data_DT1
# 
_chem_comp.id                                    DT1 
_chem_comp.name                                  4-{[5-(CYCLOHEXYLMETHOXY)[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                               "C18 H22 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                     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                        402.471 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DT1 
_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        2C6I 
_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 
DT1 O3   O3   O 0 1 N N N 7.865  26.080 8.284  5.651  1.874  1.865  O3   DT1 1  
DT1 S1   S1   S 0 1 N N N 6.691  25.575 7.554  6.060  1.183  0.693  S1   DT1 2  
DT1 O2   O2   O 0 1 N N N 7.140  25.234 6.207  6.884  1.719  -0.334 O2   DT1 3  
DT1 N6   N6   N 0 1 N N N 6.063  24.342 8.367  6.834  -0.182 1.223  N6   DT1 4  
DT1 C16  C16  C 0 1 Y N N 5.530  26.822 7.339  4.575  0.670  -0.104 C16  DT1 5  
DT1 C15  C15  C 0 1 Y N N 5.305  27.341 6.070  3.408  0.543  0.628  C15  DT1 6  
DT1 C17  C17  C 0 1 Y N N 4.832  27.235 8.480  4.576  0.401  -1.460 C17  DT1 7  
DT1 C18  C18  C 0 1 Y N N 3.901  28.253 8.297  3.415  -0.006 -2.087 C18  DT1 8  
DT1 C14  C14  C 0 1 Y N N 4.359  28.361 5.899  2.242  0.142  0.007  C14  DT1 9  
DT1 C13  C13  C 0 1 Y N N 3.651  28.813 7.025  2.241  -0.135 -1.355 C13  DT1 10 
DT1 N5   N5   N 0 1 N N N 2.732  29.818 6.861  1.063  -0.541 -1.987 N5   DT1 11 
DT1 C9   C9   C 0 1 Y N N 1.630  30.030 7.656  -0.064 -0.808 -1.238 C9   DT1 12 
DT1 N2   N2   N 0 1 Y N N 1.038  31.255 7.717  -0.038 -1.761 -0.258 N2   DT1 13 
DT1 C10  C10  C 0 1 Y N N -0.043 31.517 8.469  -1.156 -2.017 0.485  C10  DT1 14 
DT1 N1   N1   N 0 1 Y N N -0.629 30.562 9.209  -2.290 -1.347 0.253  N1   DT1 15 
DT1 N4   N4   N 0 1 Y N N -0.367 32.821 8.368  -0.839 -2.970 1.354  N4   DT1 16 
DT1 C11  C11  C 0 1 Y N N 0.560  33.342 7.525  0.432  -3.319 1.193  C11  DT1 17 
DT1 N3   N3   N 0 1 Y N N 1.403  32.373 7.116  0.964  -2.611 0.228  N3   DT1 18 
DT1 C8   C8   C 0 1 Y N N 1.018  28.990 8.369  -1.229 -0.128 -1.468 C8   DT1 19 
DT1 C7   C7   C 0 1 Y N N -0.098 29.293 9.156  -2.355 -0.423 -0.690 C7   DT1 20 
DT1 C20  C20  C 0 1 N N N -0.395 28.459 11.265 -4.465 -0.273 0.030  C20  DT1 21 
DT1 O1   O1   O 0 1 N N N -0.694 28.300 9.876  -3.516 0.242  -0.905 O1   DT1 22 
DT1 C1   C1   C 0 1 N N N -0.600 27.108 11.970 -5.806 0.439  -0.160 C1   DT1 23 
DT1 C2   C2   C 0 1 N N N -1.792 26.294 11.450 -6.856 -0.197 0.754  C2   DT1 24 
DT1 C3   C3   C 0 1 N N N -1.841 24.944 12.176 -8.196 0.515  0.563  C3   DT1 25 
DT1 C4   C4   C 0 1 N N N -1.949 25.165 13.691 -8.042 1.996  0.916  C4   DT1 26 
DT1 C5   C5   C 0 1 N N N -0.745 25.971 14.184 -6.993 2.632  0.002  C5   DT1 27 
DT1 C6   C6   C 0 1 N N N -0.737 27.327 13.479 -5.652 1.920  0.193  C6   DT1 28 
DT1 H6N1 1H6N H 0 0 N N N 5.249  23.992 7.861  7.015  -0.301 2.168  H6N1 DT1 29 
DT1 H6N2 2H6N H 0 0 N N N 5.749  24.580 9.308  7.102  -0.865 0.588  H6N2 DT1 30 
DT1 H15  H15  H 0 1 N N N 5.867  26.953 5.203  3.409  0.758  1.686  H15  DT1 31 
DT1 H17  H17  H 0 1 N N N 5.010  26.779 9.469  5.489  0.502  -2.029 H17  DT1 32 
DT1 H18  H18  H 0 1 N N N 3.343  28.633 9.169  3.418  -0.220 -3.145 H18  DT1 33 
DT1 H14  H14  H 0 1 N N N 4.175  28.799 4.903  1.331  0.042  0.579  H14  DT1 34 
DT1 H5   H5   H 0 1 N N N 2.878  30.462 6.084  1.037  -0.635 -2.952 H5   DT1 35 
DT1 H11  H11  H 0 1 N N N 0.615  34.401 7.220  0.948  -4.072 1.770  H11  DT1 36 
DT1 H8   H8   H 0 1 N N N 1.406  27.959 8.311  -1.278 0.627  -2.239 H8   DT1 37 
DT1 H201 1H20 H 0 0 N N N -0.983 29.280 11.737 -4.595 -1.343 -0.135 H201 DT1 38 
DT1 H202 2H20 H 0 0 N N N 0.623  28.880 11.437 -4.105 -0.103 1.045  H202 DT1 39 
DT1 H1   H1   H 0 1 N N N 0.319  26.500 11.802 -6.124 0.344  -1.199 H1   DT1 40 
