data_RB1
# 
_chem_comp.id                                    RB1 
_chem_comp.name                                  3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N5 O" 
_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                        297.355 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RB1 
_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 
RB1 C20  C20  C 0 1 N N N -37.429 -11.586 18.066 2.871  3.036  -0.121 C20  RB1 1  
RB1 C19  C19  C 0 1 N N N -37.332 -10.299 17.241 3.139  1.597  0.325  C19  RB1 2  
RB1 C21  C21  C 0 1 N N N -36.868 -10.627 15.820 4.446  1.104  -0.300 C21  RB1 3  
RB1 C22  C22  C 0 1 N N N -38.698 -9.605  17.202 3.253  1.549  1.850  C22  RB1 4  
RB1 N7   N7   N 0 1 Y N N -36.344 -9.391  17.888 2.035  0.737  -0.110 N7   RB1 5  
RB1 N8   N8   N 0 1 Y N N -35.733 -9.675  18.921 0.904  1.152  -0.824 N8   RB1 6  
RB1 C3   C3   C 0 1 Y N N -35.998 -8.192  17.417 1.936  -0.605 0.106  C3   RB1 7  
RB1 N2   N2   N 0 1 Y N N -36.362 -7.463  16.350 2.692  -1.513 0.721  N2   RB1 8  
RB1 C1   C1   C 0 1 Y N N -35.829 -6.266  16.143 2.319  -2.772 0.775  C1   RB1 9  
RB1 N6   N6   N 0 1 Y N N -34.927 -5.765  16.970 1.192  -3.205 0.239  N6   RB1 10 
RB1 C5   C5   C 0 1 Y N N -34.514 -6.441  18.051 0.366  -2.376 -0.391 C5   RB1 11 
RB1 N10  N10  N 0 1 N N N -33.613 -5.917  18.876 -0.810 -2.837 -0.949 N10  RB1 12 
RB1 C4   C4   C 0 1 Y N N -35.053 -7.696  18.306 0.721  -1.016 -0.476 C4   RB1 13 
RB1 C9   C9   C 0 1 Y N N -34.912 -8.684  19.271 0.126  0.131  -1.044 C9   RB1 14 
RB1 C11  C11  C 0 1 N N N -33.978 -8.669  20.486 -1.188 0.169  -1.782 C11  RB1 15 
RB1 C12  C12  C 0 1 Y N N -34.573 -9.492  21.625 -2.283 0.590  -0.837 C12  RB1 16 
RB1 C13  C13  C 0 1 Y N N -34.415 -10.877 21.656 -2.982 -0.362 -0.121 C13  RB1 17 
RB1 C17  C17  C 0 1 Y N N -35.269 -8.854  22.647 -2.591 1.930  -0.690 C17  RB1 18 
RB1 C16  C16  C 0 1 Y N N -35.796 -9.593  23.703 -3.595 2.321  0.176  C16  RB1 19 
RB1 C15  C15  C 0 1 Y N N -35.633 -10.975 23.737 -4.294 1.372  0.898  C15  RB1 20 
RB1 C14  C14  C 0 1 Y N N -34.948 -11.617 22.711 -3.987 0.027  0.753  C14  RB1 21 
RB1 O18  O18  O 0 1 N N N -34.800 -12.970 22.735 -4.672 -0.908 1.462  O18  RB1 22 
RB1 H201 1H20 H 0 0 N N N -38.349 -11.566 18.669 2.790  3.070  -1.208 H201 RB1 23 
RB1 H202 2H20 H 0 0 N N N -36.556 -11.662 18.731 1.940  3.387  0.324  H202 RB1 24 
RB1 H203 3H20 H 0 0 N N N -37.452 -12.454 17.391 3.692  3.675  0.202  H203 RB1 25 
RB1 H211 1H21 H 0 0 N N N -36.324 -11.583 15.824 5.267  1.744  0.024  H211 RB1 26 
RB1 H212 2H21 H 0 0 N N N -36.204 -9.828  15.458 4.637  0.079  0.018  H212 RB1 27 
RB1 H213 3H21 H 0 0 N N N -37.742 -10.706 15.157 4.365  1.138  -1.386 H213 RB1 28 
RB1 H221 1H22 H 0 0 N N N -39.416 -10.240 16.663 2.322  1.900  2.295  H221 RB1 29 
RB1 H222 2H22 H 0 0 N N N -38.603 -8.638  16.686 3.444  0.524  2.168  H222 RB1 30 
RB1 H223 3H22 H 0 0 N N N -39.055 -9.439  18.229 4.074  2.188  2.173  H223 RB1 31 
RB1 H1   H1   H 0 1 N N N -36.137 -5.690  15.283 2.959  -3.482 1.278  H1   RB1 32 
RB1 H101 1H10 H 0 0 N N N -33.261 -6.358  19.702 -1.449 -2.210 -1.320 H101 RB1 33 
RB1 H102 2H10 H 0 0 N N N -33.341 -5.014  18.543 -0.997 -3.789 -0.970 H102 RB1 34 
