data_HDY
# 
_chem_comp.id                                    HDY 
_chem_comp.name                                  1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 N6 O2" 
_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                        418.492 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HDY 
_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        1OIR 
_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 
HDY C10  C10  C 0 1 N N N -2.302 29.869 9.688  -2.687 -0.341 -5.255 C10  HDY 1  
HDY C9   C9   C 0 1 Y N N -1.766 28.494 9.424  -1.276 -0.135 -5.742 C9   HDY 2  
HDY N8   N8   N 0 1 Y N N -2.233 27.386 10.004 -0.913 0.105  -6.996 N8   HDY 3  
HDY C5   C5   C 0 1 Y N N -1.502 26.323 9.549  0.408  0.233  -7.063 C5   HDY 4  
HDY C4   C4   C 0 1 Y N N -1.670 24.994 9.881  1.276  0.483  -8.143 C4   HDY 5  
HDY C3   C3   C 0 1 Y N N -0.828 24.066 9.270  2.616  0.566  -7.917 C3   HDY 6  
HDY C2   C2   C 0 1 Y N N 0.148  24.468 8.342  3.113  0.400  -6.615 C2   HDY 7  
HDY N6   N6   N 0 1 Y N N -0.527 26.690 8.619  0.923  0.076  -5.804 N6   HDY 8  
HDY C1   C1   C 0 1 Y N N 0.290  25.820 8.002  2.266  0.160  -5.590 C1   HDY 9  
HDY C7   C7   C 0 1 Y N N -0.658 28.122 8.488  -0.140 -0.154 -4.959 C7   HDY 10 
HDY C11  C11  C 0 1 Y N N 0.194  28.981 7.654  -0.077 -0.383 -3.506 C11  HDY 11 
HDY C12  C12  C 0 1 Y N N -0.121 30.306 7.371  0.941  -1.171 -2.952 C12  HDY 12 
HDY C13  C13  C 0 1 Y N N 0.786  31.035 6.609  0.959  -1.357 -1.584 C13  HDY 13 
HDY N14  N14  N 0 1 Y N N 1.908  30.436 6.181  0.021  -0.789 -0.840 N14  HDY 14 
HDY N16  N16  N 0 1 Y N N 1.354  28.431 7.230  -0.991 0.152  -2.694 N16  HDY 15 
HDY C15  C15  C 0 1 Y N N 2.208  29.139 6.479  -0.931 -0.048 -1.387 C15  HDY 16 
HDY N17  N17  N 0 1 N N N 3.363  28.596 6.017  -1.891 0.525  -0.571 N17  HDY 17 
HDY C18  C18  C 0 1 Y N N 3.822  27.314 6.082  -1.783 0.416  0.820  C18  HDY 18 
HDY C19  C19  C 0 1 Y N N 4.470  26.831 4.948  -2.928 0.321  1.600  C19  HDY 19 
HDY C20  C20  C 0 1 Y N N 5.003  25.539 4.904  -2.821 0.215  2.973  C20  HDY 20 
HDY C23  C23  C 0 1 Y N N 3.721  26.470 7.201  -0.531 0.405  1.420  C23  HDY 21 
HDY C22  C22  C 0 1 Y N N 4.260  25.170 7.152  -0.426 0.304  2.794  C22  HDY 22 
HDY C21  C21  C 0 1 Y N N 4.891  24.682 5.999  -1.570 0.203  3.572  C21  HDY 23 
HDY O24  O24  O 0 1 N N N 5.445  23.397 5.984  -1.465 0.097  4.924  O24  HDY 24 
HDY C25  C25  C 0 1 N N N 5.075  22.224 5.228  -0.069 0.113  5.232  C25  HDY 25 
HDY C26  C26  C 0 1 N N S 6.301  21.308 5.010  0.119  -0.002 6.746  C26  HDY 26 
HDY O31  O31  O 0 1 N N N 7.467  21.935 5.546  -0.456 -1.226 7.206  O31  HDY 27 
HDY C27  C27  C 0 1 N N N 6.176  19.911 5.652  1.613  0.014  7.076  C27  HDY 28 
HDY N28  N28  N 0 1 N N N 5.259  18.970 4.986  1.794  -0.096 8.530  N28  HDY 29 
HDY C30  C30  C 0 1 N N N 6.029  17.925 4.322  3.242  -0.074 8.777  C30  HDY 30 
