data_A1BIZ
# 
_chem_comp.id                                    A1BIZ 
_chem_comp.name                                  "4-{4-amino-1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(trifluoromethoxy)pyridin-2-yl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H25 F3 N8 O3" 
_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                        566.534 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIZ 
_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        9EJJ 
_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 
A1BIZ N3   N1  N 0 1 Y N N N N N -1.641 3.904   47.043 -6.196  -1.209 0.438  N3   A1BIZ 1  
A1BIZ C4   C1  C 0 1 Y N N N N N -1.330 5.220   46.906 -7.515  -1.260 0.451  C4   A1BIZ 2  
A1BIZ C5   C2  C 0 1 Y N N N N N -2.145 6.188   47.488 -8.270  -0.143 0.162  C5   A1BIZ 3  
A1BIZ C6   C3  C 0 1 Y N N N N N -3.254 5.815   48.191 -7.624  1.054  -0.146 C6   A1BIZ 4  
A1BIZ C13  C4  C 0 1 N N N N N N -4.223 1.507   48.460 -3.473  -1.181 0.553  C13  A1BIZ 5  
A1BIZ C17  C5  C 0 1 Y N N N N N -5.669 -2.069  48.464 0.075   -2.379 0.779  C17  A1BIZ 6  
A1BIZ C20  C6  C 0 1 Y N N N N N -3.185 -0.812  48.628 -1.309  -0.117 -0.065 C20  A1BIZ 7  
A1BIZ C21  C7  C 0 1 Y N N N N N -4.577 -4.370  48.634 2.243   -1.309 0.178  C21  A1BIZ 8  
A1BIZ C22  C8  C 0 1 Y N N N N N -5.095 -5.269  47.597 3.056   -2.405 -0.350 C22  A1BIZ 9  
A1BIZ C26  C9  C 0 1 Y N N N N N -5.677 -5.245  46.336 2.782   -3.669 -0.899 C26  A1BIZ 10 
A1BIZ C28  C10 C 0 1 Y N N N N N -5.784 -7.529  46.367 5.051   -4.002 -1.159 C28  A1BIZ 11 
A1BIZ C1   C11 C 0 1 Y N N N N N -3.563 4.489   48.328 -6.234  1.074  -0.149 C1   A1BIZ 12 
A1BIZ C14  C12 C 0 1 Y N N N N N -4.347 -0.030  48.502 -2.000  -1.215 0.454  C14  A1BIZ 13 
A1BIZ C16  C13 C 0 1 Y N N N N N -5.596 -0.673  48.419 -1.298  -2.349 0.870  C16  A1BIZ 14 
A1BIZ C18  C14 C 0 1 Y N N N N N -4.511 -2.824  48.584 0.766   -1.278 0.271  C18  A1BIZ 15 
A1BIZ C19  C15 C 0 1 Y N N N N N -3.275 -2.204  48.670 0.064   -0.147 -0.150 C19  A1BIZ 16 
A1BIZ C2   C16 C 0 1 Y N N N N N -2.744 3.520   47.739 -5.544  -0.092 0.151  C2   A1BIZ 17 
A1BIZ C23  C17 C 0 1 Y N N N N N -4.908 -6.563  48.153 4.397   -1.999 -0.236 C23  A1BIZ 18 
A1BIZ C30  C18 C 0 1 N N R N N N -4.008 -7.472  50.206 5.577   0.049  0.618  C30  A1BIZ 19 
A1BIZ C32  C19 C 0 1 N N N N N N -4.329 -7.069  51.648 5.627   0.349  2.118  C32  A1BIZ 20 
A1BIZ C33  C20 C 0 1 N N N N N N -3.967 -8.173  52.680 6.886   1.159  2.436  C33  A1BIZ 21 
A1BIZ C34  C21 C 0 1 N N N N N N -2.552 -8.768  52.462 6.837   2.490  1.679  C34  A1BIZ 22 
A1BIZ C36  C22 C 0 1 N N N N N N -2.519 -7.801  50.108 5.513   1.367  -0.160 C36  A1BIZ 23 
A1BIZ C37  C23 C 0 1 N N N N N N -1.472 -10.079 50.552 7.484   2.726  -0.671 C37  A1BIZ 24 
A1BIZ C38  C24 C 0 1 N N N N N N -1.093 -11.242 51.499 8.638   3.592  -0.236 C38  A1BIZ 25 
