data_HDT
# 
_chem_comp.id                                    HDT 
_chem_comp.name                                  4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-24 
_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                        366.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HDT 
_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        1OIT 
_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 
HDT C22  C22  C 0 1 Y N N 8.701  -11.779 10.818 -1.867 0.079  3.000  C22  HDT 1  
HDT N1   N1   N 0 1 Y N N 14.276 -8.000  10.542 0.204  0.084  -5.088 N1   HDT 2  
HDT C2   C2   C 0 1 Y N N 13.644 -8.773  9.649  1.549  0.276  -5.187 C2   HDT 3  
HDT C6   C6   C 0 1 Y N N 15.085 -7.006  10.236 -0.595 0.177  -6.195 C6   HDT 4  
HDT C5   C5   C 0 1 Y N N 15.361 -6.673  8.922  -0.021 0.486  -7.442 C5   HDT 5  
HDT C4   C4   C 0 1 Y N N 14.724 -7.457  7.959  1.323  0.682  -7.529 C4   HDT 6  
HDT C3   C3   C 0 1 Y N N 13.862 -8.506  8.301  2.116  0.574  -6.376 C3   HDT 7  
HDT C11  C11  C 0 1 Y N N 13.837 -9.404  13.946 0.981  -1.122 -2.325 C11  HDT 8  
HDT C10  C10  C 0 1 Y N N 13.426 -9.033  12.676 -0.202 -0.432 -2.626 C10  HDT 9  
HDT C9   C9   C 0 1 Y N N 14.230 -8.045  11.891 -0.615 -0.228 -4.024 C9   HDT 10 
HDT C8   C8   C 0 1 Y N N 15.028 -7.075  12.385 -1.897 -0.306 -4.525 C8   HDT 11 
HDT C12  C12  C 0 1 Y N N 13.060 -10.322 14.638 1.326  -1.288 -0.999 C12  HDT 12 
HDT C17  C17  C 0 1 Y N N 9.724  -10.881 11.142 -0.944 0.266  1.979  C17  HDT 13 
HDT C14  C14  C 0 1 Y N N 11.557 -10.468 12.831 -0.577 -0.149 -0.366 C14  HDT 14 
HDT N15  N15  N 0 1 Y N N 12.303 -9.579  12.138 -0.951 0.029  -1.622 N15  HDT 15 
HDT C18  C18  C 0 1 Y N N 9.897  -9.754  10.342 0.407  0.371  2.281  C18  HDT 16 
HDT C19  C19  C 0 1 Y N N 9.107  -9.562  9.206  0.829  0.290  3.593  C19  HDT 17 
HDT C20  C20  C 0 1 Y N N 8.119  -10.480 8.868  -0.092 0.104  4.607  C20  HDT 18 
HDT O26  O26  O 0 1 N N N 6.081  -9.449  7.989  1.815  -0.390 6.220  O26  HDT 19 
HDT S23  S23  S 0 1 N N N 7.198  -10.243 7.575  0.450  0.000  6.280  S23  HDT 20 
HDT O25  O25  O 0 1 N N N 6.724  -11.498 7.052  -0.574 -0.696 6.976  O25  HDT 21 
HDT N24  N24  N 0 1 N N N 8.004  -9.454  6.439  0.448  1.536  6.898  N24  HDT 22 
HDT C21  C21  C 0 1 Y N N 7.913  -11.592 9.684  -1.438 -0.006 4.310  C21  HDT 23 
HDT N16  N16  N 0 1 N N N 10.444 -11.081 12.335 -1.374 0.348  0.652  N16  HDT 24 
HDT N13  N13  N 0 1 Y N N 11.959 -10.830 14.068 0.536  -0.797 -0.056 N13  HDT 25 
HDT N7   N7   N 0 1 Y N N 15.560 -6.431  11.421 -1.851 -0.057 -5.828 N7   HDT 26 
HDT H22  H22  H 0 1 N N N 8.522  -12.616 11.446 -2.919 -0.001 2.769  H22  HDT 27 
HDT H2   H2   H 0 1 N N N 13.001 -9.559  9.958  2.167  0.194  -4.305 H2   HDT 28 
HDT H5   H5   H 0 1 N N N 16.013 -5.876  8.664  -0.641 0.567  -8.323 H5   HDT 29 
HDT H4   H4   H 0 1 N N N 14.899 -7.251  6.932  1.777  0.919  -8.480 H4   HDT 30 
HDT H3   H3   H 0 1 N N N 13.386 -9.084  7.549  3.183  0.728  -6.441 H3   HDT 31 
HDT H11  H11  H 0 1 N N N 14.719 -8.999  14.376 1.608  -1.512 -3.113 H11  HDT 32 
HDT H8   H8   H 0 1 N N N 15.188 -6.878  13.416 -2.786 -0.531 -3.955 H8   HDT 33 