HDY C29  C29  C 0 1 N N N 4.441  18.264 5.968  1.246  1.132  9.119  C29  HDY 31 
HDY H101 1H10 H 0 0 N N N -3.402 29.842 9.683  -2.937 -1.400 -5.305 H101 HDY 32 
HDY H102 2H10 H 0 0 N N N -1.949 30.218 10.670 -2.769 0.003  -4.224 H102 HDY 33 
HDY H103 3H10 H 0 0 N N N -1.949 30.556 8.905  -3.374 0.225  -5.883 H103 HDY 34 
HDY H4   H4   H 0 1 N N N -2.413 24.690 10.576 0.882  0.609  -9.140 H4   HDY 35 
HDY H3   H3   H 0 1 N N N -0.926 23.037 9.510  3.293  0.758  -8.736 H3   HDY 36 
HDY H2   H2   H 0 1 N N N 0.782  23.743 7.896  4.175  0.465  -6.432 H2   HDY 37 
HDY H1   H1   H 0 1 N N N 1.009  26.142 7.291  2.657  0.034  -4.591 H1   HDY 38 
HDY H12  H12  H 0 1 N N N -1.021 30.745 7.724  1.695  -1.622 -3.581 H12  HDY 39 
HDY H13  H13  H 0 1 N N N 0.593  32.051 6.369  1.730  -1.958 -1.125 H13  HDY 40 
HDY H17  H17  H 0 1 N N N 3.971  29.235 5.558  -2.639 1.002  -0.964 H17  HDY 41 
HDY H19  H19  H 0 1 N N N 4.562  27.458 4.097  -3.902 0.329  1.133  H19  HDY 42 
HDY H20  H20  H 0 1 N N N 5.499  25.206 4.027  -3.711 0.140  3.580  H20  HDY 43 
HDY H23  H23  H 0 1 N N N 3.239  26.812 8.083  0.358  0.479  0.814  H23  HDY 44 
HDY H22  H22  H 0 1 N N N 4.187  24.545 8.007  0.547  0.295  3.261  H22  HDY 45 
HDY H251 1H25 H 0 0 N N N 4.302  21.668 5.779  0.369  1.047  4.881  H251 HDY 46 
HDY H252 2H25 H 0 0 N N N 4.690  22.541 4.247  0.420  -0.726 4.739  H252 HDY 47 
HDY H26  H26  H 0 1 N N N 6.368  21.161 3.922  -0.371 0.837  7.239  H26  HDY 48 
HDY H31  H31  H 0 1 N N N 8.109  21.242 5.841  0.004  -1.942 6.746  H31  HDY 49 
HDY H271 1H27 H 0 0 N N N 7.177  19.455 5.661  2.052  0.948  6.725  H271 HDY 50 
HDY H272 2H27 H 0 0 N N N 5.748  20.083 6.651  2.103  -0.825 6.583  H272 HDY 51 
HDY H301 1H30 H 0 0 N N N 5.342  17.200 3.861  3.429  -0.155 9.848  H301 HDY 52 
HDY H302 2H30 H 0 0 N N N 6.663  18.375 3.544  3.711  -0.913 8.262  H302 HDY 53 
HDY H303 3H30 H 0 0 N N N 6.663  17.412 5.060  3.660  0.860  8.404  H303 HDY 54 
HDY H291 1H29 H 0 0 N N N 4.556  17.179 5.830  0.168  1.162  8.960  H291 HDY 55 
HDY H292 2H29 H 0 0 N N N 4.765  18.541 6.982  1.457  1.148  10.188 H292 HDY 56 
HDY H293 3H29 H 0 0 N N N 3.385  18.541 5.832  1.708  1.999  8.645  H293 HDY 57 
# 
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 
HDY C10 C9   SING N N 1  
HDY C10 H101 SING N N 2  
HDY C10 H102 SING N N 3  
HDY C10 H103 SING N N 4  
HDY C9  N8   SING Y N 5  
HDY C9  C7   DOUB Y N 6  
HDY N8  C5   DOUB Y N 7  
HDY C5  C4   SING Y N 8  
HDY C5  N6   SING Y N 9  
HDY C4  C3   DOUB Y N 10 
HDY C4  H4   SING N N 11 
HDY C3  C2   SING Y N 12 
HDY C3  H3   SING N N 13 
HDY C2  C1   DOUB Y N 14 
HDY C2  H2   SING N N 15 
HDY N6  C1   SING Y N 16 
HDY N6  C7   SING Y N 17 
HDY C1  H1   SING N N 18 
HDY C7  C11  SING N N 19 
HDY C11 C12  DOUB Y N 20 
HDY C11 N16  SING Y N 21 
HDY C12 C13  SING Y N 22 
HDY C12 H12  SING N N 23 
