data_DT2
# 
_chem_comp.id                                    DT2 
_chem_comp.name                                  4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N7 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-10 
_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                        387.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DT2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2C6K 
_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 
DT2 O2   O2   O 0 1 N N N 6.240  -12.047 6.859  5.589  -1.117 -2.075 O2   DT2 1  
DT2 S1   S1   S 0 1 N N N 6.656  -10.751 7.171  5.882  -0.655 -0.764 S1   DT2 2  
DT2 O3   O3   O 0 1 N N N 5.604  -9.993  7.648  6.733  -1.310 0.167  O3   DT2 3  
DT2 N6   N6   N 0 1 N N N 7.348  -10.078 5.965  6.508  0.867  -0.952 N6   DT2 4  
DT2 C16  C16  C 0 1 Y N N 7.848  -10.885 8.468  4.326  -0.489 0.045  C16  DT2 5  
DT2 C15  C15  C 0 1 Y N N 8.150  -12.135 8.994  3.173  -0.332 -0.703 C15  DT2 6  
DT2 C14  C14  C 0 1 Y N N 9.090  -12.259 10.012 1.951  -0.202 -0.072 C14  DT2 7  
DT2 C13  C13  C 0 1 Y N N 9.740  -11.125 10.504 1.881  -0.228 1.315  C13  DT2 8  
DT2 C18  C18  C 0 1 Y N N 9.424  -9.854  9.988  3.041  -0.387 2.063  C18  DT2 9  
DT2 C17  C17  C 0 1 Y N N 8.490  -9.739  8.960  4.259  -0.522 1.426  C17  DT2 10 
DT2 N5   N5   N 0 1 N N N 10.632 -11.255 11.514 0.646  -0.097 1.956  N5   DT2 11 
DT2 C9   C9   C 0 1 Y N N 11.719 -10.432 11.629 -0.483 0.204  1.224  C9   DT2 12 
DT2 N2   N2   N 0 1 Y N N 12.324 -10.299 12.820 -0.539 1.344  0.470  N2   DT2 13 
DT2 N3   N3   N 0 1 Y N N 12.018 -10.872 13.978 0.371  2.382  0.230  N3   DT2 14 
DT2 C11  C11  C 0 1 Y N N 12.908 -10.424 14.891 -0.212 3.222  -0.589 C11  DT2 15 
DT2 C10  C10  C 0 1 Y N N 13.394 -9.550  12.972 -1.658 1.635  -0.258 C10  DT2 16 
DT2 N4   N4   N 0 1 Y N N 13.770 -9.582  14.246 -1.429 2.783  -0.887 N4   DT2 17 
DT2 N1   N1   N 0 1 Y N N 13.908 -8.823  11.953 -2.714 0.814  -0.234 N1   DT2 18 
DT2 C7   C7   C 0 1 Y N N 13.366 -8.913  10.718 -2.698 -0.295 0.487  C7   DT2 19 
DT2 C8   C8   C 0 1 Y N N 12.245 -9.742  10.518 -1.566 -0.630 1.243  C8   DT2 20 
DT2 N7   N7   N 0 1 N N N 13.963 -8.245  9.675  -3.803 -1.128 0.495  N7   DT2 21 
DT2 C1   C1   C 0 1 N N N 13.234 -7.860  8.473  -4.988 -0.781 -0.294 C1   DT2 22 
DT2 C2   C2   C 0 1 N N N 13.301 -9.080  7.562  -5.769 -2.053 -0.629 C2   DT2 23 
DT2 C3   C3   C 0 1 N N N 12.735 -8.723  6.190  -7.006 -1.691 -1.453 C3   DT2 24 
DT2 C4   C4   C 0 1 N N N 13.555 -7.590  5.579  -7.896 -0.744 -0.647 C4   DT2 25 
DT2 C5   C5   C 0 1 N N N 13.494 -6.368  6.491  -7.116 0.529  -0.312 C5   DT2 26 
DT2 C6   C6   C 0 1 N N N 14.057 -6.727  7.863  -5.879 0.166  0.513  C6   DT2 27 
DT2 H6N1 1H6N H 0 0 N N N 7.652  -9.131  6.193  6.012  1.637  -0.632 H6N1 DT2 28 
DT2 H6N2 2H6N H 0 0 N N N 8.125  -10.638 5.613  7.371  0.987  -1.377 H6N2 DT2 29 
DT2 H15  H15  H 0 1 N N N 7.642  -13.033 8.603  3.228  -0.311 -1.781 H15  DT2 30 
DT2 H14  H14  H 0 1 N N N 9.322  -13.253 10.431 1.052  -0.078 -0.657 H14  DT2 31 
DT2 H18  H18  H 0 1 N N N 9.913  -8.953  10.395 2.990  -0.408 3.142  H18  DT2 32 
DT2 H17  H17  H 0 1 N N N 8.256  -8.749  8.534  5.161  -0.645 2.007  H17  DT2 33 
DT2 H5   H5   H 0 1 N N N 10.490 -11.988 12.209 0.583  -0.217 2.917  H5   DT2 34 
DT2 H11  H11  H 0 1 N N N 12.934 -10.689 15.961 0.231  4.133  -0.964 H11  DT2 35 
DT2 H8   H8   H 0 1 N N N 11.791 -9.849  9.519  -1.549 -1.535 1.833  H8   DT2 36 
DT2 H7   H7   H 0 1 N N N 14.953 -8.010  9.745  -3.794 -1.942 1.023  H7   DT2 37 
DT2 H1   H1   H 0 1 N N N 12.185 -7.552  8.693  -4.679 -0.291 -1.217 H1   DT2 38 
DT2 H2C1 1H2C H 0 0 N N N 12.795 -9.967  8.009  -5.134 -2.728 -1.204 H2C1 DT2 39 
