data_A1BJE
# 
_chem_comp.id                                    A1BJE 
_chem_comp.name                                  "3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-06 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        303.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJE 
_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        9ME3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1BJE C15  C1  C 0 1 Y N N N N N 33.872 -28.151 -12.502 5.654  -0.914 0.576  C15  A1BJE 1  
A1BJE C22  C2  C 0 1 Y N N N N N 33.416 -30.524 -2.914  -6.511 -0.236 0.317  C22  A1BJE 2  
A1BJE C21  C3  C 0 1 Y N N N N N 33.922 -30.114 -1.691  -6.190 0.589  1.380  C21  A1BJE 3  
A1BJE C20  C4  C 0 1 Y N N N N N 35.276 -30.236 -1.423  -4.872 0.937  1.614  C20  A1BJE 4  
A1BJE C19  C5  C 0 1 Y N N N N N 36.127 -30.759 -2.377  -3.874 0.462  0.787  C19  A1BJE 5  
A1BJE C18  C6  C 0 1 Y N N N N N 35.620 -31.165 -3.599  -4.193 -0.366 -0.280 C18  A1BJE 6  
A1BJE C13  C7  C 0 1 Y N N N N N 34.076 -29.106 -10.382 3.420  -1.331 0.168  C13  A1BJE 7  
A1BJE C23  C8  C 0 1 Y N N N N N 34.267 -31.052 -3.868  -5.516 -0.714 -0.513 C23  A1BJE 8  
A1BJE C10  C9  C 0 1 Y N N N N N 35.991 -28.240 -11.566 4.305  0.918  0.234  C10  A1BJE 9  
A1BJE C02  C10 C 0 1 Y N N N N N 36.509 -31.011 -5.754  -1.941 -0.411 -0.873 C02  A1BJE 10 
A1BJE C03  C11 C 0 1 Y N N N N N 36.361 -31.732 -6.921  -1.191 -0.976 0.150  C03  A1BJE 11 
A1BJE C04  C12 C 0 1 Y N N N N N 36.386 -31.089 -8.143  0.102  -0.552 0.375  C04  A1BJE 12 
A1BJE C05  C13 C 0 1 Y N N N N N 36.565 -29.722 -8.195  0.656  0.446  -0.426 C05  A1BJE 13 
A1BJE C06  C14 C 0 1 Y N N N N N 36.723 -28.990 -7.029  -0.100 1.012  -1.453 C06  A1BJE 14 
A1BJE C07  C15 C 0 1 Y N N N N N 36.697 -29.639 -5.801  -1.392 0.583  -1.672 C07  A1BJE 15 
A1BJE C08  C16 C 0 1 Y N N N N N 36.593 -29.063 -9.568  2.045  0.905  -0.187 C08  A1BJE 16 
A1BJE C09  C17 C 0 1 Y N N N N N 35.461 -28.854 -10.433 3.207  0.054  0.067  C09  A1BJE 17 
A1BJE N11  N1  N 0 1 Y N N N N N 37.322 -28.110 -11.378 3.834  2.189  0.090  N11  A1BJE 18 
A1BJE N12  N2  N 0 1 Y N N N N N 37.653 -28.607 -10.193 2.459  2.150  -0.165 N12  A1BJE 19 
A1BJE N14  N3  N 0 1 Y N N N N N 33.332 -28.741 -11.426 4.652  -1.762 0.422  N14  A1BJE 20 
A1BJE N16  N4  N 0 1 Y N N N N N 35.169 -27.900 -12.584 5.501  0.389  0.491  N16  A1BJE 21 
A1BJE N17  N5  N 0 1 N N N N N N 33.478 -29.744 -9.223  2.377  -2.222 0.009  N17  A1BJE 22 
A1BJE O01  O1  O 0 1 N N N N N N 36.491 -31.709 -4.545  -3.212 -0.835 -1.095 O01  A1BJE 23 
A1BJE H151 H1  H 0 0 N N N N N N 33.231 -27.873 -13.325 6.637  -1.308 0.786  H151 A1BJE 24 
A1BJE H221 H2  H 0 0 N N N N N N 32.360 -30.432 -3.122  -7.540 -0.511 0.139  H221 A1BJE 25 
A1BJE H211 H3  H 0 0 N N N N N N 33.260 -29.699 -0.945  -6.970 0.961  2.028  H211 A1BJE 26 
A1BJE H201 H4  H 0 0 N N N N N N 35.667 -29.922 -0.466  -4.624 1.581  2.444  H201 A1BJE 27 
A1BJE H191 H5  H 0 0 N N N N N N 37.183 -30.851 -2.170  -2.845 0.735  0.970  H191 A1BJE 28 
A1BJE H231 H6  H 0 0 N N N N N N 33.876 -31.376 -4.821  -5.767 -1.362 -1.340 H231 A1BJE 29 
A1BJE H031 H7  H 0 0 N N N N N N 36.225 -32.803 -6.879  -1.620 -1.749 0.770  H031 A1BJE 30 
