data_T27
# 
_chem_comp.id                                    T27 
_chem_comp.name                                  4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        366.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T27 
_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        2ZD1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
T27 C1  C1  C 0 1 Y N N 49.920 -25.039 38.401 3.269  0.423  1.225  C1  T27 1  
T27 N2  N2  N 0 1 Y N N 52.922 -25.523 33.487 -2.098 -0.386 -0.425 N2  T27 2  
T27 C3  C3  C 0 1 Y N N 49.357 -27.139 39.629 5.040  -0.003 -0.343 C3  T27 3  
T27 C4  C4  C 0 1 Y N N 50.673 -27.581 39.439 4.326  0.678  -1.336 C4  T27 4  
T27 C5  C5  C 0 1 Y N N 51.633 -26.804 38.759 3.099  1.228  -1.044 C5  T27 5  
T27 C6  C6  C 0 1 Y N N 51.256 -25.511 38.206 2.563  1.098  0.234  C6  T27 6  
T27 C7  C7  C 0 1 N N N 49.438 -23.701 37.861 2.684  0.286  2.606  C7  T27 7  
T27 C2  C2  C 0 1 Y N N 48.975 -25.867 39.102 4.500  -0.126 0.942  C2  T27 8  
T27 C8  C8  C 0 1 N N N 53.020 -27.393 38.614 2.329  1.961  -2.112 C8  T27 9  
T27 N1  N1  N 0 1 N N N 52.219 -24.743 37.509 1.314  1.647  0.523  N1  T27 10 
T27 C9  C9  C 0 1 Y N N 53.448 -24.380 34.061 -0.942 -0.936 -0.765 C9  T27 11 
T27 C10 C10 C 0 1 Y N N 53.261 -24.038 35.410 0.235  -0.278 -0.461 C10 T27 12 
T27 C11 C11 C 0 1 Y N N 52.499 -24.952 36.144 0.160  0.951  0.197  C11 T27 13 
T27 N3  N3  N 0 1 Y N N 51.982 -26.078 35.581 -1.035 1.444  0.508  N3  T27 14 
T27 C12 C12 C 0 1 Y N N 52.195 -26.349 34.296 -2.139 0.782  0.199  C12 T27 15 
T27 N4  N4  N 0 1 N N N 51.661 -27.501 33.717 -3.369 1.324  0.538  N4  T27 16 
T27 C13 C13 C 0 1 Y N N 49.799 -31.025 35.312 -6.855 -0.867 -0.090 C13 T27 17 
T27 C14 C14 C 0 1 Y N N 50.269 -31.013 33.977 -5.668 -1.522 0.252  C14 T27 18 
T27 C15 C15 C 0 1 Y N N 50.883 -29.861 33.441 -4.517 -0.794 0.458  C15 T27 19 
T27 C16 C16 C 0 1 Y N N 51.048 -28.673 34.221 -4.535 0.591  0.327  C16 T27 20 
T27 C17 C17 C 0 1 Y N N 50.561 -28.702 35.570 -5.715 1.246  -0.013 C17 T27 21 
T27 C18 C18 C 0 1 Y N N 49.940 -29.861 36.113 -6.869 0.524  -0.221 C18 T27 22 
T27 N5  N5  N 0 1 N N N 48.698 -33.181 36.272 -9.002 -2.220 -0.487 N5  T27 23 
T27 C19 C19 C 0 1 N N N 49.186 -32.213 35.845 -8.052 -1.621 -0.311 C19 T27 24 
T27 C20 C20 C 0 1 N N N 47.592 -27.591 41.333 7.038  -1.248 0.308  C20 T27 25 
T27 C21 C21 C 0 1 N N N 48.385 -27.992 40.345 6.351  -0.593 -0.651 C21 T27 26 
T27 N6  N6  N 0 1 N N N 45.975 -29.216 42.500 9.328  -2.279 -0.230 N6  T27 27 
T27 C22 C22 C 0 1 N N N 46.698 -28.486 41.969 8.315  -1.823 0.008  C22 T27 28 
T27 H4  H4  H 0 1 N N N 50.961 -28.547 39.826 4.739  0.775  -2.329 H4  T27 29 
T27 H7  H7  H 0 1 N N N 49.322 -22.990 38.692 2.091  -0.627 2.661  H7  T27 30 
T27 H7A H7A H 0 1 N N N 50.174 -23.309 37.144 3.489  0.241  3.340  H7A T27 31 
T27 H7B H7B H 0 1 N N N 48.470 -23.837 37.357 2.047  1.145  2.818  H7B T27 32 
T27 H2  H2  H 0 1 N N N 47.960 -25.521 39.232 5.048  -0.650 1.712  H2  T27 33 
T27 H8  H8  H 0 1 N N N 53.249 -27.536 37.548 1.646  1.270  -2.606 H8  T27 34 
T27 H8A H8A H 0 1 N N N 53.757 -26.708 39.058 1.760  2.772  -1.658 H8A T27 35 
T27 H8B H8B H 0 1 N N N 53.062 -28.363 39.131 3.024  2.370  -2.845 H8B T27 36 
T27 HN1 HN1 H 0 1 N N N 52.717 -24.029 38.001 1.253  2.515  0.951  HN1 T27 37 
T27 H9  H9  H 0 1 N N N 54.032 -23.717 33.440 -0.919 -1.888 -1.273 H9  T27 38 
