data_BK2
#

_chem_comp.id                                   BK2
_chem_comp.name                                 "1-tert-butyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H19 N5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-Amino-1-tert-butyl-3-(2-naphthyl)pyrazolo[3,4-d]pyrimidine"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-07-09
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       317.388
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BK2
_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       3I7C
_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
BK2  N1    N1    N  0  1  Y  N  N  16.606  11.671  62.801   2.341  -3.067  -0.463  N1    BK2   1  
BK2  C2    C2    C  0  1  Y  N  N  17.710  12.285  62.363   3.519  -2.470  -0.467  C2    BK2   2  
BK2  N3    N3    N  0  1  Y  N  N  17.765  13.603  62.187   3.659  -1.174  -0.292  N3    BK2   3  
BK2  C4    C4    C  0  1  Y  N  N  16.696  14.372  62.445   2.595  -0.395  -0.099  C4    BK2   4  
BK2  C5    C5    C  0  1  Y  N  N  15.526  13.782  62.908   1.319  -0.988  -0.087  C5    BK2   5  
BK2  C6    C6    C  0  1  Y  N  N  15.502  12.394  63.080   1.221  -2.375  -0.278  C6    BK2   6  
BK2  CAA   CAA   C  0  1  N  N  N  16.760  18.093  61.903   4.252   1.947  -1.155  CAA   BK2   7  
BK2  CAB   CAB   C  0  1  N  N  N  18.661  16.727  62.832   4.439   1.593   1.311  CAB   BK2   8  
BK2  CAC   CAC   C  0  1  N  N  N  17.869  16.385  60.474   2.876   3.322   0.413  CAC   BK2   9  
BK2  NAD   NAD   N  0  1  N  N  N  14.422  11.762  63.505  -0.009  -3.006  -0.273  NAD   BK2  10  
BK2  CAE   CAE   C  0  1  Y  N  N   8.911  14.479  65.855  -6.069   0.457  -0.090  CAE   BK2  11  
BK2  CAF   CAF   C  0  1  Y  N  N   9.837  13.794  66.636  -5.528   1.507  -0.829  CAF   BK2  12  
BK2  CAH   CAH   C  0  1  Y  N  N  12.401  15.552  62.774  -1.669  -1.080   0.997  CAH   BK2  13  
BK2  CAI   CAI   C  0  1  Y  N  N   9.336  15.099  64.686  -5.267  -0.441   0.544  CAI   BK2  14  
BK2  CAJ   CAJ   C  0  1  Y  N  N  11.179  13.706  66.268  -4.180   1.660  -0.944  CAJ   BK2  15  
BK2  CAK   CAK   C  0  1  Y  N  N  11.077  15.625  63.164  -3.015  -1.225   1.098  CAK   BK2  16  
BK2  CAL   CAL   C  0  1  Y  N  N  12.941  14.249  64.721  -1.926   0.874  -0.410  CAL   BK2  17  
BK2  NAO   NAO   N  0  1  Y  N  N  15.310  15.963  62.721   1.048   1.208   0.249  NAO   BK2  18  
BK2  CAQ   CAQ   C  0  1  Y  N  N  13.339  14.852  63.526  -1.111  -0.040   0.235  CAQ   BK2  19  
BK2  CAR   CAR   C  0  1  Y  N  N  14.654  14.863  63.077   0.362   0.095   0.142  CAR   BK2  20  
BK2  CAS   CAS   C  0  1  Y  N  N  10.670  15.014  64.324  -3.871  -0.313   0.455  CAS   BK2  21  
BK2  CAT   CAT   C  0  1  Y  N  N  11.605  14.326  65.110  -3.319   0.748  -0.308  CAT   BK2  22  
BK2  NAW   NAW   N  0  1  Y  N  N  16.464  15.689  62.374   2.414   0.941   0.106  NAW   BK2  23  
BK2  CAX   CAX   C  0  1  N  N  N  17.446  16.723  61.908   3.483   1.940   0.168  CAX   BK2  24  
BK2  H2    H2    H  0  1  N  N  N  18.586  11.692  62.145   4.404  -3.070  -0.621  H2    BK2  25  
BK2  HAA   HAA   H  0  1  N  N  N  15.889  18.065  61.231   5.047   2.691  -1.109  HAA   BK2  26  
BK2  HAAA  HAAA  H  0  0  N  N  N  16.429  18.341  62.922   4.685   0.962  -1.329  HAAA  BK2  27  
BK2  HAAB  HAAB  H  0  0  N  N  N  17.469  18.857  61.552   3.571   2.194  -1.969  HAAB  BK2  28  
BK2  HAB   HAB   H  0  1  N  N  N  19.136  15.735  62.819   5.235   2.337   1.358  HAB   BK2  29  
BK2  HABA  HABA  H  0  0  N  N  N  19.382  17.483  62.486   3.892   1.588   2.254  HABA  BK2  30  
BK2  HABB  HABB  H  0  0  N  N  N  18.341  16.967  63.857   4.872   0.608   1.137  HABB  BK2  31  
BK2  HAC   HAC   H  0  1  N  N  N  18.364  15.403  60.459   2.194   3.569  -0.401  HAC   BK2  32  
BK2  HACA  HACA  H  0  0  N  N  N  16.980  16.357  59.827   2.328   3.317   1.355  HACA  BK2  33  
BK2  HACB  HACB  H  0  0  N  N  N  18.566  17.153  60.107   3.671   4.066   0.459  HACB  BK2  34  
