data_A1ITN
# 
_chem_comp.id                                    A1ITN 
_chem_comp.name                                  "1-(1-methylpiperidin-4-yl)-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-07 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        366.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ITN 
_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        9HBM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1ITN O1  O1  O 0 1 N N N N N N -6.222  2.656  18.784 -4.925 1.245  -0.386 O1  A1ITN 1  
A1ITN C1  C1  C 0 1 Y N N N N N -12.776 1.059  20.654 0.340  -3.002 -0.103 C1  A1ITN 2  
A1ITN C10 C2  C 0 1 Y N N N N N -10.996 2.647  21.772 0.444  -0.356 -0.076 C10 A1ITN 3  
A1ITN C11 C3  C 0 1 Y N N N N N -9.758  2.643  20.977 -0.974 0.067  -0.158 C11 A1ITN 4  
A1ITN C12 C4  C 0 1 Y N N N N N -8.517  2.635  21.608 -1.939 -0.569 0.622  C12 A1ITN 5  
A1ITN C13 C5  C 0 1 Y N N N N N -7.349  2.634  20.868 -3.258 -0.174 0.543  C13 A1ITN 6  
A1ITN C14 C6  C 0 1 Y N N N N N -7.405  2.658  19.483 -3.625 0.858  -0.311 C14 A1ITN 7  
A1ITN C15 C7  C 0 1 N N N N N N -6.225  2.397  17.355 -5.845 0.605  0.501  C15 A1ITN 8  
A1ITN C16 C8  C 0 1 N N N N N N -6.304  3.698  16.595 -7.058 1.512  0.718  C16 A1ITN 9  
A1ITN C17 C9  C 0 1 N N N N N N -4.977  1.613  17.035 -6.303 -0.721 -0.109 C17 A1ITN 10 
A1ITN C18 C10 C 0 1 Y N N N N N -8.635  2.683  18.843 -2.667 1.494  -1.088 C18 A1ITN 11 
A1ITN C19 C11 C 0 1 Y N N N N N -9.802  2.682  19.586 -1.345 1.107  -1.010 C19 A1ITN 12 
A1ITN C2  C12 C 0 1 Y N N N N N -12.201 1.953  21.589 0.938  -1.732 -0.057 C2  A1ITN 13 
A1ITN C20 C13 C 0 1 Y N N N N N -14.686 1.063  21.945 2.442  -3.950 0.016  C20 A1ITN 14 
A1ITN C3  C14 C 0 1 Y N N N N N -13.013 2.322  22.681 2.341  -1.651 0.027  C3  A1ITN 15 
A1ITN C4  C15 C 0 1 N N N N N N -12.522 3.914  24.703 4.018  0.215  0.142  C4  A1ITN 16 
A1ITN C5  C16 C 0 1 N N N N N N -13.163 5.276  24.466 4.300  1.085  -1.087 C5  A1ITN 17 
A1ITN C6  C17 C 0 1 N N N N N N -13.485 5.949  25.794 3.328  2.267  -1.102 C6  A1ITN 18 
A1ITN C7  C18 C 0 1 N N N N N N -13.055 5.960  28.166 2.675  4.274  0.083  C7  A1ITN 19 
A1ITN C8  C19 C 0 1 N N N N N N -13.456 3.876  27.025 3.182  2.254  1.316  C8  A1ITN 20 
A1ITN C9  C20 C 0 1 N N N N N N -13.309 3.099  25.723 4.150  1.071  1.404  C9  A1ITN 21 
A1ITN N1  N1  N 0 1 N N N N N N -12.128 0.618  19.568 -1.032 -3.137 -0.191 N1  A1ITN 22 
A1ITN N2  N2  N 0 1 Y N N N N N -12.268 3.178  23.442 2.659  -0.326 0.057  N2  A1ITN 23 
A1ITN N3  N3  N 0 1 N N N N N N -12.875 5.219  26.911 3.493  3.055  0.126  N3  A1ITN 24 
A1ITN N4  N4  N 0 1 Y N N N N N -11.021 3.364  22.895 1.488  0.436  -0.007 N4  A1ITN 25 
A1ITN N5  N5  N 0 1 Y N N N N N -14.267 1.896  22.894 3.045  -2.782 0.061  N5  A1ITN 26 