RB1 H111 1H11 H 0 0 N N N -33.850 -7.630  20.825 -1.123 0.882  -2.604 H111 RB1 35 
RB1 H112 2H11 H 0 0 N N N -33.006 -9.098  20.200 -1.411 -0.822 -2.177 H112 RB1 36 
RB1 H13  H13  H 0 1 N N N -33.880 -11.377 20.862 -2.741 -1.409 -0.237 H13  RB1 37 
RB1 H17  H17  H 0 1 N N N -35.401 -7.782  22.621 -2.047 2.674  -1.254 H17  RB1 38 
RB1 H16  H16  H 0 1 N N N -36.332 -9.093  24.497 -3.834 3.368  0.289  H16  RB1 39 
RB1 H15  H15  H 0 1 N N N -36.038 -11.548 24.558 -5.078 1.677  1.576  H15  RB1 40 
RB1 H18  H18  H 0 1 N N N -34.766 -13.301 21.845 -5.431 -1.167 0.921  H18  RB1 41 
# 
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 
RB1 C20 C19  SING N N 1  
RB1 C20 H201 SING N N 2  
RB1 C20 H202 SING N N 3  
RB1 C20 H203 SING N N 4  
RB1 C19 C21  SING N N 5  
RB1 C19 C22  SING N N 6  
RB1 C19 N7   SING N N 7  
RB1 C21 H211 SING N N 8  
RB1 C21 H212 SING N N 9  
RB1 C21 H213 SING N N 10 
RB1 C22 H221 SING N N 11 
RB1 C22 H222 SING N N 12 
RB1 C22 H223 SING N N 13 
RB1 N7  N8   SING Y N 14 
RB1 N7  C3   SING Y N 15 
RB1 N8  C9   DOUB Y N 16 
RB1 C3  N2   SING Y N 17 
RB1 C3  C4   DOUB Y N 18 
RB1 N2  C1   DOUB Y N 19 
RB1 C1  N6   SING Y N 20 
RB1 C1  H1   SING N N 21 
RB1 N6  C5   DOUB Y N 22 
RB1 C5  N10  SING N N 23 
RB1 C5  C4   SING Y N 24 
RB1 N10 H101 SING N N 25 
RB1 N10 H102 SING N N 26 
RB1 C4  C9   SING Y N 27 
RB1 C9  C11  SING N N 28 
RB1 C11 C12  SING N N 29 
RB1 C11 H111 SING N N 30 
RB1 C11 H112 SING N N 31 
RB1 C12 C13  DOUB Y N 32 
RB1 C12 C17  SING Y N 33 
RB1 C13 C14  SING Y N 34 
RB1 C13 H13  SING N N 35 
RB1 C17 C16  DOUB Y N 36 
RB1 C17 H17  SING N N 37 
RB1 C16 C15  SING Y N 38 
RB1 C16 H16  SING N N 39 
RB1 C15 C14  DOUB Y N 40 
RB1 C15 H15  SING N N 41 
RB1 C14 O18  SING N N 42 
RB1 O18 H18  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 
RB1 SMILES           ACDLabs              10.04 n1c(c2c(nc1)n(nc2Cc3cccc(O)c3)C(C)(C)C)N                                                                                        
RB1 InChI            InChI                1.02b InChI=1/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)/f/h17H2 
RB1 InChIKey         InChI                1.02b QMAIQPBRCNEJAT-HVXXBKQBCR                                                                                                       
RB1 SMILES_CANONICAL CACTVS               3.341 CC(C)(C)n1nc(Cc2cccc(O)c2)c3c(N)ncnc13                                                                                          
RB1 SMILES           CACTVS               3.341 CC(C)(C)n1nc(Cc2cccc(O)c2)c3c(N)ncnc13                                                                                          
RB1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)O)c(ncn2)N                                                                                        
RB1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)O)c(ncn2)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 
RB1 "SYSTEMATIC NAME" ACDLabs              10.04 3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenol 
RB1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[(4-amino-1-tert-butyl-pyrazolo[4,5-e]pyrimidin-3-yl)methyl]phenol    
# 
