data_PP1
# 
_chem_comp.id                                    PP1 
_chem_comp.name                                  1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        281.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PP1 
_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        1QCF 
_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 
PP1 N1   N1   N 0 1 Y N N 26.428 31.461 39.668 0.805  -0.051 -1.897 N1   PP1 1  
PP1 C2   C2   C 0 1 Y N N 26.466 28.964 36.863 -2.777 0.164  -2.441 C2   PP1 2  
PP1 N3   N3   N 0 1 Y N N 26.860 30.084 37.584 -1.511 0.087  -2.788 N3   PP1 3  
PP1 C4   C4   C 0 1 Y N N 26.227 30.417 38.776 -0.554 0.031  -1.862 C4   PP1 4  
PP1 C5   C5   C 0 1 Y N N 25.186 29.632 39.257 -0.927 0.050  -0.505 C5   PP1 5  
PP1 C6   C6   C 0 1 Y N N 24.789 28.506 38.521 -2.292 0.139  -0.185 C6   PP1 6  
PP1 N7   N7   N 0 1 Y N N 25.428 28.183 37.336 -3.171 0.191  -1.181 N7   PP1 7  
PP1 N8   N8   N 0 1 Y N N 25.520 31.311 40.699 1.304  -0.079 -0.591 N8   PP1 8  
PP1 C9   C9   C 0 1 Y N N 24.754 30.187 40.454 0.313  -0.018 0.266  C9   PP1 9  
PP1 N10  N10  N 0 1 N N N 23.776 27.724 38.945 -2.710 0.167  1.131  N10  PP1 10 
PP1 C11  C11  C 0 1 Y N N 23.750 29.898 41.485 0.429  -0.023 1.744  C11  PP1 11 
PP1 C12  C12  C 0 1 Y N N 23.784 28.645 42.127 -0.417 -0.823 2.509  C12  PP1 12 
PP1 C13  C13  C 0 1 Y N N 22.852 28.331 43.124 -0.304 -0.824 3.884  C13  PP1 13 
PP1 C14  C14  C 0 1 Y N N 21.875 29.265 43.494 0.646  -0.033 4.504  C14  PP1 14 
PP1 C15  C15  C 0 1 Y N N 21.827 30.527 42.857 1.485  0.766  3.750  C15  PP1 15 
PP1 C16  C16  C 0 1 Y N N 22.769 30.846 41.847 1.385  0.771  2.373  C16  PP1 16 
PP1 C24  C24  C 0 1 N N N 20.882 28.910 44.572 0.764  -0.039 6.006  C24  PP1 17 
PP1 C28  C28  C 0 1 N N N 27.365 32.599 39.461 1.618  -0.102 -3.115 C28  PP1 18 
PP1 C29  C29  C 0 1 N N N 27.189 33.701 40.509 3.098  -0.191 -2.737 C29  PP1 19 
PP1 C33  C33  C 0 1 N N N 27.183 33.293 38.111 1.227  -1.331 -3.938 C33  PP1 20 
PP1 C37  C37  C 0 1 N N N 28.837 32.170 39.535 1.379  1.162  -3.942 C37  PP1 21 
PP1 HC2  HC2  H 0 1 N N N 26.974 28.696 35.921 -3.525 0.208  -3.219 HC2  PP1 22 
PP1 H101 1H10 H 0 0 N N N 23.487 26.905 38.409 -3.640 -0.002 1.348  H101 PP1 23 
PP1 H102 2H10 H 0 0 N N N 22.957 28.315 39.087 -2.074 0.357  1.838  H102 PP1 24 
PP1 HC12 HC12 H 0 0 N N N 24.548 27.901 41.845 -1.160 -1.441 2.027  HC12 PP1 25 
PP1 HC13 HC13 H 0 0 N N N 22.887 27.345 43.618 -0.959 -1.444 4.478  HC13 PP1 26 
PP1 HC15 HC15 H 0 0 N N N 21.056 31.260 43.147 2.225  1.382  4.239  HC15 PP1 27 
PP1 HC16 HC16 H 0 0 N N N 22.738 31.827 41.344 2.044  1.393  1.785  HC16 PP1 28 
PP1 H241 1H24 H 0 0 N N N 20.104 29.653 44.866 1.469  -0.811 6.313  H241 PP1 29 
PP1 H242 2H24 H 0 0 N N N 20.375 27.957 44.290 1.119  0.933  6.346  H242 PP1 30 
PP1 H243 3H24 H 0 0 N N N 21.442 28.599 45.484 -0.211 -0.243 6.446  H243 PP1 31 
PP1 H291 1H29 H 0 0 N N N 27.890 34.553 40.353 3.703  -0.229 -3.642 H291 PP1 32 
PP1 H292 2H29 H 0 0 N N N 26.131 34.053 40.547 3.376  0.683  -2.150 H292 PP1 33 