HDT H12  H12  H 0 1 N N N 13.337 -10.622 15.618 2.231  -1.814 -0.733 H12  HDT 34 
HDT H18  H18  H 0 1 N N N 10.635 -9.035  10.598 1.128  0.517  1.489  H18  HDT 35 
HDT H19  H19  H 0 1 N N N 9.262  -8.708  8.595  1.880  0.372  3.828  H19  HDT 36 
HDT H241 1H24 H 0 0 N N N 8.454  -10.129 5.805  0.719  1.690  7.816  H241 HDT 37 
HDT H242 2H24 H 0 0 N N N 7.352  -8.862  5.904  0.181  2.283  6.339  H242 HDT 38 
HDT H21  H21  H 0 1 N N N 7.156  -12.296 9.441  -2.155 -0.151 5.104  H21  HDT 39 
HDT H16  H16  H 0 1 N N N 10.076 -11.796 12.920 -2.231 0.753  0.444  H16  HDT 40 
# 
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 
HDT C22 C17  DOUB Y N 1  
HDT C22 C21  SING Y N 2  
HDT C22 H22  SING N N 3  
HDT N1  C2   SING Y N 4  
HDT N1  C6   SING Y N 5  
HDT N1  C9   SING Y N 6  
HDT C2  C3   DOUB Y N 7  
HDT C2  H2   SING N N 8  
HDT C6  C5   SING Y N 9  
HDT C6  N7   DOUB Y N 10 
HDT C5  C4   DOUB Y N 11 
HDT C5  H5   SING N N 12 
HDT C4  C3   SING Y N 13 
HDT C4  H4   SING N N 14 
HDT C3  H3   SING N N 15 
HDT C11 C10  DOUB Y N 16 
HDT C11 C12  SING Y N 17 
HDT C11 H11  SING N N 18 
HDT C10 C9   SING N N 19 
HDT C10 N15  SING Y N 20 
HDT C9  C8   DOUB Y N 21 
HDT C8  N7   SING Y N 22 
HDT C8  H8   SING N N 23 
HDT C12 N13  DOUB Y N 24 
HDT C12 H12  SING N N 25 
HDT C17 C18  SING Y N 26 
HDT C17 N16  SING N N 27 
HDT C14 N15  DOUB Y N 28 
HDT C14 N16  SING N N 29 
HDT C14 N13  SING Y N 30 
HDT C18 C19  DOUB Y N 31 
HDT C18 H18  SING N N 32 
HDT C19 C20  SING Y N 33 
HDT C19 H19  SING N N 34 
HDT C20 S23  SING N N 35 
HDT C20 C21  DOUB Y N 36 
HDT O26 S23  DOUB N N 37 
HDT S23 O25  DOUB N N 38 
HDT S23 N24  SING N N 39 
HDT N24 H241 SING N N 40 
HDT N24 H242 SING N N 41 
HDT C21 H21  SING N N 42 
HDT N16 H16  SING N N 43 
# 
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 
HDT SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(cc1)Nc2nccc(n2)c3cnc4ccccn34                                                                                                       
HDT InChI            InChI                1.02b InChI=1/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)/f/h21H,18H2 
HDT InChIKey         InChI                1.02b NKORVPQBJCGYEC-RCPSYSLXCN                                                                                                                          
HDT SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1                                                                                                     
HDT SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1                                                                                                     
HDT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccn2c(c1)ncc2c3ccnc(n3)Nc4ccc(cc4)S(=O)(=O)N                                                                                                     
HDT SMILES           "OpenEye OEToolkits" 1.5.0 c1ccn2c(c1)ncc2c3ccnc(n3)Nc4ccc(cc4)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 
HDT "SYSTEMATIC NAME" ACDLabs              10.04 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide 
HDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(4-imidazo[3,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide 
# 