BK2  HNAD  HNAD  H  0  0  N  N  N  14.608  10.781  63.556  -0.060  -3.968  -0.161  HNAD  BK2  35  
BK2  HNAA  HNAA  H  0  0  N  N  N  14.173  12.101  64.412  -0.821  -2.487  -0.382  HNAA  BK2  36  
BK2  HAE   HAE   H  0  1  N  N  N   7.874  14.528  66.154  -7.142   0.358  -0.015  HAE   BK2  37  
BK2  HAF   HAF   H  0  1  N  N  N   9.508  13.319  67.549  -6.187   2.208  -1.319  HAF   BK2  38  
BK2  HAH   HAH   H  0  1  N  N  N  12.714  16.048  61.867  -1.018  -1.783   1.495  HAH   BK2  39  
BK2  HAI   HAI   H  0  1  N  N  N   8.635  15.640  64.068  -5.702  -1.249   1.114  HAI   BK2  40  
BK2  HAJ   HAJ   H  0  1  N  N  N  11.878  13.158  66.882  -3.774   2.478  -1.521  HAJ   BK2  41  
BK2  HAK   HAK   H  0  1  N  N  N  10.363  16.162  62.557  -3.429  -2.040   1.673  HAK   BK2  42  
BK2  HAL   HAL   H  0  1  N  N  N  13.660  13.729  65.337  -1.492   1.677  -0.987  HAL   BK2  43  
#   #
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
BK2  C2   N1    DOUB  Y  N   1  
BK2  N1   C6    SING  Y  N   2  
BK2  N3   C2    SING  Y  N   3  
BK2  C2   H2    SING  N  N   4  
BK2  N3   C4    DOUB  Y  N   5  
BK2  NAW  C4    SING  Y  N   6  
BK2  C4   C5    SING  Y  N   7  
BK2  C5   CAR   SING  Y  N   8  
BK2  C5   C6    DOUB  Y  N   9  
BK2  C6   NAD   SING  N  N  10  
BK2  CAA  CAX   SING  N  N  11  
BK2  CAA  HAA   SING  N  N  12  
BK2  CAA  HAAA  SING  N  N  13  
BK2  CAA  HAAB  SING  N  N  14  
BK2  CAX  CAB   SING  N  N  15  
BK2  CAB  HAB   SING  N  N  16  
BK2  CAB  HABA  SING  N  N  17  
BK2  CAB  HABB  SING  N  N  18  
BK2  CAC  CAX   SING  N  N  19  
BK2  CAC  HAC   SING  N  N  20  
BK2  CAC  HACA  SING  N  N  21  
BK2  CAC  HACB  SING  N  N  22  
BK2  NAD  HNAD  SING  N  N  23  
BK2  NAD  HNAA  SING  N  N  24  
BK2  CAI  CAE   DOUB  Y  N  25  
BK2  CAE  CAF   SING  Y  N  26  
BK2  CAE  HAE   SING  N  N  27  
BK2  CAJ  CAF   DOUB  Y  N  28  
BK2  CAF  HAF   SING  N  N  29  
BK2  CAH  CAK   SING  Y  N  30  
BK2  CAH  CAQ   DOUB  Y  N  31  
BK2  CAH  HAH   SING  N  N  32  
BK2  CAS  CAI   SING  Y  N  33  
BK2  CAI  HAI   SING  N  N  34  
BK2  CAT  CAJ   SING  Y  N  35  
BK2  CAJ  HAJ   SING  N  N  36  
BK2  CAK  CAS   DOUB  Y  N  37  
BK2  CAK  HAK   SING  N  N  38  
BK2  CAQ  CAL   SING  Y  N  39  
BK2  CAL  CAT   DOUB  Y  N  40  
BK2  CAL  HAL   SING  N  N  41  
BK2  NAW  NAO   SING  Y  N  42  
BK2  NAO  CAR   DOUB  Y  N  43  
BK2  CAR  CAQ   SING  Y  N  44  
BK2  CAS  CAT   SING  Y  N  45  
BK2  CAX  NAW   SING  N  N  46  
#   #
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
BK2  SMILES            ACDLabs               11.02  "n1c(c2c(nc1)n(nc2c4cc3ccccc3cc4)C(C)(C)C)N"  
BK2  SMILES_CANONICAL  CACTVS                3.352  "CC(C)(C)n1nc(c2ccc3ccccc3c2)c4c(N)ncnc14"  
BK2  SMILES            CACTVS                3.352  "CC(C)(C)n1nc(c2ccc3ccccc3c2)c4c(N)ncnc14"  
BK2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CC(C)(C)n1c2c(c(n1)c3ccc4ccccc4c3)c(ncn2)N"  
BK2  SMILES            "OpenEye OEToolkits"  1.7.0  "CC(C)(C)n1c2c(c(n1)c3ccc4ccccc4c3)c(ncn2)N"  
BK2  InChI             InChI                 1.03   "InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-9-8-12-6-4-5-7-13(12)10-14/h4-11H,1-3H3,(H2,20,21,22)"  
BK2  InChIKey          InChI                 1.03   ILKDWZKZLIHMFM-UHFFFAOYSA-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
BK2  "SYSTEMATIC NAME"  ACDLabs               11.02  "1-tert-butyl-3-(naphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine"  
BK2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "1-tert-butyl-3-naphthalen-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BK2  "Create component"      2009-07-09  RCSB  
BK2  "Modify aromatic_flag"  2011-06-04  RCSB  
BK2  "Modify descriptor"     2011-06-04  RCSB  
BK2  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BK2
_pdbx_chem_comp_synonyms.name        "4-Amino-1-tert-butyl-3-(2-naphthyl)pyrazolo[3,4-d]pyrimidine"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