PP1 H293 3H29 H 0 0 N N N 27.278 33.290 41.541 3.269  -1.092 -2.148 H293 PP1 34 
PP1 H331 1H33 H 0 0 N N N 27.884 34.145 37.955 1.398  -2.232 -3.349 H331 PP1 35 
PP1 H332 2H33 H 0 0 N N N 27.259 32.559 37.274 0.173  -1.267 -4.208 H332 PP1 36 
PP1 H333 3H33 H 0 0 N N N 26.126 33.619 37.972 1.832  -1.369 -4.844 H333 PP1 37 
PP1 H371 1H37 H 0 0 N N N 29.538 33.022 39.379 1.657  2.037  -3.355 H371 PP1 38 
PP1 H372 2H37 H 0 0 N N N 29.053 31.641 40.492 1.984  1.124  -4.848 H372 PP1 39 
PP1 H373 3H37 H 0 0 N N N 29.049 31.340 38.820 0.324  1.226  -4.211 H373 PP1 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 
PP1 N1  C4   SING Y N 1  
PP1 N1  N8   SING Y N 2  
PP1 N1  C28  SING N N 3  
PP1 C2  N3   DOUB Y N 4  
PP1 C2  N7   SING Y N 5  
PP1 C2  HC2  SING N N 6  
PP1 N3  C4   SING Y N 7  
PP1 C4  C5   DOUB Y N 8  
PP1 C5  C6   SING Y N 9  
PP1 C5  C9   SING Y N 10 
PP1 C6  N7   DOUB Y N 11 
PP1 C6  N10  SING N N 12 
PP1 N8  C9   DOUB Y N 13 
PP1 C9  C11  SING N N 14 
PP1 N10 H101 SING N N 15 
PP1 N10 H102 SING N N 16 
PP1 C11 C12  DOUB Y N 17 
PP1 C11 C16  SING Y N 18 
PP1 C12 C13  SING Y N 19 
PP1 C12 HC12 SING N N 20 
PP1 C13 C14  DOUB Y N 21 
PP1 C13 HC13 SING N N 22 
PP1 C14 C15  SING Y N 23 
PP1 C14 C24  SING N N 24 
PP1 C15 C16  DOUB Y N 25 
PP1 C15 HC15 SING N N 26 
PP1 C16 HC16 SING N N 27 
PP1 C24 H241 SING N N 28 
PP1 C24 H242 SING N N 29 
PP1 C24 H243 SING N N 30 
PP1 C28 C29  SING N N 31 
PP1 C28 C33  SING N N 32 
PP1 C28 C37  SING N N 33 
PP1 C29 H291 SING N N 34 
PP1 C29 H292 SING N N 35 
PP1 C29 H293 SING N N 36 
PP1 C33 H331 SING N N 37 
PP1 C33 H332 SING N N 38 
PP1 C33 H333 SING N N 39 
PP1 C37 H371 SING N N 40 
PP1 C37 H372 SING N N 41 
PP1 C37 H373 SING N N 42 
# 
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 
PP1 SMILES           ACDLabs              10.04 n1c(c2c(nc1)n(nc2c3ccc(cc3)C)C(C)(C)C)N                                                                            
PP1 InChI            InChI                1.02b InChI=1/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)/f/h17H2 
PP1 InChIKey         InChI                1.02b ZVPDNRVYHLRXLX-HVXXBKQBCK                                                                                          
PP1 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C                                                                              
PP1 SMILES           CACTVS               3.341 Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C                                                                              
PP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)N                                                                              
PP1 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)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 
PP1 "SYSTEMATIC NAME" ACDLabs              10.04 1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 
PP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-tert-butyl-3-(4-methylphenyl)pyrazolo[4,5-e]pyrimidin-4-amine     
# 