DT1 H2C1 1H2C H 0 0 N N N -1.772 26.177 10.341 -6.965 -1.252 0.502  H2C1 DT1 41 
DT1 H2C2 2H2C H 0 0 N N N -2.753 26.853 11.533 -6.538 -0.102 1.792  H2C2 DT1 42 
DT1 H3C1 1H3C H 0 0 N N N -0.975 24.295 11.909 -8.514 0.420  -0.475 H3C1 DT1 43 
DT1 H3C2 2H3C H 0 0 N N N -2.659 24.292 11.790 -8.944 0.062  1.214  H3C2 DT1 44 
DT1 H4C1 1H4C H 0 0 N N N -2.068 24.206 14.247 -8.998 2.503  0.780  H4C1 DT1 45 
DT1 H4C2 2H4C H 0 0 N N N -2.917 25.639 13.978 -7.725 2.091  1.955  H4C2 DT1 46 
DT1 H5C1 1H5C H 0 0 N N N -0.724 26.068 15.295 -7.310 2.537  -1.036 H5C1 DT1 47 
DT1 H5C2 2H5C H 0 0 N N N 0.216  25.420 14.058 -6.883 3.686  0.254  H5C2 DT1 48 
DT1 H6C1 1H6C H 0 0 N N N -1.629 27.944 13.738 -5.335 2.014  1.231  H6C1 DT1 49 
DT1 H6C2 2H6C H 0 0 N N N 0.048  28.009 13.881 -4.905 2.372  -0.459 H6C2 DT1 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 
DT1 O3  S1   DOUB N N 1  
DT1 S1  O2   DOUB N N 2  
DT1 S1  N6   SING N N 3  
DT1 S1  C16  SING N N 4  
DT1 N6  H6N1 SING N N 5  
DT1 N6  H6N2 SING N N 6  
DT1 C16 C15  DOUB Y N 7  
DT1 C16 C17  SING Y N 8  
DT1 C15 C14  SING Y N 9  
DT1 C15 H15  SING N N 10 
DT1 C17 C18  DOUB Y N 11 
DT1 C17 H17  SING N N 12 
DT1 C18 C13  SING Y N 13 
DT1 C18 H18  SING N N 14 
DT1 C14 C13  DOUB Y N 15 
DT1 C14 H14  SING N N 16 
DT1 C13 N5   SING N N 17 
DT1 N5  C9   SING N N 18 
DT1 N5  H5   SING N N 19 
DT1 C9  N2   SING Y N 20 
DT1 C9  C8   DOUB Y N 21 
DT1 N2  C10  SING Y N 22 
DT1 N2  N3   SING Y N 23 
DT1 C10 N1   SING Y N 24 
DT1 C10 N4   DOUB Y N 25 
DT1 N1  C7   DOUB Y N 26 
DT1 N4  C11  SING Y N 27 
DT1 C11 N3   DOUB Y N 28 
DT1 C11 H11  SING N N 29 
DT1 C8  C7   SING Y N 30 
DT1 C8  H8   SING N N 31 
DT1 C7  O1   SING N N 32 
DT1 C20 O1   SING N N 33 
DT1 C20 C1   SING N N 34 
DT1 C20 H201 SING N N 35 
DT1 C20 H202 SING N N 36 
DT1 C1  C2   SING N N 37 
DT1 C1  C6   SING N N 38 
DT1 C1  H1   SING N N 39 
DT1 C2  C3   SING N N 40 
DT1 C2  H2C1 SING N N 41 
DT1 C2  H2C2 SING N N 42 
DT1 C3  C4   SING N N 43 
DT1 C3  H3C1 SING N N 44 
DT1 C3  H3C2 SING N N 45 
DT1 C4  C5   SING N N 46 
DT1 C4  H4C1 SING N N 47 
DT1 C4  H4C2 SING N N 48 
DT1 C5  C6   SING N N 49 
DT1 C5  H5C1 SING N N 50 
DT1 C5  H5C2 SING N N 51 
DT1 C6  H6C1 SING N N 52 
DT1 C6  H6C2 SING N N 53 
# 
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 
DT1 SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)OCC4CCCCC4                                                                                                             
DT1 InChI            InChI                1.02b InChI=1/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)/f/h19H2 
DT1 InChIKey         InChI                1.02b NMAZGYDYIYLSLJ-SDRQFZCRCQ                                                                                                                                  
DT1 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc4ncnn24)cc1                                                                                                           
DT1 SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc4ncnn24)cc1                                                                                                           
DT1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2cc(nc3n2ncn3)OCC4CCCCC4)S(=O)(=O)N                                                                                                             
DT1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2cc(nc3n2ncn3)OCC4CCCCC4)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 
DT1 "SYSTEMATIC NAME" ACDLabs              10.04 4-{[5-(cyclohexylmethoxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide  
DT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[5-(cyclohexylmethoxy)-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl]amino]benzenesulfonamide 
# 