A1BIZ C40  C25 C 0 1 N N N N N N -0.897 -12.615 50.838 9.558   4.144  -1.327 C40  A1BIZ 26 
A1BIZ C41  C26 C 0 1 N N N N N N -2.163 -12.336 51.658 10.049  3.026  -0.405 C41  A1BIZ 27 
A1BIZ C9   C27 C 0 1 N N N N N N -5.037 7.354   47.898 -9.760  2.061  -0.408 C9   A1BIZ 28 
A1BIZ F10  F1  F 0 1 N N N N N N -4.420 7.981   46.849 -10.174 1.673  0.871  F10  A1BIZ 29 
A1BIZ F11  F2  F 0 1 N N N N N N -5.799 8.267   48.573 -10.171 1.103  -1.341 F11  A1BIZ 30 
A1BIZ F12  F3  F 0 1 N N N N N N -5.844 6.357   47.421 -10.332 3.298  -0.727 F12  A1BIZ 31 
A1BIZ N24  N2  N 0 1 Y N N N N N -4.361 -6.372  49.308 4.388   -0.753 0.319  N24  A1BIZ 32 
A1BIZ N25  N3  N 0 1 Y N N N N N -4.144 -5.124  49.642 3.067   -0.361 0.559  N25  A1BIZ 33 
A1BIZ N27  N4  N 0 1 Y N N N N N -6.016 -6.376  45.732 3.805   -4.425 -1.286 N27  A1BIZ 34 
A1BIZ N29  N5  N 0 1 Y N N N N N -5.234 -7.720  47.578 5.354   -2.828 -0.651 N29  A1BIZ 35 
A1BIZ N31  N6  N 0 1 N N N N N N -5.916 -3.967  45.669 1.481   -4.116 -1.034 N31  A1BIZ 36 
A1BIZ N35  N7  N 0 1 N N N N N N -2.178 -8.876  51.047 6.642   2.213  0.249  N35  A1BIZ 37 
A1BIZ N8   N8  N 0 1 N N N N N N -3.015 2.078   47.848 -4.150  -0.088 0.152  N8   A1BIZ 38 
A1BIZ O15  O1  O 0 1 N N N N N N -5.085 2.180   48.923 -4.075  -2.141 0.995  O15  A1BIZ 39 
A1BIZ O39  O2  O 0 1 N N N N N N -1.183 -10.159 49.404 7.313   2.490  -1.848 O39  A1BIZ 40 
A1BIZ O7   O3  O 0 1 N N N N N N -4.071 6.809   48.773 -8.336  2.173  -0.435 O7   A1BIZ 41 
A1BIZ H4   H1  H 0 1 N N N N N N -0.454 5.514   46.348 -8.009  -2.190 0.689  H4   A1BIZ 42 
A1BIZ H5   H2  H 0 1 N N N N N N -1.899 7.234   47.383 -9.348  -0.194 0.174  H5   A1BIZ 43 
A1BIZ H17  H3  H 0 1 N N N N N N -6.629 -2.560  48.405 0.619   -3.254 1.104  H17  A1BIZ 44 
A1BIZ H20  H4  H 0 1 N N N N N N -2.219 -0.333  48.693 -1.851  0.760  -0.386 H20  A1BIZ 45 
A1BIZ H28  H5  H 0 1 N N N N N N -6.077 -8.424  45.838 5.852   -4.648 -1.485 H28  A1BIZ 46 
A1BIZ H1   H6  H 0 1 N N N N N N -4.437 4.192   48.889 -5.700  1.982  -0.383 H1   A1BIZ 47 
A1BIZ H16  H7  H 0 1 N N N N N N -6.499 -0.088  48.321 -1.832  -3.202 1.263  H16  A1BIZ 48 
A1BIZ H19  H8  H 0 1 N N N N N N -2.379 -2.799  48.770 0.599   0.705  -0.543 H19  A1BIZ 49 
A1BIZ H30  H9  H 0 1 N N N N N N -4.591 -8.368  49.947 6.471   -0.502 0.327  H30  A1BIZ 50 
A1BIZ H32A H10 H 0 0 N N N N N N -3.761 -6.160  51.893 4.745   0.922  2.404  H32A A1BIZ 51 
A1BIZ H32B H11 H 0 0 N N N N N N -5.406 -6.859  51.722 5.648   -0.588 2.675  H32B A1BIZ 52 
A1BIZ H33B H12 H 0 0 N N N N N N -4.012 -7.737  53.689 6.933   1.352  3.508  H33B A1BIZ 53 
A1BIZ H33A H13 H 0 0 N N N N N N -4.705 -8.985  52.598 7.768   0.598  2.128  H33A A1BIZ 54 
A1BIZ H34B H14 H 0 0 N N N N N N -1.820 -8.121  52.968 6.007   3.092  2.050  H34B A1BIZ 55 
A1BIZ H34A H15 H 0 0 N N N N N N -2.524 -9.773  52.908 7.774   3.027  1.823  H34A A1BIZ 56 