HDY C13 N14  DOUB Y N 24 
HDY C13 H13  SING N N 25 
HDY N14 C15  SING Y N 26 
HDY N16 C15  DOUB Y N 27 
HDY C15 N17  SING N N 28 
HDY N17 C18  SING N N 29 
HDY N17 H17  SING N N 30 
HDY C18 C19  DOUB Y N 31 
HDY C18 C23  SING Y N 32 
HDY C19 C20  SING Y N 33 
HDY C19 H19  SING N N 34 
HDY C20 C21  DOUB Y N 35 
HDY C20 H20  SING N N 36 
HDY C23 C22  DOUB Y N 37 
HDY C23 H23  SING N N 38 
HDY C22 C21  SING Y N 39 
HDY C22 H22  SING N N 40 
HDY C21 O24  SING N N 41 
HDY O24 C25  SING N N 42 
HDY C25 C26  SING N N 43 
HDY C25 H251 SING N N 44 
HDY C25 H252 SING N N 45 
HDY C26 O31  SING N N 46 
HDY C26 C27  SING N N 47 
HDY C26 H26  SING N N 48 
HDY O31 H31  SING N N 49 
HDY C27 N28  SING N N 50 
HDY C27 H271 SING N N 51 
HDY C27 H272 SING N N 52 
HDY N28 C30  SING N N 53 
HDY N28 C29  SING N N 54 
HDY C30 H301 SING N N 55 
HDY C30 H302 SING N N 56 
HDY C30 H303 SING N N 57 
HDY C29 H291 SING N N 58 
HDY C29 H292 SING N N 59 
HDY C29 H293 SING N N 60 
# 
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 
HDY SMILES           ACDLabs              10.04 OC(CN(C)C)COc1ccc(cc1)Nc2nccc(n2)c3c(nc4ccccn34)C                                                                                                                             
HDY InChI            InChI                1.02b InChI=1/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1/f/h26H 
HDY InChIKey         InChI                1.02b VCPXSBULBDYRLT-AZZOHTOPDD                                                                                                                                                     
HDY SMILES_CANONICAL CACTVS               3.341 CN(C)C[C@H](O)COc1ccc(Nc2nccc(n2)c3n4ccccc4nc3C)cc1                                                                                                                           
HDY SMILES           CACTVS               3.341 CN(C)C[CH](O)COc1ccc(Nc2nccc(n2)c3n4ccccc4nc3C)cc1                                                                                                                            
HDY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(n2ccccc2n1)c3ccnc(n3)Nc4ccc(cc4)OC[C@H](CN(C)C)O                                                                                                                         
HDY SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(n2ccccc2n1)c3ccnc(n3)Nc4ccc(cc4)OCC(CN(C)C)O                                                                                                                             
# 
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 
HDY "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-1-(dimethylamino)-3-(4-{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol 
HDY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-dimethylamino-3-[4-[[4-(2-methylimidazo[3,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol   
# 
