data_A1BI1
# 
_chem_comp.id                                    A1BI1 
_chem_comp.name                                  "{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}(cyclopropyl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-02 
_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                        454.524 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BI1 
_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        9EJX 
_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 
A1BI1 C4   C1  C 0 1 Y N N N N N 36.787 -30.844 -7.587  -2.853 -1.260 0.245  C4   A1BI1 1  
A1BI1 C5   C2  C 0 1 Y N N N N N 36.637 -29.462 -7.605  -1.815 -0.576 -0.387 C5   A1BI1 2  
A1BI1 C6   C3  C 0 1 Y N N N N N 36.382 -28.759 -6.428  -2.105 0.405  -1.335 C6   A1BI1 3  
A1BI1 C7   C4  C 0 1 Y N N N N N 36.277 -29.456 -5.218  -3.416 0.696  -1.644 C7   A1BI1 4  
A1BI1 C8   C5  C 0 1 Y N N N N N 36.771 -28.751 -8.964  -0.406 -0.891 -0.051 C8   A1BI1 5  
A1BI1 C10  C6  C 0 1 Y N N N N N 36.352 -27.909 -11.017 1.529  -2.040 0.419  C10  A1BI1 6  
A1BI1 N12  N1  N 0 1 Y N N N N N 37.874 -28.176 -9.449  0.553  -0.023 0.170  N12  A1BI1 7  
A1BI1 C13  C7  C 0 1 Y N N N N N 34.394 -28.945 -10.153 -0.321 -3.539 0.001  C13  A1BI1 8  
A1BI1 C15  C8  C 0 1 Y N N N N N 34.492 -27.930 -12.201 1.789  -4.325 0.508  C15  A1BI1 9  
A1BI1 C17  C9  C 0 1 N N R N N N 38.545 -26.989 -11.471 3.029  -0.053 0.753  C17  A1BI1 10 
A1BI1 C20  C10 C 0 1 N N N N N N 41.130 -26.649 -11.766 4.232  1.476  2.324  C20  A1BI1 11 
A1BI1 C21  C11 C 0 1 N N N N N N 40.858 -25.139 -11.883 4.671  2.358  1.151  C21  A1BI1 12 
A1BI1 C24  C12 C 0 1 N N N N N N 39.008 -23.884 -13.150 5.772  1.483  -0.852 C24  A1BI1 13 
A1BI1 C28  C13 C 0 1 N N N N N N 39.402 -22.201 -15.119 8.234  1.431  -0.029 C28  A1BI1 14 
A1BI1 C19  C14 C 0 1 N N N N N N 39.967 -27.487 -11.159 2.884  0.830  1.995  C19  A1BI1 15 
A1BI1 C2   C15 C 0 1 Y N N N N N 36.422 -30.852 -5.199  -4.448 0.013  -1.013 C2   A1BI1 16 
A1BI1 C23  C16 C 0 1 N N N N N N 38.471 -25.474 -11.225 3.454  0.812  -0.437 C23  A1BI1 17 
A1BI1 C25  C17 C 0 1 N N N N N N 40.013 -23.177 -14.098 7.014  2.244  -0.467 C25  A1BI1 18 
A1BI1 C27  C18 C 0 1 N N N N N N 40.171 -21.659 -13.907 8.229  2.128  -1.391 C27  A1BI1 19 
A1BI1 C29  C19 C 0 1 Y N N N N N 35.828 -30.999 -2.869  -6.442 1.087  -0.468 C29  A1BI1 20 
A1BI1 C3   C20 C 0 1 Y N N N N N 36.680 -31.537 -6.386  -4.162 -0.968 -0.073 C3   A1BI1 21 
A1BI1 C30  C21 C 0 1 Y N N N N N 36.621 -30.980 -1.724  -5.862 1.515  0.718  C30  A1BI1 22 
A1BI1 C31  C22 C 0 1 Y N N N N N 36.158 -30.373 -0.565  -6.577 2.321  1.583  C31  A1BI1 23 
A1BI1 C32  C23 C 0 1 Y N N N N N 34.899 -29.788 -0.540  -7.869 2.700  1.268  C32  A1BI1 24 
A1BI1 C33  C24 C 0 1 Y N N N N N 34.095 -29.807 -1.679  -8.449 2.275  0.088  C33  A1BI1 25 
A1BI1 C34  C25 C 0 1 Y N N N N N 34.553 -30.419 -2.848  -7.739 1.469  -0.781 C34  A1BI1 26 
A1BI1 C9   C26 C 0 1 Y N N N N N 35.722 -28.614 -9.960  0.171  -2.227 0.101  C9   A1BI1 27 
A1BI1 N11  N2  N 0 1 Y N N N N N 37.572 -27.697 -10.634 1.746  -0.695 0.458  N11  A1BI1 28 
A1BI1 N14  N3  N 0 1 Y N N N N N 33.786 -28.598 -11.278 0.520  -4.546 0.211  N14  A1BI1 29 
A1BI1 N16  N4  N 0 1 Y N N N N N 35.779 -27.541 -12.160 2.294  -3.115 0.608  N16  A1BI1 30 
