data_A1BI0
# 
_chem_comp.id                                    A1BI0 
_chem_comp.name                                  "4-{4-amino-1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(4-cyclopropylpyridin-2-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H30 N8 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                        522.601 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BI0 
_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        9EJR 
_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 
A1BI0 N3   N1  N 0 1 Y N N N N N -1.577 13.802 8.481  -7.080  -0.507 0.676  N3   A1BI0 1  
A1BI0 C4   C1  C 0 1 Y N N N N N -2.899 13.485 8.552  -8.397  -0.451 0.691  C4   A1BI0 2  
A1BI0 C5   C2  C 0 1 Y N N N N N -3.860 14.495 8.497  -9.063  0.681  0.261  C5   A1BI0 3  
A1BI0 C6   C3  C 0 1 Y N N N N N -3.473 15.796 8.374  -8.330  1.769  -0.191 C6   A1BI0 4  
A1BI0 C7   C4  C 0 1 N N N N N N -4.547 16.903 8.314  -9.022  3.020  -0.667 C7   A1BI0 5  
A1BI0 C10  C5  C 0 1 Y N N N N N 2.356  16.784 7.806  -2.902  -0.903 0.478  C10  A1BI0 6  
A1BI0 C13  C6  C 0 1 Y N N N N N 4.410  18.015 8.227  -0.925  -2.247 0.716  C13  A1BI0 7  
A1BI0 C15  C7  C 0 1 Y N N N N N 4.519  15.800 7.301  -0.758  0.039  -0.057 C15  A1BI0 8  
A1BI0 C17  C8  C 0 1 Y N N N N N 6.701  17.025 7.720  1.321   -1.315 0.174  C17  A1BI0 9  
A1BI0 C22  C9  C 0 1 Y N N N N N 7.526  17.569 10.215 1.668   -3.668 -0.994 C22  A1BI0 10 
A1BI0 C24  C10 C 0 1 Y N N N N N 9.808  17.688 10.258 3.902   -4.159 -1.299 C24  A1BI0 11 
A1BI0 C26  C11 C 0 1 N N R N N N 9.839  16.840 6.094  4.752   -0.226 0.613  C26  A1BI0 12 
A1BI0 C28  C12 C 0 1 N N N N N N 9.405  17.357 4.717  4.843   0.014  2.122  C28  A1BI0 13 
A1BI0 C1   C13 C 0 1 Y N N N N N -2.147 16.112 8.304  -6.949  1.680  -0.195 C1   A1BI0 14 
A1BI0 C12  C14 C 0 1 Y N N N N N 3.013  17.943 8.257  -2.291  -2.115 0.814  C12  A1BI0 15 
A1BI0 C14  C15 C 0 1 Y N N N N N 5.153  16.948 7.751  -0.149  -1.171 0.279  C14  A1BI0 16 
A1BI0 C16  C16 C 0 1 Y N N N N N 3.126  15.713 7.326  -2.124  0.173  0.041  C16  A1BI0 17 
A1BI0 C18  C17 C 0 1 Y N N N N N 7.584  17.293 8.858  2.042   -2.449 -0.404 C18  A1BI0 18 
A1BI0 C19  C18 C 0 1 Y N N N N N 8.888  17.242 8.297  3.412   -2.148 -0.295 C19  A1BI0 19 
A1BI0 C2   C19 C 0 1 Y N N N N N -1.187 15.099 8.358  -6.346  0.510  0.252  C2   A1BI0 20 
A1BI0 C29  C20 C 0 1 N N N N N N 10.432 17.096 3.571  6.162   0.716  2.450  C29  A1BI0 21 
A1BI0 C30  C21 C 0 1 N N N N N N 10.925 15.626 3.558  6.204   2.074  1.741  C30  A1BI0 22 
A1BI0 C32  C22 C 0 1 N N N N N N 10.250 15.374 5.976  4.778   1.120  -0.117 C32  A1BI0 23 
A1BI0 C33  C23 C 0 1 N N N N N N 12.567 14.611 5.235  6.840   2.345  -0.608 C33  A1BI0 24 
A1BI0 C34  C24 C 0 1 N N N N N N 13.631 14.420 4.132  8.061   3.107  -0.159 C34  A1BI0 25 
A1BI0 C36  C25 C 0 1 N N N N N N 14.799 15.418 4.166  9.006   3.628  -1.243 C36  A1BI0 26 