A1BIZ H36A H16 H 0 0 N N N N N N -2.284 -8.125  49.083 5.576   1.164  -1.229 H36A A1BIZ 57 
A1BIZ H36B H17 H 0 0 N N N N N N -1.931 -6.904  50.353 4.574   1.876  0.060  H36B A1BIZ 58 
A1BIZ H38  H18 H 0 1 N N N N N N -0.473 -11.003 52.375 8.450   4.225  0.632  H38  A1BIZ 59 
A1BIZ H40A H19 H 0 0 N N N N N N -0.961 -12.713 49.744 9.328   3.881  -2.359 H40A A1BIZ 60 
A1BIZ H40B H20 H 0 0 N N N N N N -0.134 -13.307 51.224 9.975   5.140  -1.177 H40B A1BIZ 61 
A1BIZ H41A H21 H 0 0 N N N N N N -2.307 -12.827 52.632 10.790  3.287  0.351  H41A A1BIZ 62 
A1BIZ H41B H22 H 0 0 N N N N N N -3.134 -12.233 51.152 10.143  2.027  -0.831 H41B A1BIZ 63 
A1BIZ H31B H23 H 0 0 N N N N N N -6.336 -4.130  44.776 0.741   -3.513 -0.863 H31B A1BIZ 64 
A1BIZ H31A H24 H 0 0 N N N N N N -6.528 -3.408  46.229 1.309   -5.033 -1.298 H31A A1BIZ 65 
A1BIZ H8   H25 H 0 1 N N N N N N -2.333 1.445   47.482 -3.668  0.703  -0.137 H8   A1BIZ 66 
# 
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 
A1BIZ C1  C2   DOUB Y N 1  
A1BIZ C1  C6   SING Y N 2  
A1BIZ C2  N3   SING Y N 3  
A1BIZ C2  N8   SING N N 4  
A1BIZ N3  C4   DOUB Y N 5  
A1BIZ C4  C5   SING Y N 6  
A1BIZ C5  C6   DOUB Y N 7  
A1BIZ C6  O7   SING N N 8  
A1BIZ O7  C9   SING N N 9  
A1BIZ N8  C13  SING N N 10 
A1BIZ C9  F10  SING N N 11 
A1BIZ C9  F11  SING N N 12 
A1BIZ C9  F12  SING N N 13 
A1BIZ C13 C14  SING N N 14 
A1BIZ C13 O15  DOUB N N 15 
A1BIZ C14 C16  DOUB Y N 16 
A1BIZ C14 C20  SING Y N 17 
A1BIZ C16 C17  SING Y N 18 
A1BIZ C17 C18  DOUB Y N 19 
A1BIZ C18 C19  SING Y N 20 
A1BIZ C18 C21  SING N N 21 
A1BIZ C19 C20  DOUB Y N 22 
A1BIZ C21 C22  SING Y N 23 
A1BIZ C21 N25  DOUB Y N 24 
A1BIZ C22 C23  DOUB Y N 25 
A1BIZ C22 C26  SING Y N 26 
A1BIZ C23 N24  SING Y N 27 
A1BIZ C23 N29  SING Y N 28 
A1BIZ N24 N25  SING Y N 29 
A1BIZ N24 C30  SING N N 30 
A1BIZ C26 N27  DOUB Y N 31 
A1BIZ C26 N31  SING N N 32 
A1BIZ N27 C28  SING Y N 33 
A1BIZ C28 N29  DOUB Y N 34 
A1BIZ C30 C32  SING N N 35 
A1BIZ C30 C36  SING N N 36 
A1BIZ C32 C33  SING N N 37 
A1BIZ C33 C34  SING N N 38 
A1BIZ C34 N35  SING N N 39 
A1BIZ N35 C36  SING N N 40 
A1BIZ N35 C37  SING N N 41 
A1BIZ C37 C38  SING N N 42 
A1BIZ C37 O39  DOUB N N 43 
A1BIZ C38 C40  SING N N 44 
A1BIZ C38 C41  SING N N 45 
A1BIZ C40 C41  SING N N 46 
A1BIZ C4  H4   SING N N 47 
A1BIZ C5  H5   SING N N 48 
A1BIZ C17 H17  SING N N 49 
A1BIZ C20 H20  SING N N 50 
A1BIZ C28 H28  SING N N 51 
A1BIZ C1  H1   SING N N 52 
A1BIZ C16 H16  SING N N 53 
A1BIZ C19 H19  SING N N 54 
A1BIZ C30 H30  SING N N 55 
A1BIZ C32 H32A SING N N 56 
A1BIZ C32 H32B SING N N 57 
A1BIZ C33 H33B SING N N 58 
A1BIZ C33 H33A SING N N 59 
A1BIZ C34 H34B SING N N 60 
A1BIZ C34 H34A SING N N 61 
A1BIZ C36 H36A SING N N 62 
A1BIZ C36 H36B SING N N 63 
A1BIZ C38 H38  SING N N 64 
A1BIZ C40 H40A SING N N 65 
