data_A1I5Z
# 
_chem_comp.id                                    A1I5Z 
_chem_comp.name                                  "6-azanyl-1-[2-(azetidin-3-yl)ethyl]-2-cycloheptyl-4-ethoxy-pyrazolo[3,4-d]pyrimidin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H30 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-12 
_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                        374.481 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I5Z 
_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        9QC4 
_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 
A1I5Z C1  C1  C 0 1 N N N N N N 15.794 -1.465 25.626 6.398  1.786  -0.853 C1  A1I5Z 1  
A1I5Z C2  C2  C 0 1 N N N N N N 16.183 -2.854 25.246 5.561  0.561  -0.479 C2  A1I5Z 2  
A1I5Z O1  O1  O 0 1 N N N N N N 15.131 -3.349 24.412 4.185  0.934  -0.384 O1  A1I5Z 3  
A1I5Z C3  C3  C 0 1 Y N N N N N 15.302 -4.525 23.810 3.305  -0.040 -0.059 C3  A1I5Z 4  
A1I5Z N1  N1  N 0 1 Y N N N N N 16.292 -5.337 24.142 3.719  -1.285 0.158  N1  A1I5Z 5  
A1I5Z C4  C4  C 0 1 Y N N N N N 16.389 -6.529 23.485 2.860  -2.243 0.477  C4  A1I5Z 6  
A1I5Z N2  N2  N 0 1 N N N N N N 17.413 -7.327 23.835 3.338  -3.519 0.692  N2  A1I5Z 7  
A1I5Z N3  N3  N 0 1 Y N N N N N 15.568 -6.970 22.509 1.558  -2.021 0.597  N3  A1I5Z 8  
A1I5Z C5  C5  C 0 1 Y N N N N N 14.563 -6.132 22.222 1.058  -0.809 0.398  C5  A1I5Z 9  
A1I5Z N4  N4  N 0 1 N N N N N N 13.564 -6.337 21.315 -0.211 -0.281 0.447  N4  A1I5Z 10 
A1I5Z C6  C6  C 0 1 N N N N N N 13.303 -7.440 20.384 -1.427 -1.031 0.769  C6  A1I5Z 11 
A1I5Z C7  C7  C 0 1 N N N N N N 13.212 -6.936 18.939 -1.936 -1.739 -0.488 C7  A1I5Z 12 
A1I5Z C8  C8  C 0 1 N N N N N N 13.589 -7.870 17.804 -3.207 -2.523 -0.153 C8  A1I5Z 13 
A1I5Z C9  C9  C 0 1 N N N N N N 12.467 -8.138 16.716 -3.873 -3.177 -1.377 C9  A1I5Z 14 
A1I5Z N5  N5  N 0 1 N N N N N N 13.511 -7.717 15.771 -4.078 -4.359 -0.511 N5  A1I5Z 15 
A1I5Z C10 C10 C 0 1 N N N N N N 14.531 -7.232 16.712 -2.938 -3.956 0.342  C10 A1I5Z 16 
A1I5Z N6  N6  N 0 1 N N N N N N 12.737 -5.197 21.337 -0.161 1.084  0.145  N6  A1I5Z 17 
A1I5Z C11 C11 C 0 1 N N N N N N 11.507 -5.147 20.553 -1.317 1.984  0.099  C11 A1I5Z 18 
A1I5Z C12 C12 C 0 1 N N N N N N 11.476 -4.014 19.558 -1.929 2.113  1.509  C12 A1I5Z 19 
A1I5Z C13 C13 C 0 1 N N N N N N 10.101 -3.692 19.016 -2.759 3.301  1.647  C13 A1I5Z 20 
A1I5Z C14 C14 C 0 1 N N N N N N 9.180  -4.869 18.761 -3.968 3.287  0.690  C14 A1I5Z 21 
A1I5Z C15 C15 C 0 1 N N N N N N 8.335  -5.275 19.940 -3.502 3.714  -0.676 C15 A1I5Z 22 
A1I5Z C16 C16 C 0 1 N N N N N N 9.118  -5.924 21.061 -3.140 2.517  -1.576 C16 A1I5Z 23 
A1I5Z C17 C17 C 0 1 N N N N N N 10.322 -5.128 21.513 -2.361 1.419  -0.826 C17 A1I5Z 24 
A1I5Z C18 C18 C 0 1 N N N N N N 13.199 -4.290 22.272 1.117  1.442  -0.099 C18 A1I5Z 25 
A1I5Z O2  O2  O 0 1 N N N N N N 12.661 -3.218 22.535 1.513  2.555  -0.391 O2  A1I5Z 26 