A1BI1 N18  N5  N 0 1 N N N N N N 33.669 -29.674 -9.114  -1.646 -3.776 -0.309 N18  A1BI1 31 
A1BI1 N22  N6  N 0 1 N N N N N N 39.455 -24.826 -12.090 4.673  1.549  -0.075 N22  A1BI1 32 
A1BI1 O1   O1  O 0 1 N N N N N N 36.333 -31.644 -4.023  -5.740 0.299  -1.324 O1   A1BI1 33 
A1BI1 O26  O2  O 0 1 N N N N N N 37.846 -23.665 -13.277 5.761  0.811  -1.862 O26  A1BI1 34 
A1BI1 H4   H1  H 0 1 N N N N N N 36.986 -31.378 -8.504  -2.632 -2.020 0.979  H4   A1BI1 35 
A1BI1 H6   H2  H 0 1 N N N N N N 36.266 -27.685 -6.449  -1.303 0.936  -1.825 H6   A1BI1 36 
A1BI1 H7   H3  H 0 1 N N N N N N 36.085 -28.920 -4.300  -3.642 1.455  -2.378 H7   A1BI1 37 
A1BI1 H15  H4  H 0 1 N N N N N N 33.954 -27.668 -13.100 2.438  -5.173 0.669  H15  A1BI1 38 
A1BI1 H17  H5  H 0 1 N N N N N N 38.330 -27.184 -12.532 3.785  -0.817 0.937  H17  A1BI1 39 
A1BI1 H20A H6  H 0 0 N N N N N N 42.017 -26.787 -11.130 4.976  0.698  2.493  H20A A1BI1 40 
A1BI1 H20B H7  H 0 0 N N N N N N 41.338 -27.036 -12.774 4.134  2.086  3.222  H20B A1BI1 41 
A1BI1 H21B H8  H 0 0 N N N N N N 41.192 -24.650 -10.956 3.975  3.190  1.039  H21B A1BI1 42 
A1BI1 H21A H9  H 0 0 N N N N N N 41.434 -24.745 -12.733 5.674  2.741  1.338  H21A A1BI1 43 
A1BI1 H28B H10 H 0 0 N N N N N N 39.835 -22.118 -16.127 8.867  1.853  0.751  H28B A1BI1 44 
A1BI1 H28A H11 H 0 0 N N N N N N 38.310 -22.078 -15.177 8.138  0.345  -0.020 H28A A1BI1 45 
A1BI1 H19A H12 H 0 0 N N N N N N 40.090 -27.492 -10.066 2.146  1.609  1.802  H19A A1BI1 46 
A1BI1 H19B H13 H 0 0 N N N N N N 40.056 -28.514 -11.543 2.557  0.221  2.838  H19B A1BI1 47 
A1BI1 H23A H14 H 0 0 N N N N N N 37.463 -25.106 -11.466 3.655  0.175  -1.298 H23A A1BI1 48 
A1BI1 H23B H15 H 0 0 N N N N N N 38.699 -25.256 -10.171 2.658  1.516  -0.680 H23B A1BI1 49 
A1BI1 H25  H16 H 0 1 N N N N N N 40.902 -23.747 -14.407 6.845  3.202  0.025  H25  A1BI1 50 
A1BI1 H27B H17 H 0 0 N N N N N N 39.630 -21.148 -13.097 8.859  3.010  -1.507 H27B A1BI1 51 
A1BI1 H27A H18 H 0 0 N N N N N N 41.155 -21.187 -14.046 8.129  1.502  -2.277 H27A A1BI1 52 
A1BI1 H3   H19 H 0 1 N N N N N N 36.797 -32.611 -6.373  -4.967 -1.497 0.416  H3   A1BI1 53 
A1BI1 H30  H20 H 0 1 N N N N N N 37.599 -31.439 -1.738  -4.854 1.219  0.964  H30  A1BI1 54 
A1BI1 H31  H21 H 0 1 N N N N N N 36.778 -30.356 0.319   -6.126 2.654  2.506  H31  A1BI1 55 
A1BI1 H32  H22 H 0 1 N N N N N N 34.542 -29.317 0.364   -8.426 3.330  1.946  H32  A1BI1 56 
A1BI1 H33  H23 H 0 1 N N N N N N 33.118 -29.348 -1.657  -9.458 2.572  -0.155 H33  A1BI1 57 
A1BI1 H34  H24 H 0 1 N N N N N N 33.929 -30.445 -3.729  -8.192 1.138  -1.704 H34  A1BI1 58 
A1BI1 H18A H25 H 0 0 N N N N N N 32.727 -29.830 -9.411  -2.017 -4.666 -0.205 H18A A1BI1 59 
A1BI1 H18B H26 H 0 0 N N N N N N 34.117 -30.553 -8.949  -2.207 -3.052 -0.630 H18B A1BI1 60 
# 
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 
A1BI1 O1  C2   SING N N 1  
A1BI1 O1  C29  SING N N 2  
A1BI1 C2  C3   DOUB Y N 3  
A1BI1 C2  C7   SING Y N 4  
A1BI1 C3  C4   SING Y N 5  
A1BI1 C4  C5   DOUB Y N 6  
A1BI1 C5  C6   SING Y N 7  
A1BI1 C5  C8   SING N N 8  
A1BI1 C6  C7   DOUB Y N 9  
A1BI1 C8  C9   SING Y N 10 
A1BI1 C8  N12  DOUB Y N 11 
A1BI1 C9  C10  DOUB Y N 12 
A1BI1 C9  C13  SING Y N 13 
A1BI1 C10 N11  SING Y N 14 
A1BI1 C10 N16  SING Y N 15 
A1BI1 N11 N12  SING Y N 16 
A1BI1 N11 C17  SING N N 17 
A1BI1 C13 N14  DOUB Y N 18 
A1BI1 C13 N18  SING N N 19 