DT2 H2C2 2H2C H 0 0 N N N 14.332 -9.500  7.496  -6.078 -2.543 0.294  H2C2 DT2 40 
DT2 H3C1 1H3C H 0 0 N N N 11.648 -8.480  6.233  -6.696 -1.201 -2.376 H3C1 DT2 41 
DT2 H3C2 2H3C H 0 0 N N N 12.674 -9.609  5.516  -7.562 -2.597 -1.692 H3C2 DT2 42 
DT2 H4C1 1H4C H 0 0 N N N 13.237 -7.354  4.537  -8.777 -0.485 -1.234 H4C1 DT2 43 
DT2 H4C2 2H4C H 0 0 N N N 14.603 -7.900  5.359  -8.205 -1.234 0.277  H4C2 DT2 44 
DT2 H5C1 1H5C H 0 0 N N N 14.005 -5.483  6.044  -6.806 1.019  -1.235 H5C1 DT2 45 
DT2 H5C2 2H5C H 0 0 N N N 12.466 -5.942  6.556  -7.750 1.204  0.263  H5C2 DT2 46 
DT2 H6C1 1H6C H 0 0 N N N 15.144 -6.972  7.821  -6.188 -0.324 1.436  H6C1 DT2 47 
DT2 H6C2 2H6C H 0 0 N N N 14.119 -5.841  8.538  -5.322 1.073  0.751  H6C2 DT2 48 
# 
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 
DT2 O2  S1   DOUB N N 1  
DT2 S1  O3   DOUB N N 2  
DT2 S1  N6   SING N N 3  
DT2 S1  C16  SING N N 4  
DT2 N6  H6N1 SING N N 5  
DT2 N6  H6N2 SING N N 6  
DT2 C16 C15  DOUB Y N 7  
DT2 C16 C17  SING Y N 8  
DT2 C15 C14  SING Y N 9  
DT2 C15 H15  SING N N 10 
DT2 C14 C13  DOUB Y N 11 
DT2 C14 H14  SING N N 12 
DT2 C13 C18  SING Y N 13 
DT2 C13 N5   SING N N 14 
DT2 C18 C17  DOUB Y N 15 
DT2 C18 H18  SING N N 16 
DT2 C17 H17  SING N N 17 
DT2 N5  C9   SING N N 18 
DT2 N5  H5   SING N N 19 
DT2 C9  N2   SING Y N 20 
DT2 C9  C8   DOUB Y N 21 
DT2 N2  N3   SING Y N 22 
DT2 N2  C10  SING Y N 23 
DT2 N3  C11  DOUB Y N 24 
DT2 C11 N4   SING Y N 25 
DT2 C11 H11  SING N N 26 
DT2 C10 N4   DOUB Y N 27 
DT2 C10 N1   SING Y N 28 
DT2 N1  C7   DOUB Y N 29 
DT2 C7  C8   SING Y N 30 
DT2 C7  N7   SING N N 31 
DT2 C8  H8   SING N N 32 
DT2 N7  C1   SING N N 33 
DT2 N7  H7   SING N N 34 
DT2 C1  C2   SING N N 35 
DT2 C1  C6   SING N N 36 
DT2 C1  H1   SING N N 37 
DT2 C2  C3   SING N N 38 
DT2 C2  H2C1 SING N N 39 
DT2 C2  H2C2 SING N N 40 
DT2 C3  C4   SING N N 41 
DT2 C3  H3C1 SING N N 42 
DT2 C3  H3C2 SING N N 43 
DT2 C4  C5   SING N N 44 
DT2 C4  H4C1 SING N N 45 
DT2 C4  H4C2 SING N N 46 
DT2 C5  C6   SING N N 47 
DT2 C5  H5C1 SING N N 48 
DT2 C5  H5C2 SING N N 49 
DT2 C6  H6C1 SING N N 50 
DT2 C6  H6C2 SING N N 51 
# 
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 
DT2 SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)NC4CCCCC4                                                                                                                     
DT2 InChI            InChI                1.02b InChI=1/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)/f/h21H,18H2 
DT2 InChIKey         InChI                1.02b VPOGRVWIIVMWRI-RCPSYSLXCV                                                                                                                                         
DT2 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc4ncnn24)cc1                                                                                                                   
DT2 SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc4ncnn24)cc1                                                                                                                   
DT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2cc(nc3n2ncn3)NC4CCCCC4)S(=O)(=O)N                                                                                                                     
DT2 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2cc(nc3n2ncn3)NC4CCCCC4)S(=O)(=O)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 
DT2 "SYSTEMATIC NAME" ACDLabs              10.04 4-{[5-(cyclohexylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide  
DT2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[5-(cyclohexylamino)-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl]amino]benzenesulfonamide 
# 