A1ITN N6  N6  N 0 1 Y N N N N N -14.035 0.625  20.859 1.129  -4.072 -0.063 N6  A1ITN 27 
A1ITN H16 H2  H 0 1 N N N N N N -6.393  2.615  21.369 -4.006 -0.666 1.146  H16 A1ITN 28 
A1ITN H17 H3  H 0 1 N N N N N N -7.101  1.785  17.096 -5.357 0.417  1.457  H17 A1ITN 29 
A1ITN H19 H4  H 0 1 N N N N N N -6.306  3.492  15.514 -7.547 1.701  -0.237 H19 A1ITN 30 
A1ITN H20 H5  H 0 1 N N N N N N -7.229  4.227  16.869 -7.760 1.024  1.395  H20 A1ITN 31 
A1ITN H18 H6  H 0 1 N N N N N N -5.435  4.323  16.848 -6.732 2.457  1.153  H18 A1ITN 32 
A1ITN H22 H7  H 0 1 N N N N N N -4.945  1.398  15.957 -6.792 -0.532 -1.065 H22 A1ITN 33 
A1ITN H21 H8  H 0 1 N N N N N N -4.092  2.202  17.318 -5.439 -1.367 -0.264 H21 A1ITN 34 
A1ITN H23 H9  H 0 1 N N N N N N -4.984  0.668  17.598 -7.005 -1.209 0.568  H23 A1ITN 35 
A1ITN H24 H10 H 0 1 N N N N N N -8.682  2.703  17.764 -2.955 2.295  -1.752 H24 A1ITN 36 
A1ITN H25 H11 H 0 1 N N N N N N -10.757 2.712  19.082 -0.600 1.605  -1.612 H25 A1ITN 37 
A1ITN H26 H12 H 0 1 N N N N N N -15.691 0.687  22.067 3.045  -4.846 0.045  H26 A1ITN 38 
A1ITN H3  H13 H 0 1 N N N N N N -11.540 4.111  25.158 4.736  -0.604 0.180  H3  A1ITN 39 
A1ITN H5  H14 H 0 1 N N N N N N -12.467 5.910  23.897 5.324  1.456  -1.043 H5  A1ITN 40 
A1ITN H4  H15 H 0 1 N N N N N N -14.092 5.145  23.892 4.166  0.492  -1.991 H4  A1ITN 41 
A1ITN H7  H16 H 0 1 N N N N N N -13.096 6.978  25.780 3.535  2.896  -1.968 H7  A1ITN 42 
A1ITN H6  H17 H 0 1 N N N N N N -14.576 5.972  25.931 2.305  1.895  -1.160 H6  A1ITN 43 
A1ITN H8  H18 H 0 1 N N N N N N -12.593 5.400  28.992 1.625  4.004  -0.019 H8  A1ITN 44 
A1ITN H9  H19 H 0 1 N N N N N N -12.578 6.948  28.080 2.817  4.839  1.005  H9  A1ITN 45 
A1ITN H10 H20 H 0 1 N N N N N N -14.129 6.088  28.365 2.978  4.885  -0.767 H10 A1ITN 46 
A1ITN H12 H21 H 0 1 N N N N N N -12.941 3.330  27.829 2.160  1.882  1.247  H12 A1ITN 47 
A1ITN H11 H22 H 0 1 N N N N N N -14.525 3.967  27.270 3.284  2.873  2.208  H11 A1ITN 48 
A1ITN H14 H23 H 0 1 N N N N N N -12.778 2.157  25.922 3.909  0.468  2.280  H14 A1ITN 49 
A1ITN H13 H24 H 0 1 N N N N N N -14.308 2.879  25.318 5.171  1.442  1.488  H13 A1ITN 50 
A1ITN H1  H25 H 0 1 N N N N N N -12.722 -0.001 19.053 -1.581 -2.369 -0.414 H1  A1ITN 51 
A1ITN H2  H26 H 0 1 N N N N N N -11.877 1.395  18.991 -1.446 -3.999 -0.031 H2  A1ITN 52 
A1ITN H15 H26 H 0 1 N N N N N N -8.466  2.630  22.687 -1.654 -1.372 1.286  H15 A1ITN 53 
# 
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 
A1ITN N1  C1  SING N N 1  
A1ITN C1  C2  DOUB Y N 2  
A1ITN C2  C3  SING Y N 3  
A1ITN C3  N2  SING Y N 4  
A1ITN N2  C4  SING N N 5  
A1ITN C4  C5  SING N N 6  
A1ITN C5  C6  SING N N 7  
A1ITN C6  N3  SING N N 8  
