data_K10
# 
_chem_comp.id                                    K10 
_chem_comp.name                                  1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H23 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-15 
_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                        309.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K10 
_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        ? 
_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 
K10 N1   N1   N 0 1 N N N 31.871 39.511 19.152 0.749  -2.907 0.980  N1   K10 1  
K10 C1   C1   C 0 1 Y N N 32.907 39.813 18.375 -0.434 -2.459 0.428  C1   K10 2  
K10 N2   N2   N 0 1 Y N N 33.113 39.149 17.233 -1.276 -3.305 -0.156 N2   K10 3  
K10 C2   C2   C 0 1 Y N N 34.135 39.442 16.440 -2.411 -2.884 -0.686 C2   K10 4  
K10 N3   N3   N 0 1 Y N N 34.983 40.399 16.741 -2.775 -1.621 -0.672 N3   K10 5  
K10 C3   C3   C 0 1 Y N N 34.837 41.113 17.881 -1.999 -0.696 -0.110 C3   K10 6  
K10 C4   C4   C 0 1 Y N N 33.779 40.821 18.728 -0.776 -1.093 0.465  C4   K10 7  
K10 C5   C5   C 0 1 Y N N 33.924 41.712 19.790 -0.166 0.069  0.984  C5   K10 8  
K10 N4   N4   N 0 1 Y N N 34.995 42.446 19.529 -0.942 1.086  0.741  N4   K10 9  
K10 N5   N5   N 0 1 Y N N 35.506 42.102 18.447 -2.089 0.653  0.064  N5   K10 10 
K10 C6   C6   C 0 1 N N N 36.734 42.741 17.886 -3.196 1.504  -0.381 C6   K10 11 
K10 C7   C7   C 0 1 N N N 36.368 43.485 16.593 -2.911 2.956  0.007  C7   K10 12 
K10 C8   C8   C 0 1 N N N 37.301 43.733 18.904 -3.339 1.401  -1.901 C8   K10 13 
K10 C9   C9   C 0 1 N N N 37.790 41.661 17.595 -4.493 1.043  0.285  C9   K10 14 
K10 C10  C10  C 0 1 N N N 33.047 41.788 21.041 1.162  0.124  1.695  C10  K10 15 
K10 C11  C11  C 0 1 Y N N 33.439 42.970 21.924 2.249  0.447  0.702  C11  K10 16 
K10 C12  C12  C 0 1 Y N N 34.511 42.774 22.796 3.043  -0.565 0.193  C12  K10 17 
K10 C13  C13  C 0 1 Y N N 34.949 43.788 23.635 4.043  -0.269 -0.713 C13  K10 18 
K10 C14  C14  C 0 1 Y N N 34.311 45.019 23.619 4.244  1.038  -1.119 C14  K10 19 
K10 C15  C15  C 0 1 Y N N 33.236 45.221 22.756 3.448  2.048  -0.613 C15  K10 20 
K10 C16  C16  C 0 1 Y N N 32.808 44.204 21.919 2.451  1.753  0.298  C16  K10 21 
K10 C17  C17  C 0 1 N N N 31.626 44.482 20.991 1.584  2.855  0.850  C17  K10 22 
K10 C18  C18  C 0 1 N N N 36.122 43.551 24.589 4.911  -1.371 -1.264 C18  K10 23 
K10 HN11 1HN1 H 0 0 N N N 32.177 39.435 20.101 0.933  -3.859 1.028  HN11 K10 24 
K10 HN12 2HN1 H 0 0 N N N 31.180 40.231 19.081 1.398  -2.271 1.320  HN12 K10 25 
K10 H2   H2   H 0 1 N N N 34.273 38.882 15.527 -3.066 -3.607 -1.150 H2   K10 26 
K10 H71  1H7  H 0 1 N N N 36.281 44.562 16.801 -1.986 3.285  -0.468 H71  K10 27 
K10 H72  2H7  H 0 1 N N N 37.153 43.320 15.840 -3.734 3.589  -0.324 H72  K10 28 
K10 H73  3H7  H 0 1 N N N 35.408 43.106 16.212 -2.809 3.029  1.090  H73  K10 29 
K10 H81  1H8  H 0 1 N N N 37.437 43.228 19.872 -3.542 0.367  -2.178 H81  K10 30 
K10 H82  2H8  H 0 1 N N N 38.271 44.110 18.548 -4.162 2.034  -2.232 H82  K10 31 
K10 H83  3H8  H 0 1 N N N 36.602 44.574 19.024 -2.414 1.730  -2.376 H83  K10 32 
K10 H91  1H9  H 0 1 N N N 38.042 41.673 16.524 -4.391 1.116  1.368  H91  K10 33 
K10 H92  2H9  H 0 1 N N N 38.695 41.864 18.187 -5.317 1.676  -0.046 H92  K10 34 
K10 H93  3H9  H 0 1 N N N 37.388 40.673 17.866 -4.696 0.009  0.009  H93  K10 35 
K10 H101 1H10 H 0 0 N N N 31.998 41.907 20.733 1.367  -0.841 2.158  H101 K10 36 
K10 H102 2H10 H 0 0 N N N 33.184 40.862 21.619 1.131  0.897  2.463  H102 K10 37 
K10 H12  H12  H 0 1 N N N 35.008 41.816 22.818 2.885  -1.586 0.509  H12  K10 38 
