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 N7 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-10-02 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        401.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T3E 
_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        4BCI 
_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 
T3E C7A  C7A  C 0 1 N N N 51.115 -20.723 -12.741 7.847  2.350  -0.074 C7A  T3E 1  
T3E N6A  N6A  N 0 1 N N N 50.846 -19.497 -11.999 7.250  1.025  0.112  N6A  T3E 2  
T3E C3A  C3A  C 0 1 Y N N 51.409 -18.248 -12.445 5.879  0.870  0.046  C3A  T3E 3  
T3E N2A  N2A  N 0 1 Y N N 50.766 -17.359 -13.282 5.032  1.832  -0.177 N2A  T3E 4  
T3E C1A  C1A  C 0 1 Y N N 51.624 -16.191 -13.551 3.760  1.513  -0.210 C1A  T3E 5  
T3E C8A  C8A  C 0 1 N N N 51.146 -15.155 -14.466 2.670  2.523  -0.458 C8A  T3E 6  
T3E C5A  C5A  C 0 1 Y N N 52.867 -16.271 -12.872 3.510  0.199  -0.002 C5A  T3E 7  
T3E C4   C4   C 0 1 Y N N 54.018 -15.342 -12.838 2.185  -0.437 0.015  C4   T3E 8  
T3E N3   N3   N 0 1 Y N N 55.288 -15.838 -12.755 1.082  0.285  -0.184 N3   T3E 9  
T3E C2   C2   C 0 1 Y N N 56.365 -14.944 -12.688 -0.111 -0.287 -0.169 C2   T3E 10 
T3E N7   N7   N 0 1 N N N 57.723 -15.399 -12.606 -1.231 0.496  -0.380 N7   T3E 11 
T3E C1B  C1B  C 0 1 Y N N 58.039 -16.803 -12.407 -2.491 -0.100 -0.484 C1B  T3E 12 
T3E C2B  C2B  C 0 1 Y N N 59.362 -17.112 -12.657 -3.616 0.563  -0.009 C2B  T3E 13 
T3E C3B  C3B  C 0 1 Y N N 59.786 -18.440 -12.506 -4.859 -0.028 -0.114 C3B  T3E 14 
T3E S7B  S7B  S 0 1 N N N 61.478 -18.764 -12.891 -6.286 0.812  0.488  S7B  T3E 15 
T3E O8B  O8B  O 0 1 N N N 61.701 -20.182 -12.659 -5.827 1.733  1.468  O8B  T3E 16 
T3E N9B  N9B  N 0 1 N N N 62.418 -17.885 -11.872 -6.884 1.719  -0.762 N9B  T3E 17 
T3E O1B  O1B  O 0 1 N N N 61.681 -18.349 -14.273 -7.258 -0.189 0.757  O1B  T3E 18 
T3E C4B  C4B  C 0 1 Y N N 58.920 -19.469 -12.094 -4.986 -1.278 -0.690 C4B  T3E 19 
T3E C5B  C5B  C 0 1 Y N N 57.580 -19.164 -11.828 -3.868 -1.941 -1.163 C5B  T3E 20 
T3E C6B  C6B  C 0 1 Y N N 57.144 -17.822 -11.998 -2.622 -1.353 -1.067 C6B  T3E 21 
T3E N1   N1   N 0 1 Y N N 56.197 -13.587 -12.710 -0.268 -1.588 0.042  N1   T3E 22 
T3E C6   C6   C 0 1 Y N N 54.906 -13.126 -12.778 0.769  -2.379 0.249  C6   T3E 23 
T3E C5   C5   C 0 1 Y N N 53.825 -13.992 -12.829 2.056  -1.830 0.239  C5   T3E 24 
T3E C8   C8   C 0 1 N N N 52.458 -13.420 -12.807 3.209  -2.652 0.453  C8   T3E 25 
T3E N9   N9   N 0 1 N N N 51.401 -12.970 -12.855 4.123  -3.304 0.623  N9   T3E 26 
T3E S4A  S4A  S 0 1 Y N N 52.886 -17.636 -12.105 5.054  -0.615 0.236  S4A  T3E 27 
T3E H7A1 H7A1 H 0 0 N N N 50.605 -21.567 -12.253 7.587  2.730  -1.061 H7A1 T3E 28 
T3E H7A2 H7A2 H 0 0 N N N 50.745 -20.617 -13.771 7.468  3.030  0.689  H7A2 T3E 29 
T3E H7A3 H7A3 H 0 0 N N N 52.199 -20.911 -12.759 8.931  2.275  0.013  H7A3 T3E 30 
T3E H6A  H6A  H 0 1 N N N 49.853 -19.378 -11.987 7.817  0.257  0.282  H6A  T3E 31 
T3E H8A1 H8A1 H 0 0 N N N 50.148 -15.427 -14.839 2.477  2.594  -1.528 H8A1 T3E 32 
T3E H8A2 H8A2 H 0 0 N N N 51.089 -14.194 -13.934 1.761  2.210  0.056  H8A2 T3E 33 
T3E H8A3 H8A3 H 0 0 N N N 51.842 -15.065 -15.313 2.984  3.497  -0.080 H8A3 T3E 34 
T3E H7   H7   H 0 1 N N N 58.467 -14.736 -12.687 -1.142 1.459  -0.456 H7   T3E 35 
T3E H2B  H2B  H 0 1 N N N 60.057 -16.344 -12.963 -3.518 1.540  0.442  H2B  T3E 36 
T3E H6B  H6B  H 0 1 N N N 56.109 -17.574 -11.812 -1.751 -1.870 -1.441 H6B  T3E 37 