A1BI1 N14 C15  SING Y N 20 
A1BI1 C15 N16  DOUB Y N 21 
A1BI1 C17 C19  SING N N 22 
A1BI1 C17 C23  SING N N 23 
A1BI1 C19 C20  SING N N 24 
A1BI1 C20 C21  SING N N 25 
A1BI1 C21 N22  SING N N 26 
A1BI1 N22 C23  SING N N 27 
A1BI1 N22 C24  SING N N 28 
A1BI1 C24 C25  SING N N 29 
A1BI1 C24 O26  DOUB N N 30 
A1BI1 C25 C27  SING N N 31 
A1BI1 C25 C28  SING N N 32 
A1BI1 C27 C28  SING N N 33 
A1BI1 C29 C30  DOUB Y N 34 
A1BI1 C29 C34  SING Y N 35 
A1BI1 C30 C31  SING Y N 36 
A1BI1 C31 C32  DOUB Y N 37 
A1BI1 C32 C33  SING Y N 38 
A1BI1 C33 C34  DOUB Y N 39 
A1BI1 C4  H4   SING N N 40 
A1BI1 C6  H6   SING N N 41 
A1BI1 C7  H7   SING N N 42 
A1BI1 C15 H15  SING N N 43 
A1BI1 C17 H17  SING N N 44 
A1BI1 C20 H20A SING N N 45 
A1BI1 C20 H20B SING N N 46 
A1BI1 C21 H21B SING N N 47 
A1BI1 C21 H21A SING N N 48 
A1BI1 C28 H28B SING N N 49 
A1BI1 C28 H28A SING N N 50 
A1BI1 C19 H19A SING N N 51 
A1BI1 C19 H19B SING N N 52 
A1BI1 C23 H23A SING N N 53 
A1BI1 C23 H23B SING N N 54 
A1BI1 C25 H25  SING N N 55 
A1BI1 C27 H27B SING N N 56 
A1BI1 C27 H27A SING N N 57 
A1BI1 C3  H3   SING N N 58 
A1BI1 C30 H30  SING N N 59 
A1BI1 C31 H31  SING N N 60 
A1BI1 C32 H32  SING N N 61 
A1BI1 C33 H33  SING N N 62 
A1BI1 C34 H34  SING N N 63 
A1BI1 N18 H18A SING N N 64 
A1BI1 N18 H18B SING N N 65 
# 
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 
A1BI1 SMILES           ACDLabs              14.52   "O=C(C1CC1)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1"                                                                                                                                             
A1BI1 InChI            InChI                1.06    "InChI=1S/C26H26N6O2/c27-24-22-23(17-10-12-21(13-11-17)34-20-6-2-1-3-7-20)30-32(25(22)29-16-28-24)19-5-4-14-31(15-19)26(33)18-8-9-18/h1-3,6-7,10-13,16,18-19H,4-5,8-9,14-15H2,(H2,27,28,29)/t19-/m1/s1" 
A1BI1 InChIKey         InChI                1.06    GMAYFNOHSBTWNT-LJQANCHMSA-N                                                                                                                                                                             
A1BI1 SMILES_CANONICAL CACTVS               3.385   "Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5CCCN(C5)C(=O)C6CC6"                                                                                                                                        
A1BI1 SMILES           CACTVS               3.385   "Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C6CC6"                                                                                                                                          
A1BI1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C6CC6)N"                                                                                                                                      
A1BI1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)C5CCCN(C5)C(=O)C6CC6)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 
A1BI1 "SYSTEMATIC NAME" ACDLabs              14.52   "{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}(cyclopropyl)methanone" 
A1BI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropyl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BI1 "Create component" 2024-12-02 RCSB 
A1BI1 "Initial release"  2025-08-13 RCSB 
# 
