data_HYZ
# 
_chem_comp.id                                    HYZ 
_chem_comp.name                                  N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 F N8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-04 
_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                        446.523 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HYZ 
_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        2RGP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
HYZ C1   C1   C 0 1 Y N N 14.718 40.116 97.099 -6.846 -1.517 2.043  C1   HYZ 1  
HYZ C2   C2   C 0 1 Y N N 16.031 40.222 97.632 -7.403 -0.481 1.317  C2   HYZ 2  
HYZ C3   C3   C 0 1 Y N N 16.878 39.076 97.686 -6.865 -0.126 0.094  C3   HYZ 3  
HYZ N6   N6   N 0 1 N N N 13.967 33.258 86.949 5.053  2.928  1.245  N6   HYZ 4  
HYZ C7   C7   C 0 1 N N N 17.323 36.558 97.260 -5.185 -0.418 -1.738 C7   HYZ 5  
HYZ C8   C8   C 0 1 Y N N 15.585 33.760 95.994 -3.245 2.613  -1.336 C8   HYZ 6  
HYZ C9   C9   C 0 1 Y N N 16.075 34.221 94.756 -2.194 1.611  -1.189 C9   HYZ 7  
HYZ C10  C10  C 0 1 Y N N 16.840 35.358 95.070 -2.819 0.357  -1.326 C10  HYZ 8  
HYZ C11  C11  C 0 1 Y N N 17.514 36.129 94.076 -2.059 -0.806 -1.232 C11  HYZ 9  
HYZ C12  C12  C 0 1 Y N N 17.390 35.712 92.735 -0.715 -0.729 -1.008 C12  HYZ 10 
HYZ C13  C13  C 0 1 Y N N 16.625 34.574 92.382 -0.084 0.508  -0.871 C13  HYZ 11 
HYZ C14  C14  C 0 1 Y N N 15.965 33.817 93.403 -0.815 1.677  -0.960 C14  HYZ 12 
HYZ C15  C15  C 0 1 Y N N 14.124 33.645 88.264 3.689  2.752  1.073  C15  HYZ 13 
HYZ C16  C16  C 0 1 Y N N 15.391 33.719 88.896 3.206  1.716  0.279  C16  HYZ 14 
HYZ C19  C19  C 0 1 N N N 16.644 33.395 88.186 4.150  0.765  -0.410 C19  HYZ 15 
HYZ C20  C20  C 0 1 N N N 19.509 31.997 84.858 5.637  -3.562 -1.097 C20  HYZ 16 
HYZ C21  C21  C 0 1 N N N 18.127 31.934 85.537 4.711  -2.641 -0.299 C21  HYZ 17 
HYZ C22  C22  C 0 1 N N N 19.167 31.524 87.740 6.601  -1.403 0.576  C22  HYZ 18 
HYZ C24  C24  C 0 1 N N N 20.554 31.190 85.635 6.978  -3.683 -0.370 C24  HYZ 19 
HYZ C4   C4   C 0 1 Y N N 16.419 37.808 97.209 -5.770 -0.806 -0.404 C4   HYZ 20 
HYZ C5   C5   C 0 1 Y N N 15.083 37.730 96.675 -5.210 -1.842 0.320  C5   HYZ 21 
HYZ C6   C6   C 0 1 Y N N 14.256 38.869 96.625 -5.744 -2.195 1.548  C6   HYZ 22 
HYZ F1   F1   F 0 1 N N N 13.011 38.756 96.118 -5.198 -3.207 2.257  F1   HYZ 23 
HYZ N1   N1   N 0 1 Y N N 16.731 35.493 96.434 -4.153 0.603  -1.539 N1   HYZ 24 
HYZ N2   N2   N 0 1 Y N N 15.971 34.519 97.019 -4.368 1.985  -1.538 N2   HYZ 25 
HYZ N3   N3   N 0 1 N N N 16.525 34.248 91.037 1.296  0.565  -0.641 N3   HYZ 26 
HYZ N4   N4   N 0 1 Y N N 12.954 33.963 88.911 2.822  3.568  1.669  N4   HYZ 27 
HYZ C17  C17  C 0 1 Y N N 15.391 34.120 90.231 1.828  1.582  0.139  C17  HYZ 28 
HYZ N5   N5   N 0 1 Y N N 14.212 34.444 90.892 1.027  2.443  0.765  N5   HYZ 29 
HYZ C18  C18  C 0 1 Y N N 13.041 34.352 90.201 1.524  3.407  1.512  C18  HYZ 30 
HYZ N7   N7   N 0 1 N N N 16.900 32.290 87.559 4.424  -0.377 0.472  N7   HYZ 31 