A1BJE H041 H8  H 0 0 N N N N N N 36.266 -31.655 -9.055  0.685  -0.992 1.170  H041 A1BJE 31 
A1BJE H061 H9  H 0 0 N N N N N N 36.866 -27.920 -7.075  0.326  1.786  -2.075 H061 A1BJE 32 
A1BJE H071 H10 H 0 0 N N N N N N 36.823 -29.077 -4.887  -1.978 1.021  -2.467 H071 A1BJE 33 
A1BJE H1   H11 H 0 1 N N N N N N 37.960 -27.702 -12.031 4.369  2.995  0.154  H1   A1BJE 34 
A1BJE H172 H12 H 0 0 N N N N N N 32.493 -29.839 -9.365  2.494  -3.155 0.248  H172 A1BJE 35 
A1BJE H171 H13 H 0 0 N N N N N N 33.884 -30.648 -9.094  1.527  -1.915 -0.344 H171 A1BJE 36 
# 
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 
A1BJE O01 C02  SING N N 1  
A1BJE C02 C03  DOUB Y N 2  
A1BJE C03 C04  SING Y N 3  
A1BJE C04 C05  DOUB Y N 4  
A1BJE C05 C06  SING Y N 5  
A1BJE C06 C07  DOUB Y N 6  
A1BJE C07 C02  SING Y N 7  
A1BJE C05 C08  SING N N 8  
A1BJE C08 C09  SING Y N 9  
A1BJE C09 C10  DOUB Y N 10 
A1BJE C10 N11  SING Y N 11 
A1BJE N11 N12  SING Y N 12 
A1BJE N12 C08  DOUB Y N 13 
A1BJE C09 C13  SING Y N 14 
A1BJE C13 N14  DOUB Y N 15 
A1BJE N14 C15  SING Y N 16 
A1BJE C15 N16  DOUB Y N 17 
A1BJE N16 C10  SING Y N 18 
A1BJE C13 N17  SING N N 19 
A1BJE O01 C18  SING N N 20 
A1BJE C18 C19  DOUB Y N 21 
A1BJE C19 C20  SING Y N 22 
A1BJE C20 C21  DOUB Y N 23 
A1BJE C21 C22  SING Y N 24 
A1BJE C22 C23  DOUB Y N 25 
A1BJE C23 C18  SING Y N 26 
A1BJE C15 H151 SING N N 27 
A1BJE C22 H221 SING N N 28 
A1BJE C21 H211 SING N N 29 
A1BJE C20 H201 SING N N 30 
A1BJE C19 H191 SING N N 31 
A1BJE C23 H231 SING N N 32 
A1BJE C03 H031 SING N N 33 
A1BJE C04 H041 SING N N 34 
A1BJE C06 H061 SING N N 35 
A1BJE C07 H071 SING N N 36 
A1BJE N11 H1   SING N N 37 
A1BJE N17 H172 SING N N 38 
A1BJE N17 H171 SING N N 39 
# 
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 
A1BJE SMILES           ACDLabs              14.52   "Nc1ncnc2[NH]nc(c12)c1ccc(Oc2ccccc2)cc1"                                                                                 
A1BJE InChI            InChI                1.06    "InChI=1S/C17H13N5O/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21,22)" 
A1BJE InChIKey         InChI                1.06    YYVUOZULIDAKRN-UHFFFAOYSA-N                                                                                              
A1BJE SMILES_CANONICAL CACTVS               3.385   "Nc1ncnc2[nH]nc(c3ccc(Oc4ccccc4)cc3)c12"                                                                                 
A1BJE SMILES           CACTVS               3.385   "Nc1ncnc2[nH]nc(c3ccc(Oc4ccccc4)cc3)c12"                                                                                 
A1BJE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4[nH]n3)N"                                                                               
A1BJE SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4[nH]n3)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 
A1BJE "SYSTEMATIC NAME" ACDLabs              14.52   "3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine"    
A1BJE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-(4-phenoxyphenyl)-1~{H}-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 
A1BJE "Create component" 2024-12-06 RCSB 
A1BJE "Initial release"  2025-08-13 RCSB 
# 