A1I5Z C19 C19 C 0 1 Y N N N N N 14.366 -4.883 22.834 1.938  0.240  0.062  C19 A1I5Z 27 
A1I5Z H3  H1  H 0 1 N N N N N N 16.571 -1.030 26.272 7.447  1.501  -0.926 H3  A1I5Z 28 
A1I5Z H2  H2  H 0 1 N N N N N N 15.687 -0.853 24.718 6.060  2.178  -1.813 H2  A1I5Z 29 
A1I5Z H1  H3  H 0 1 N N N N N N 14.837 -1.488 26.168 6.282  2.552  -0.087 H1  A1I5Z 30 
A1I5Z H5  H4  H 0 1 N N N N N N 17.135 -2.846 24.695 5.677  -0.206 -1.246 H5  A1I5Z 31 
A1I5Z H4  H5  H 0 1 N N N N N N 16.285 -3.481 26.144 5.899  0.169  0.480  H4  A1I5Z 32 
A1I5Z H7  H6  H 0 1 N N N N N N 17.951 -6.884 24.552 4.287  -3.702 0.610  H7  A1I5Z 33 
A1I5Z H6  H7  H 0 1 N N N N N N 17.056 -8.197 24.175 2.726  -4.234 0.927  H6  A1I5Z 34 
A1I5Z H8  H8  H 0 1 N N N N N N 14.120 -8.173 20.458 -1.204 -1.772 1.538  H8  A1I5Z 35 
A1I5Z H9  H9  H 0 1 N N N N N N 12.353 -7.922 20.656 -2.191 -0.346 1.135  H9  A1I5Z 36 
A1I5Z H11 H10 H 0 1 N N N N N N 12.169 -6.630 18.770 -2.159 -0.999 -1.257 H11 A1I5Z 37 
A1I5Z H10 H11 H 0 1 N N N N N N 13.869 -6.057 18.863 -1.172 -2.425 -0.854 H10 A1I5Z 38 
A1I5Z H12 H12 H 0 1 N N N N N N 14.006 -8.817 18.177 -3.898 -1.963 0.476  H12 A1I5Z 39 
A1I5Z H13 H13 H 0 1 N N N N N N 12.138 -9.184 16.623 -4.799 -2.691 -1.684 H13 A1I5Z 40 
A1I5Z H14 H14 H 0 1 N N N N N N 11.587 -7.481 16.772 -3.189 -3.354 -2.207 H14 A1I5Z 41 
A1I5Z H15 H15 H 0 1 N N N N N N 13.846 -8.484 15.224 -4.949 -4.290 -0.006 H15 A1I5Z 42 
A1I5Z H16 H17 H 0 1 N N N N N N 15.523 -7.697 16.614 -1.980 -4.361 0.015  H16 A1I5Z 43 
A1I5Z H17 H18 H 0 1 N N N N N N 14.642 -6.139 16.765 -3.117 -4.093 1.408  H17 A1I5Z 44 
A1I5Z H18 H19 H 0 1 N N N N N N 11.438 -6.083 19.979 -1.002 2.966  -0.255 H18 A1I5Z 45 
A1I5Z H19 H20 H 0 1 N N N N N N 11.871 -3.113 20.051 -2.537 1.232  1.712  H19 A1I5Z 46 
A1I5Z H20 H21 H 0 1 N N N N N N 12.125 -4.283 18.711 -1.122 2.159  2.241  H20 A1I5Z 47 
A1I5Z H21 H22 H 0 1 N N N N N N 9.604  -3.029 19.740 -3.121 3.361  2.673  H21 A1I5Z 48 
A1I5Z H22 H23 H 0 1 N N N N N N 10.234 -3.160 18.063 -2.152 4.181  1.437  H22 A1I5Z 49 
A1I5Z H24 H24 H 0 1 N N N N N N 8.507  -4.604 17.932 -4.382 2.280  0.637  H24 A1I5Z 50 
A1I5Z H23 H25 H 0 1 N N N N N N 9.798  -5.731 18.470 -4.728 3.980  1.051  H23 A1I5Z 51 
A1I5Z H25 H26 H 0 1 N N N N N N 7.841  -4.376 20.338 -4.294 4.289  -1.155 H25 A1I5Z 52 
A1I5Z H26 H27 H 0 1 N N N N N N 7.574  -5.988 19.591 -2.624 4.351  -0.566 H26 A1I5Z 53 
A1I5Z H27 H28 H 0 1 N N N N N N 8.446  -6.053 21.922 -4.058 2.086  -1.974 H27 A1I5Z 54 
A1I5Z H28 H29 H 0 1 N N N N N N 9.465  -6.909 20.715 -2.532 2.874  -2.407 H28 A1I5Z 55 
A1I5Z H30 H30 H 0 1 N N N N N N 10.009 -4.082 21.647 -1.874 0.772  -1.554 H30 A1I5Z 56 
A1I5Z H29 H31 H 0 1 N N N N N N 10.658 -5.536 22.478 -3.064 0.824  -0.242 H29 A1I5Z 57 
# 
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 
A1I5Z C1  C2  SING N N 1  
A1I5Z C2  O1  SING N N 2  
A1I5Z O1  C3  SING N N 3  
A1I5Z C3  N1  DOUB Y N 4  
A1I5Z N1  C4  SING Y N 5  
A1I5Z C4  N2  SING N N 6  
A1I5Z C4  N3  DOUB Y N 7  