HYZ N8   N8   N 0 1 N N N 18.146 32.344 86.984 5.334  -1.318 -0.161 N8   HYZ 32 
HYZ C23  C23  C 0 1 N N N 20.573 31.596 87.112 7.583  -2.287 -0.196 C23  HYZ 33 
HYZ H1   H1   H 0 1 N N N 14.077 40.984 97.057 -7.266 -1.794 2.999  H1   HYZ 34 
HYZ H2   H2   H 0 1 N N N 16.389 41.173 97.997 -8.259 0.050  1.706  H2   HYZ 35 
HYZ H3   H3   H 0 1 N N N 17.875 39.166 98.091 -7.301 0.683  -0.473 H3   HYZ 36 
HYZ HN6  HN6  H 0 1 N N N 13.929 34.069 86.365 5.679  2.327  0.810  HN6  HYZ 37 
HYZ HN6A HN6A H 0 0 N N N 14.740 32.686 86.675 5.383  3.652  1.799  HN6A HYZ 38 
HYZ H7   H7   H 0 1 N N N 17.411 36.210 98.300 -4.742 -1.295 -2.210 H7   HYZ 39 
HYZ H7A  H7A  H 0 1 N N N 18.322 36.811 96.874 -5.972 -0.019 -2.378 H7A  HYZ 40 
HYZ H8   H8   H 0 1 N N N 14.962 32.884 96.101 -3.115 3.683  -1.281 H8   HYZ 41 
HYZ H11  H11  H 0 1 N N N 18.097 36.999 94.341 -2.534 -1.770 -1.336 H11  HYZ 42 
HYZ H12  H12  H 0 1 N N N 17.890 36.273 91.959 -0.132 -1.635 -0.937 H12  HYZ 43 
HYZ H14  H14  H 0 1 N N N 15.387 32.943 93.143 -0.326 2.634  -0.854 H14  HYZ 44 
HYZ H19  H19  H 0 1 N N N 16.726 34.172 87.412 3.696  0.408  -1.335 H19  HYZ 45 
HYZ H19A H19A H 0 0 N N N 17.337 33.307 89.036 5.083  1.280  -0.638 H19A HYZ 46 
HYZ H20  H20  H 0 1 N N N 19.424 31.582 83.843 5.181  -4.548 -1.186 H20  HYZ 47 
HYZ H20A H20A H 0 0 N N N 19.833 33.048 84.831 5.798  -3.144 -2.091 H20A HYZ 48 
HYZ H21  H21  H 0 1 N N N 17.450 32.614 84.998 3.759  -2.541 -0.822 H21  HYZ 49 
HYZ H21A H21A H 0 0 N N N 17.796 30.886 85.501 4.539  -3.066 0.689  H21A HYZ 50 
HYZ H22  H22  H 0 1 N N N 19.227 31.907 88.769 7.023  -0.404 0.689  H22  HYZ 51 
HYZ H22A H22A H 0 0 N N N 18.841 30.474 87.708 6.420  -1.834 1.560  H22A HYZ 52 
HYZ H24  H24  H 0 1 N N N 20.307 30.121 85.561 6.823  -4.136 0.609  H24  HYZ 53 
HYZ H24A H24A H 0 0 N N N 21.545 31.390 85.203 7.656  -4.303 -0.956 H24A HYZ 54 
HYZ H5   H5   H 0 1 N N N 14.711 36.785 96.308 -4.355 -2.373 -0.069 H5   HYZ 55 
HYZ HN3  HN3  H 0 1 N N N 17.396 34.079 90.575 1.880  -0.106 -1.028 HN3  HYZ 56 
HYZ H18  H18  H 0 1 N N N 12.127 34.606 90.717 0.847  4.086  2.009  H18  HYZ 57 
HYZ HN7  HN7  H 0 1 N N N 16.871 31.530 88.208 4.786  -0.068 1.362  HN7  HYZ 58 
HYZ H23  H23  H 0 1 N N N 20.943 32.629 87.190 7.775  -1.849 -1.175 H23  HYZ 59 
HYZ H23A H23A H 0 0 N N N 21.228 30.897 87.653 8.519  -2.362 0.359  H23A HYZ 60 
# 
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 
HYZ C1  C2   DOUB Y N 1  
HYZ C6  C1   SING N N 2  
HYZ C1  H1   SING Y N 3  
HYZ C2  C3   SING N N 4  
HYZ C2  H2   SING Y N 5  
HYZ C3  C4   DOUB N N 6  
HYZ C3  H3   SING N N 7  
HYZ N6  C15  SING N N 8  
HYZ N6  HN6  SING N N 9  
HYZ N6  HN6A SING N N 10 
HYZ N1  C7   SING N N 11 
HYZ C4  C7   SING Y N 12 
HYZ C7  H7   SING N N 13 
HYZ C7  H7A  SING Y N 14 
HYZ C9  C8   SING Y N 15 
HYZ C8  N2   DOUB Y N 16 
HYZ C8  H8   SING Y N 17 
HYZ C14 C9   DOUB N N 18 
HYZ C9  C10  SING Y N 19 
HYZ C11 C10  DOUB N N 20 
HYZ C10 N1   SING Y N 21 
HYZ C12 C11  SING Y N 22 
HYZ C11 H11  SING Y N 23 
HYZ C13 C12  DOUB N N 24 