T3E H4B  H4B  H 0 1 N N N 59.284 -20.480 -11.984 -5.960 -1.739 -0.771 H4B  T3E 38 
T3E H9B1 H9B1 H 0 0 N N N 63.382 -18.056 -12.076 -7.835 1.902  -0.817 H9B1 T3E 39 
T3E H9B2 H9B2 H 0 0 N N N 62.220 -16.912 -11.992 -6.283 2.068  -1.439 H9B2 T3E 40 
T3E H5B  H5B  H 0 1 N N N 56.893 -19.931 -11.501 -3.971 -2.918 -1.613 H5B  T3E 41 
T3E H6   H6   H 0 1 N N N 54.728 -12.061 -12.792 0.626  -3.436 0.419  H6   T3E 42 
# 
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 
T3E C7A N6A  SING N N 1  
T3E N6A C3A  SING N N 2  
T3E C3A N2A  DOUB Y N 3  
T3E C3A S4A  SING Y N 4  
T3E N2A C1A  SING Y N 5  
T3E C1A C8A  SING N N 6  
T3E C1A C5A  DOUB Y N 7  
T3E C5A C4   SING N N 8  
T3E C5A S4A  SING Y N 9  
T3E C4  N3   SING Y N 10 
T3E C4  C5   DOUB Y N 11 
T3E N3  C2   DOUB Y N 12 
T3E C2  N7   SING N N 13 
T3E C2  N1   SING Y N 14 
T3E N7  C1B  SING N N 15 
T3E C1B C2B  SING Y N 16 
T3E C1B C6B  DOUB Y N 17 
T3E C2B C3B  DOUB Y N 18 
T3E C3B S7B  SING N N 19 
T3E C3B C4B  SING Y N 20 
T3E S7B O8B  DOUB N N 21 
T3E S7B N9B  SING N N 22 
T3E S7B O1B  DOUB N N 23 
T3E C4B C5B  DOUB Y N 24 
T3E C5B C6B  SING Y N 25 
T3E N1  C6   DOUB Y N 26 
T3E C6  C5   SING Y N 27 
T3E C5  C8   SING N N 28 
T3E C8  N9   TRIP N N 29 
T3E C7A H7A1 SING N N 30 
T3E C7A H7A2 SING N N 31 
T3E C7A H7A3 SING N N 32 
T3E N6A H6A  SING N N 33 
T3E C8A H8A1 SING N N 34 
T3E C8A H8A2 SING N N 35 
T3E C8A H8A3 SING N N 36 
T3E N7  H7   SING N N 37 
T3E C2B H2B  SING N N 38 
T3E C6B H6B  SING N N 39 
T3E C4B H4B  SING N N 40 
T3E N9B H9B1 SING N N 41 
T3E N9B H9B2 SING N N 42 
T3E C5B H5B  SING N N 43 
T3E C6  H6   SING N N 44 
# 
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 
T3E SMILES           ACDLabs              12.01 "O=S(=O)(N)c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC"                                                                                                        
T3E InChI            InChI                1.03  "InChI=1S/C16H15N7O2S2/c1-9-14(26-16(19-2)21-9)13-10(7-17)8-20-15(23-13)22-11-4-3-5-12(6-11)27(18,24)25/h3-6,8H,1-2H3,(H,19,21)(H2,18,24,25)(H,20,22,23)" 
T3E InChIKey         InChI                1.03  SGOFFNQMBSXTRU-UHFFFAOYSA-N                                                                                                                               
T3E SMILES_CANONICAL CACTVS               3.385 "CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)[S](N)(=O)=O)ncc2C#N"                                                                                                      
T3E SMILES           CACTVS               3.385 "CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)[S](N)(=O)=O)ncc2C#N"                                                                                                      
T3E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N)C#N"                                                                                                      
T3E SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N)C#N"                                                                                                      
# 
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 
T3E "SYSTEMATIC NAME" ACDLabs              12.01 "3-({5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)benzenesulfonamide" 
T3E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
T3E "Create component"  2012-10-02 EBI  
T3E "Initial release"   2013-01-04 RCSB 
T3E "Modify descriptor" 2014-09-05 RCSB 
# 