A1BIZ C40 H40B SING N N 66 
A1BIZ C41 H41A SING N N 67 
A1BIZ C41 H41B SING N N 68 
A1BIZ N31 H31B SING N N 69 
A1BIZ N31 H31A SING N N 70 
A1BIZ N8  H8   SING N N 71 
# 
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 
A1BIZ SMILES           ACDLabs              14.52   "FC(F)(F)Oc1cc(ncc1)NC(=O)c1ccc(cc1)c1nn(c2ncnc(N)c21)C1CCCN(C1)C(=O)C1CC1"                                                                                                                                                              
A1BIZ InChI            InChI                1.06    "InChI=1S/C27H25F3N8O3/c28-27(29,30)41-19-9-10-32-20(12-19)35-25(39)16-5-3-15(4-6-16)22-21-23(31)33-14-34-24(21)38(36-22)18-2-1-11-37(13-18)26(40)17-7-8-17/h3-6,9-10,12,14,17-18H,1-2,7-8,11,13H2,(H2,31,33,34)(H,32,35,39)/t18-/m1/s1" 
A1BIZ InChIKey         InChI                1.06    ORAYHFYENUQKFI-GOSISDBHSA-N                                                                                                                                                                                                              
A1BIZ SMILES_CANONICAL CACTVS               3.385   "Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(OC(F)(F)F)ccn4)c12)[C@@H]5CCCN(C5)C(=O)C6CC6"                                                                                                                                                         
A1BIZ SMILES           CACTVS               3.385   "Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(OC(F)(F)F)ccn4)c12)[CH]5CCCN(C5)C(=O)C6CC6"                                                                                                                                                           
A1BIZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2c3c(ncnc3n(n2)[C@@H]4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)OC(F)(F)F"                                                                                                                                                         
A1BIZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2c3c(ncnc3n(n2)C4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)OC(F)(F)F"                                                                                                                                                              
# 
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 
A1BIZ "SYSTEMATIC NAME" ACDLabs              14.52   "4-{4-amino-1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(trifluoromethoxy)pyridin-2-yl]benzamide"   
A1BIZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[4-azanyl-1-[(3~{R})-1-cyclopropylcarbonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-~{N}-[4-(trifluoromethyloxy)pyridin-2-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BIZ "Create component" 2024-12-02 RCSB 
A1BIZ "Initial release"  2025-08-13 RCSB 
# 