T27 H10 H10 H 0 1 N N N 53.673 -23.140 35.846 1.191  -0.705 -0.727 H10 T27 39 
T27 HN4 HN4 H 0 1 N N N 51.726 -27.498 32.719 -3.418 2.214  0.921  HN4 T27 40 
T27 H14 H14 H 0 1 N N N 50.157 -31.894 33.363 -5.653 -2.597 0.354  H14 T27 41 
T27 H15 H15 H 0 1 N N N 51.236 -29.876 32.420 -3.600 -1.299 0.722  H15 T27 42 
T27 H17 H17 H 0 1 N N N 50.668 -27.823 36.188 -5.725 2.321  -0.113 H17 T27 43 
T27 H18 H18 H 0 1 N N N 49.577 -29.856 37.130 -7.784 1.033  -0.485 H18 T27 44 
T27 H20 H20 H 0 1 N N N 47.630 -26.562 41.657 6.625  -1.340 1.302  H20 T27 45 
T27 H21 H21 H 0 1 N N N 48.313 -29.026 40.040 6.764  -0.501 -1.645 H21 T27 46 
# 
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 
T27 C1  C6  DOUB Y N 1  
T27 C1  C7  SING N N 2  
T27 C1  C2  SING Y N 3  
T27 N2  C9  DOUB Y N 4  
T27 N2  C12 SING Y N 5  
T27 C3  C4  SING Y N 6  
T27 C3  C2  DOUB Y N 7  
T27 C3  C21 SING N N 8  
T27 C4  C5  DOUB Y N 9  
T27 C5  C6  SING N N 10 
T27 C5  C8  SING Y N 11 
T27 C6  N1  SING N N 12 
T27 N1  C11 SING N N 13 
T27 C9  C10 SING N N 14 
T27 C10 C11 DOUB N N 15 
T27 C11 N3  SING N N 16 
T27 N3  C12 DOUB N N 17 
T27 C12 N4  SING N N 18 
T27 N4  C16 SING N N 19 
T27 C13 C14 DOUB N N 20 
T27 C13 C18 SING N N 21 
T27 C13 C19 SING N N 22 
T27 C14 C15 SING Y N 23 
T27 C15 C16 DOUB N N 24 
T27 C16 C17 SING Y N 25 
T27 C17 C18 DOUB N N 26 
T27 N5  C19 TRIP Y N 27 
T27 C20 C21 DOUB Y N 28 
T27 C20 C22 SING N N 29 
T27 N6  C22 TRIP N N 30 
T27 C4  H4  SING N N 31 
T27 C7  H7  SING Y N 32 
T27 C7  H7A SING Y N 33 
T27 C7  H7B SING N N 34 
T27 C2  H2  SING Y N 35 
T27 C8  H8  SING N N 36 
T27 C8  H8A SING Y N 37 
T27 C8  H8B SING N N 38 
T27 N1  HN1 SING Y N 39 
T27 C9  H9  SING Y N 40 
T27 C10 H10 SING N N 41 
T27 N4  HN4 SING N N 42 
T27 C14 H14 SING N N 43 
T27 C15 H15 SING N E 44 
T27 C17 H17 SING N N 45 
T27 C18 H18 SING N N 46 
T27 C20 H20 SING N N 47 
T27 C21 H21 SING N N 48 
# 
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 
T27 SMILES           ACDLabs              10.04 N#C\C=C\c1cc(c(c(c1)C)Nc2nc(ncc2)Nc3ccc(C#N)cc3)C                                                                                                        
T27 InChI            InChI                1.02b InChI=1/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+/f/h26-27H 
T27 InChIKey         InChI                1.02b YIBOMRUWOWDFLG-JABWPOLZDG                                                                                                                                
T27 SMILES_CANONICAL CACTVS               3.341 Cc1cc(/C=C/C#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2                                                                                                          
T27 SMILES           CACTVS               3.341 Cc1cc(C=CC#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2                                                                                                            
T27 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)\C=C\C#N                                                                                                          
T27 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)C=CC#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 
T27 "SYSTEMATIC NAME" ACDLabs              10.04 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile  
T27 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethyl-phenyl]amino]pyrimidin-2-yl]amino]benzonitrile 
# 