A1BI0 C37  C26 C 0 1 N N N N N N 15.017 13.960 4.601  8.115   4.603  -0.473 C37  A1BI0 27 
A1BI0 C38  C27 C 0 1 N N N N N N -5.852 16.974 7.473  -9.981  2.890  -1.852 C38  A1BI0 28 
A1BI0 C39  C28 C 0 1 N N N N N N -5.954 17.018 8.966  -10.533 3.120  -0.444 C39  A1BI0 29 
A1BI0 C9   C29 C 0 1 N N N N N N 0.817  16.660 7.825  -4.368  -0.762 0.578  C9   A1BI0 30 
A1BI0 N20  N2  N 0 1 Y N N N N N 8.724  16.977 7.041  3.503   -0.926 0.304  N20  A1BI0 31 
A1BI0 N21  N3  N 0 1 Y N N N N N 7.477  16.840 6.652  2.218   -0.445 0.577  N21  A1BI0 32 
A1BI0 N23  N4  N 0 1 Y N N N N N 8.640  17.765 10.909 2.626   -4.482 -1.422 N23  A1BI0 33 
A1BI0 N25  N5  N 0 1 Y N N N N N 10.028 17.431 8.957  4.299   -3.030 -0.754 N25  A1BI0 34 
A1BI0 N27  N6  N 0 1 N N N N N N 6.230  17.644 10.884 0.336   -4.011 -1.125 N27  A1BI0 35 
A1BI0 N31  N7  N 0 1 N N N N N N 11.250 15.203 4.920  5.973   1.864  0.305  N31  A1BI0 36 
A1BI0 N8   N8  N 0 1 N N N N N N 0.253  15.383 8.286  -4.957  0.406  0.253  N8   A1BI0 37 
A1BI0 O11  O1  O 0 1 N N N N N N 0.139  17.570 7.474  -5.045  -1.700 0.953  O11  A1BI0 38 
A1BI0 O35  O2  O 0 1 N N N N N N 12.812 14.278 6.349  6.638   2.166  -1.790 O35  A1BI0 39 
A1BI0 H4   H1  H 0 1 N N N N N N -3.203 12.453 8.651  -8.964  -1.300 1.044  H4   A1BI0 40 
A1BI0 H5   H2  H 0 1 N N N N N N -4.909 14.246 8.552  -10.142 0.718  0.277  H5   A1BI0 41 
A1BI0 H7   H3  H 0 1 N N N N N N -4.060 17.889 8.318  -8.440  3.938  -0.590 H7   A1BI0 42 
A1BI0 H13  H4  H 0 1 N N N N N N 4.911  18.906 8.576  -0.453  -3.183 0.976  H13  A1BI0 43 
A1BI0 H15  H5  H 0 1 N N N N N N 5.104  14.971 6.930  -0.157  0.870  -0.394 H15  A1BI0 44 
A1BI0 H24  H6  H 0 1 N N N N N N 10.690 17.855 10.858 4.648   -4.851 -1.661 H24  A1BI0 45 
A1BI0 H26  H7  H 0 1 N N N N N N 10.700 17.428 6.443  5.599   -0.832 0.290  H26  A1BI0 46 
A1BI0 H28A H8  H 0 0 N N N N N N 8.459  16.865 4.448  4.009   0.641  2.441  H28A A1BI0 47 
A1BI0 H28B H9  H 0 0 N N N N N N 9.245  18.443 4.793  4.800   -0.941 2.645  H28B A1BI0 48 
A1BI0 H1   H10 H 0 1 N N N N N N -1.841 17.143 8.207  -6.348  2.508  -0.541 H1   A1BI0 49 
A1BI0 H12  H11 H 0 1 N N N N N N 2.438  18.779 8.627  -2.892  -2.947 1.152  H12  A1BI0 50 
A1BI0 H16  H12 H 0 1 N N N N N N 2.638  14.816 6.974  -2.595  1.109  -0.219 H16  A1BI0 51 
A1BI0 H29A H13 H 0 0 N N N N N N 9.952  17.318 2.606  6.237   0.867  3.527  H29A A1BI0 52 
A1BI0 H29B H14 H 0 0 N N N N N N 11.298 17.760 3.712  6.996   0.102  2.109  H29B A1BI0 53 
A1BI0 H30B H15 H 0 0 N N N N N N 10.133 14.978 3.153  5.427   2.722  2.146  H30B A1BI0 54 
A1BI0 H30A H16 H 0 0 N N N N N N 11.822 15.547 2.927  7.181   2.534  1.890  H30A A1BI0 55 
A1BI0 H32B H17 H 0 0 N N N N N N 10.675 15.039 6.934  4.814   0.952  -1.193 H32B A1BI0 56 
A1BI0 H32A H18 H 0 0 N N N N N N 9.364  14.768 5.736  3.883   1.690  0.135  H32A A1BI0 57 