K10 H14  H14  H 0 1 N N N 34.644 45.814 24.270 5.023  1.268  -1.830 H14  K10 39 
K10 H15  H15  H 0 1 N N N 32.733 46.177 22.740 3.606  3.069  -0.929 H15  K10 40 
K10 H171 1H17 H 0 0 N N N 30.702 44.549 21.584 0.737  3.019  0.183  H171 K10 41 
K10 H172 2H17 H 0 0 N N N 31.791 45.432 20.461 1.220  2.571  1.837  H172 K10 42 
K10 H173 3H17 H 0 0 N N N 31.534 43.665 20.260 2.168  3.772  0.927  H173 K10 43 
K10 H181 1H18 H 0 0 N N N 37.058 43.494 24.013 5.785  -1.499 -0.626 H181 K10 44 
K10 H182 2H18 H 0 0 N N N 36.184 44.382 25.308 4.343  -2.300 -1.294 H182 K10 45 
K10 H183 3H18 H 0 0 N N N 35.968 42.607 25.132 5.233  -1.110 -2.273 H183 K10 46 
# 
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 
K10 N1  C1   SING N N 1  
K10 N1  HN11 SING N N 2  
K10 N1  HN12 SING N N 3  
K10 C1  N2   DOUB Y N 4  
K10 C1  C4   SING Y N 5  
K10 N2  C2   SING Y N 6  
K10 C2  N3   DOUB Y N 7  
K10 C2  H2   SING N N 8  
K10 N3  C3   SING Y N 9  
K10 C3  C4   DOUB Y N 10 
K10 C3  N5   SING Y N 11 
K10 C4  C5   SING Y N 12 
K10 C5  N4   DOUB Y N 13 
K10 C5  C10  SING N N 14 
K10 N4  N5   SING Y N 15 
K10 N5  C6   SING N N 16 
K10 C6  C7   SING N N 17 
K10 C6  C8   SING N N 18 
K10 C6  C9   SING N N 19 
K10 C7  H71  SING N N 20 
K10 C7  H72  SING N N 21 
K10 C7  H73  SING N N 22 
K10 C8  H81  SING N N 23 
K10 C8  H82  SING N N 24 
K10 C8  H83  SING N N 25 
K10 C9  H91  SING N N 26 
K10 C9  H92  SING N N 27 
K10 C9  H93  SING N N 28 
K10 C10 C11  SING N N 29 
K10 C10 H101 SING N N 30 
K10 C10 H102 SING N N 31 
K10 C11 C12  DOUB Y N 32 
K10 C11 C16  SING Y N 33 
K10 C12 C13  SING Y N 34 
K10 C12 H12  SING N N 35 
K10 C13 C14  DOUB Y N 36 
K10 C13 C18  SING N N 37 
K10 C14 C15  SING Y N 38 
K10 C14 H14  SING N N 39 
K10 C15 C16  DOUB Y N 40 
K10 C15 H15  SING N N 41 
K10 C16 C17  SING N N 42 
K10 C17 H171 SING N N 43 
K10 C17 H172 SING N N 44 
K10 C17 H173 SING N N 45 
K10 C18 H181 SING N N 46 
K10 C18 H182 SING N N 47 
K10 C18 H183 SING N N 48 
# 
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 
K10 SMILES           ACDLabs              10.04 n1c(c2c(nc1)n(nc2Cc3cc(ccc3C)C)C(C)(C)C)N                                                                                       
K10 InChI            InChI                1.02b InChI=1/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)/f/h19H2 
K10 InChIKey         InChI                1.02b QUPXEJURIFFVSX-SDRQFZCRCI                                                                                                       
K10 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(C)c(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1                                                                                       
K10 SMILES           CACTVS               3.341 Cc1ccc(C)c(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c1                                                                                       
K10 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N)C                                                                                       
K10 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C)N)C                                                                                       
# 
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 
K10 "SYSTEMATIC NAME" ACDLabs              10.04 1-tert-butyl-3-(2,5-dimethylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine     
K10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-tert-butyl-3-[(2,5-dimethylphenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-amine 
# 