A1ITN N3  C7  SING N N 9  
A1ITN N3  C8  SING N N 10 
A1ITN C8  C9  SING N N 11 
A1ITN N2  N4  SING Y N 12 
A1ITN N4  C10 DOUB Y N 13 
A1ITN C10 C11 SING N N 14 
A1ITN C11 C12 DOUB Y N 15 
A1ITN C12 C13 SING Y N 16 
A1ITN C13 C14 DOUB Y N 17 
A1ITN C14 O1  SING N N 18 
A1ITN O1  C15 SING N N 19 
A1ITN C15 C16 SING N N 20 
A1ITN C15 C17 SING N N 21 
A1ITN C14 C18 SING Y N 22 
A1ITN C18 C19 DOUB Y N 23 
A1ITN C3  N5  DOUB Y N 24 
A1ITN N5  C20 SING Y N 25 
A1ITN C20 N6  DOUB Y N 26 
A1ITN C1  N6  SING Y N 27 
A1ITN C2  C10 SING Y N 28 
A1ITN C4  C9  SING N N 29 
A1ITN C11 C19 SING Y N 30 
A1ITN C13 H16 SING N N 31 
A1ITN C15 H17 SING N N 32 
A1ITN C16 H19 SING N N 33 
A1ITN C16 H20 SING N N 34 
A1ITN C16 H18 SING N N 35 
A1ITN C17 H22 SING N N 36 
A1ITN C17 H21 SING N N 37 
A1ITN C17 H23 SING N N 38 
A1ITN C18 H24 SING N N 39 
A1ITN C19 H25 SING N N 40 
A1ITN C20 H26 SING N N 41 
A1ITN C4  H3  SING N N 42 
A1ITN C5  H5  SING N N 43 
A1ITN C5  H4  SING N N 44 
A1ITN C6  H7  SING N N 45 
A1ITN C6  H6  SING N N 46 
A1ITN C7  H8  SING N N 47 
A1ITN C7  H9  SING N N 48 
A1ITN C7  H10 SING N N 49 
A1ITN C8  H12 SING N N 50 
A1ITN C8  H11 SING N N 51 
A1ITN C9  H14 SING N N 52 
A1ITN C9  H13 SING N N 53 
A1ITN N1  H1  SING N N 54 
A1ITN N1  H2  SING N N 55 
A1ITN C12 H15 SING N N 56 
# 
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 
A1ITN InChI            InChI                1.06  "InChI=1S/C20H26N6O/c1-13(2)27-16-6-4-14(5-7-16)18-17-19(21)22-12-23-20(17)26(24-18)15-8-10-25(3)11-9-15/h4-7,12-13,15H,8-11H2,1-3H3,(H2,21,22,23)" 
A1ITN InChIKey         InChI                1.06  VEHOUOASHQBMIK-UHFFFAOYSA-N                                                                                                                         
A1ITN SMILES_CANONICAL CACTVS               3.385 "CC(C)Oc1ccc(cc1)c2nn(C3CCN(C)CC3)c4ncnc(N)c24"                                                                                                     
A1ITN SMILES           CACTVS               3.385 "CC(C)Oc1ccc(cc1)c2nn(C3CCN(C)CC3)c4ncnc(N)c24"                                                                                                     
A1ITN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1)c2c3c(ncnc3n(n2)C4CCN(CC4)C)N"                                                                                                     
A1ITN SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1)c2c3c(ncnc3n(n2)C4CCN(CC4)C)N"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1ITN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-(1-methylpiperidin-4-yl)-3-(4-propan-2-yloxyphenyl)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 
A1ITN "Create component" 2024-11-07 PDBE 
A1ITN "Initial release"  2025-11-19 RCSB 
# 