A1I5Z N3  C5  SING Y N 8  
A1I5Z C5  N4  SING N N 9  
A1I5Z N4  C6  SING N N 10 
A1I5Z C6  C7  SING N N 11 
A1I5Z C7  C8  SING N N 12 
A1I5Z C8  C9  SING N N 13 
A1I5Z C9  N5  SING N N 14 
A1I5Z N5  C10 SING N N 15 
A1I5Z N4  N6  SING N N 16 
A1I5Z N6  C11 SING N N 17 
A1I5Z C11 C12 SING N N 18 
A1I5Z C12 C13 SING N N 19 
A1I5Z C13 C14 SING N N 20 
A1I5Z C14 C15 SING N N 21 
A1I5Z C15 C16 SING N N 22 
A1I5Z C16 C17 SING N N 23 
A1I5Z N6  C18 SING N N 24 
A1I5Z C18 O2  DOUB N N 25 
A1I5Z C18 C19 SING N N 26 
A1I5Z C3  C19 SING Y N 27 
A1I5Z C5  C19 DOUB Y N 28 
A1I5Z C8  C10 SING N N 29 
A1I5Z C11 C17 SING N N 30 
A1I5Z C1  H3  SING N N 31 
A1I5Z C1  H2  SING N N 32 
A1I5Z C1  H1  SING N N 33 
A1I5Z C2  H5  SING N N 34 
A1I5Z C2  H4  SING N N 35 
A1I5Z N2  H7  SING N N 36 
A1I5Z N2  H6  SING N N 37 
A1I5Z C6  H8  SING N N 38 
A1I5Z C6  H9  SING N N 39 
A1I5Z C7  H11 SING N N 40 
A1I5Z C7  H10 SING N N 41 
A1I5Z C8  H12 SING N N 42 
A1I5Z C9  H13 SING N N 43 
A1I5Z C9  H14 SING N N 44 
A1I5Z N5  H15 SING N N 45 
A1I5Z C10 H16 SING N N 46 
A1I5Z C10 H17 SING N N 47 
A1I5Z C11 H18 SING N N 48 
A1I5Z C12 H19 SING N N 49 
A1I5Z C12 H20 SING N N 50 
A1I5Z C13 H21 SING N N 51 
A1I5Z C13 H22 SING N N 52 
A1I5Z C14 H24 SING N N 53 
A1I5Z C14 H23 SING N N 54 
A1I5Z C15 H25 SING N N 55 
A1I5Z C15 H26 SING N N 56 
A1I5Z C16 H27 SING N N 57 
A1I5Z C16 H28 SING N N 58 
A1I5Z C17 H30 SING N N 59 
A1I5Z C17 H29 SING N N 60 
# 
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 
A1I5Z InChI            InChI                1.06  "InChI=1S/C19H30N6O2/c1-2-27-17-15-16(22-19(20)23-17)24(10-9-13-11-21-12-13)25(18(15)26)14-7-5-3-4-6-8-14/h13-14,21H,2-12H2,1H3,(H2,20,22,23)" 
A1I5Z InChIKey         InChI                1.06  KMGTYIPXRJPIEX-UHFFFAOYSA-N                                                                                                                    
A1I5Z SMILES_CANONICAL CACTVS               3.385 "CCOc1nc(N)nc2N(CCC3CNC3)N(C4CCCCCC4)C(=O)c12"                                                                                                 
A1I5Z SMILES           CACTVS               3.385 "CCOc1nc(N)nc2N(CCC3CNC3)N(C4CCCCCC4)C(=O)c12"                                                                                                 
A1I5Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1c2c(nc(n1)N)N(N(C2=O)C3CCCCCC3)CCC4CNC4"                                                                                                 
A1I5Z SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1c2c(nc(n1)N)N(N(C2=O)C3CCCCCC3)CCC4CNC4"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1I5Z 
_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        "6-azanyl-1-[2-(azetidin-3-yl)ethyl]-2-cycloheptyl-4-ethoxy-pyrazolo[3,4-d]pyrimidin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I5Z "Create component" 2025-03-12 PDBE 
A1I5Z "Initial release"  2025-08-13 RCSB 
# 