HYZ C12 H12  SING Y N 25 
HYZ N3  C13  SING Y N 26 
HYZ C13 C14  SING Y N 27 
HYZ C14 H14  SING N N 28 
HYZ C15 C16  DOUB N N 29 
HYZ C15 N4   SING N N 30 
HYZ C19 C16  SING N N 31 
HYZ C16 C17  SING N N 32 
HYZ N7  C19  SING N N 33 
HYZ C19 H19  SING N N 34 
HYZ C19 H19A SING N N 35 
HYZ C20 C21  SING N N 36 
HYZ C20 C24  SING N N 37 
HYZ C20 H20  SING N N 38 
HYZ C20 H20A SING N N 39 
HYZ C21 N8   SING N N 40 
HYZ C21 H21  SING N N 41 
HYZ C21 H21A SING N N 42 
HYZ N8  C22  SING N N 43 
HYZ C23 C22  SING Y N 44 
HYZ C22 H22  SING Y N 45 
HYZ C22 H22A SING N N 46 
HYZ C24 C23  SING Y N 47 
HYZ C24 H24  SING N N 48 
HYZ C24 H24A SING N N 49 
HYZ C4  C5   SING Y N 50 
HYZ C5  C6   DOUB N N 51 
HYZ C5  H5   SING N N 52 
HYZ F1  C6   SING Y N 53 
HYZ N1  N2   SING N N 54 
HYZ C17 N3   SING Y N 55 
HYZ N3  HN3  SING Y N 56 
HYZ N4  C18  DOUB N N 57 
HYZ C17 N5   DOUB N N 58 
HYZ C18 N5   SING N N 59 
HYZ C18 H18  SING N N 60 
HYZ N8  N7   SING N N 61 
HYZ N7  HN7  SING N N 62 
HYZ C23 H23  SING N N 63 
HYZ C23 H23A SING N N 64 
# 
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 
HYZ SMILES           ACDLabs              10.04 Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(c4CNN5CCCCC5)N                                                                                                                                           
HYZ InChI            InChI                1.02b InChI=1/C24H27FN8/c25-19-6-4-5-17(11-19)15-33-22-8-7-20(12-18(22)13-30-33)31-24-21(23(26)27-16-28-24)14-29-32-9-2-1-3-10-32/h4-8,11-13,16,29H,1-3,9-10,14-15H2,(H3,26,27,28,31)/f/h31H,26H2 
HYZ InChIKey         InChI                1.02b IMHOFYWDXRUQBM-ZFYBGKSICE                                                                                                                                                                   
HYZ SMILES_CANONICAL CACTVS               3.341 Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1CNN5CCCCC5                                                                                                                                           
HYZ SMILES           CACTVS               3.341 Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1CNN5CCCCC5                                                                                                                                           
HYZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)F)Cn2c3ccc(cc3cn2)Nc4c(c(ncn4)N)CNN5CCCCC5                                                                                                                                       
HYZ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)F)Cn2c3ccc(cc3cn2)Nc4c(c(ncn4)N)CNN5CCCCC5                                                                                                                                       
# 
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 
HYZ "SYSTEMATIC NAME" ACDLabs              10.04 N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine     
HYZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine 
# 