A1BI0 H34  H19 H 0 1 N N N N N N 13.284 14.074 3.147  8.505   2.772  0.778  H34  A1BI0 58 
A1BI0 H36A H20 H 0 0 N N N N N N 15.238 15.783 3.226  10.073  3.636  -1.019 H36A A1BI0 59 
A1BI0 H36B H21 H 0 0 N N N N N N 14.813 16.224 4.915  8.745   3.420  -2.281 H36B A1BI0 60 
A1BI0 H37A H22 H 0 0 N N N N N N 15.188 13.722 5.661  7.267   5.037  -1.003 H37A A1BI0 61 
A1BI0 H37B H23 H 0 0 N N N N N N 15.613 13.282 3.973  8.595   5.254  0.258  H37B A1BI0 62 
A1BI0 H38B H24 H 0 0 N N N N N N -6.074 17.876 6.883  -10.029 3.722  -2.555 H38B A1BI0 63 
A1BI0 H38A H25 H 0 0 N N N N N N -6.200 16.084 6.927  -10.111 1.899  -2.288 H38A A1BI0 64 
A1BI0 H39B H26 H 0 0 N N N N N N -6.376 16.160 9.511  -11.025 2.281  0.047  H39B A1BI0 65 
A1BI0 H39A H27 H 0 0 N N N N N N -6.250 17.952 9.466  -10.944 4.104  -0.220 H39A A1BI0 66 
A1BI0 H27B H28 H 0 0 N N N N N N 6.366  17.849 11.853 0.090   -4.915 -1.377 H27B A1BI0 67 
A1BI0 H27A H29 H 0 0 N N N N N N 5.680  18.366 10.464 -0.354  -3.348 -0.965 H27A A1BI0 68 
A1BI0 H8   H30 H 0 1 N N N N N N 0.888  14.664 8.568  -4.413  1.175  0.020  H8   A1BI0 69 
# 
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 
A1BI0 C1  C2   DOUB Y N 1  
A1BI0 C1  C6   SING Y N 2  
A1BI0 C2  N3   SING Y N 3  
A1BI0 C2  N8   SING N N 4  
A1BI0 N3  C4   DOUB Y N 5  
A1BI0 C4  C5   SING Y N 6  
A1BI0 C5  C6   DOUB Y N 7  
A1BI0 C6  C7   SING N N 8  
A1BI0 C7  C38  SING N N 9  
A1BI0 C7  C39  SING N N 10 
A1BI0 N8  C9   SING N N 11 
A1BI0 C9  C10  SING N N 12 
A1BI0 C9  O11  DOUB N N 13 
A1BI0 C10 C12  DOUB Y N 14 
A1BI0 C10 C16  SING Y N 15 
A1BI0 C12 C13  SING Y N 16 
A1BI0 C13 C14  DOUB Y N 17 
A1BI0 C14 C15  SING Y N 18 
A1BI0 C14 C17  SING N N 19 
A1BI0 C15 C16  DOUB Y N 20 
A1BI0 C17 C18  SING Y N 21 
A1BI0 C17 N21  DOUB Y N 22 
A1BI0 C18 C19  DOUB Y N 23 
A1BI0 C18 C22  SING Y N 24 
A1BI0 C19 N20  SING Y N 25 
A1BI0 C19 N25  SING Y N 26 
A1BI0 N20 N21  SING Y N 27 
A1BI0 N20 C26  SING N N 28 
A1BI0 C22 N23  DOUB Y N 29 
A1BI0 C22 N27  SING N N 30 
A1BI0 N23 C24  SING Y N 31 
A1BI0 C24 N25  DOUB Y N 32 
A1BI0 C26 C28  SING N N 33 
A1BI0 C26 C32  SING N N 34 
A1BI0 C28 C29  SING N N 35 
A1BI0 C29 C30  SING N N 36 
A1BI0 C30 N31  SING N N 37 
A1BI0 N31 C32  SING N N 38 
A1BI0 N31 C33  SING N N 39 
A1BI0 C33 C34  SING N N 40 
A1BI0 C33 O35  DOUB N N 41 
A1BI0 C34 C36  SING N N 42 
A1BI0 C34 C37  SING N N 43 
A1BI0 C36 C37  SING N N 44 
A1BI0 C38 C39  SING N N 45 
A1BI0 C4  H4   SING N N 46 
A1BI0 C5  H5   SING N N 47 
A1BI0 C7  H7   SING N N 48 
A1BI0 C13 H13  SING N N 49 
A1BI0 C15 H15  SING N N 50 
A1BI0 C24 H24  SING N N 51 
A1BI0 C26 H26  SING N N 52 
A1BI0 C28 H28A SING N N 53 
A1BI0 C28 H28B SING N N 54 
A1BI0 C1  H1   SING N N 55 
A1BI0 C12 H12  SING N N 56 
A1BI0 C16 H16  SING N N 57 
A1BI0 C29 H29A SING N N 58 
A1BI0 C29 H29B SING N N 59 
A1BI0 C30 H30B SING N N 60 
A1BI0 C30 H30A SING N N 61 
A1BI0 C32 H32B SING N N 62 
A1BI0 C32 H32A SING N N 63 
A1BI0 C34 H34  SING N N 64 
A1BI0 C36 H36A SING N N 65 
A1BI0 C36 H36B SING N N 66 
A1BI0 C37 H37A SING N N 67 
A1BI0 C37 H37B SING N N 68 
A1BI0 C38 H38B SING N N 69 
A1BI0 C38 H38A SING N N 70 
A1BI0 C39 H39B SING N N 71 
A1BI0 C39 H39A SING N N 72 
A1BI0 N27 H27B SING N N 73 
A1BI0 N27 H27A SING N N 74 
A1BI0 N8  H8   SING N N 75 
# 
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 
A1BI0 SMILES           ACDLabs              14.52   "O=C(Nc1cc(ccn1)C1CC1)c1ccc(cc1)c1nn(c2ncnc(N)c21)C1CCCN(C1)C(=O)C1CC1"                                                                                                                                                                  
A1BI0 InChI            InChI                1.06    "InChI=1S/C29H30N8O2/c30-26-24-25(18-5-7-19(8-6-18)28(38)34-23-14-21(11-12-31-23)17-3-4-17)35-37(27(24)33-16-32-26)22-2-1-13-36(15-22)29(39)20-9-10-20/h5-8,11-12,14,16-17,20,22H,1-4,9-10,13,15H2,(H2,30,32,33)(H,31,34,38)/t22-/m1/s1" 
A1BI0 InChIKey         InChI                1.06    CTJGTZNFLORRFT-JOCHJYFZSA-N                                                                                                                                                                                                              
A1BI0 SMILES_CANONICAL CACTVS               3.385   "Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C5CC5)c12)[C@@H]6CCCN(C6)C(=O)C7CC7"                                                                                                                                                             
A1BI0 SMILES           CACTVS               3.385   "Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C5CC5)c12)[CH]6CCCN(C6)C(=O)C7CC7"                                                                                                                                                               
A1BI0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2c3c(ncnc3n(n2)[C@@H]4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)C7CC7"                                                                                                                                                             
A1BI0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2c3c(ncnc3n(n2)C4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)C7CC7"                                                                                                                                                                  
# 
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 
A1BI0 "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-cyclopropylpyridin-2-yl)benzamide" 
A1BI0 "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-cyclopropylpyridin-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 
A1BI0 "Create component" 2024-12-02 RCSB 
A1BI0 "Initial release"  2025-08-13 RCSB 
# 
