data_A1LZF
# 
_chem_comp.id                                    A1LZF 
_chem_comp.name                                  "2-{[(3S)-1-benzylpyrrolidin-3-yl]methyl}-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 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                     2024-03-18 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        402.492 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZF 
_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        8YMI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LZF O1  O1  O 0 1 N N N N N N 18.601 1.993 3.116  -5.173 -3.049 -0.283 O1  A1LZF 1  
A1LZF C1  C1  C 0 1 N N N N N N 17.523 2.611 3.131  -4.671 -1.942 -0.213 C1  A1LZF 2  
A1LZF C2  C2  C 0 1 Y N N N N N 17.263 3.778 3.905  -3.244 -1.795 0.088  C2  A1LZF 3  
A1LZF C3  C3  C 0 1 Y N N N N N 18.060 4.497 4.763  -2.200 -2.651 0.342  C3  A1LZF 4  
A1LZF N1  N1  N 0 1 Y N N N N N 17.295 5.487 5.290  -1.102 -1.908 0.552  N1  A1LZF 5  
A1LZF C4  C4  C 0 1 N N N N N N 17.669 6.440 6.314  0.229  -2.439 0.856  C4  A1LZF 6  
A1LZF C5  C5  C 0 1 N N S N N N 17.505 5.856 7.687  1.239  -1.893 -0.155 C5  A1LZF 7  
A1LZF C6  C6  C 0 1 N N N N N N 17.890 6.833 8.779  1.403  -0.369 0.021  C6  A1LZF 8  
A1LZF C7  C7  C 0 1 N N N N N N 16.865 6.708 9.864  2.890  -0.166 0.383  C7  A1LZF 9  
A1LZF N2  N2  N 0 1 N N N N N N 15.987 5.597 9.475  3.577  -1.363 -0.166 N2  A1LZF 10 
A1LZF C8  C8  C 0 1 N N N N N N 16.049 5.532 8.021  2.640  -2.482 0.115  C8  A1LZF 11 
A1LZF N3  N3  N 0 1 Y N N N N N 16.000 5.448 4.796  -1.420 -0.549 0.437  N3  A1LZF 12 
A1LZF C9  C9  C 0 1 Y N N N N N 15.976 4.392 3.971  -2.694 -0.431 0.159  C9  A1LZF 13 
A1LZF C10 C10 C 0 1 N N N N N N 14.905 3.861 3.174  -3.620 0.691  -0.078 C10 A1LZF 14 
A1LZF C11 C11 C 0 1 N N N N N N 15.173 2.776 2.431  -4.918 0.427  -0.347 C11 A1LZF 15 
A1LZF N4  N4  N 0 1 N N N N N N 16.455 2.172 2.375  -5.421 -0.842 -0.417 N4  A1LZF 16 
A1LZF C12 C12 C 0 1 N N N N N N 16.606 0.976 1.567  -6.843 -1.013 -0.722 C12 A1LZF 17 
A1LZF C13 C13 C 0 1 Y N N N N N 13.546 4.447 3.227  -3.135 2.090  -0.021 C13 A1LZF 18 
A1LZF C14 C14 C 0 1 Y N N N N N 12.923 5.084 4.307  -3.912 3.247  -0.228 C14 A1LZF 19 
A1LZF C15 C15 C 0 1 Y N N N N N 11.678 5.400 3.817  -3.103 4.320  -0.090 C15 A1LZF 20 
A1LZF N5  N5  N 0 1 Y N N N N N 11.566 4.923 2.580  -1.861 3.872  0.193  N5  A1LZF 21 
A1LZF N6  N6  N 0 1 Y N N N N N 12.740 4.330 2.177  -1.901 2.472  0.236  N6  A1LZF 22 
A1LZF C16 C16 C 0 1 N N N N N N 10.497 5.060 1.615  -0.678 4.705  0.420  C16 A1LZF 23 
A1LZF C17 C17 C 0 1 N N N N N N 14.623 5.798 10.071 4.869  -1.580 0.498  C17 A1LZF 24 
A1LZF C18 C18 C 0 1 Y N N N N N 13.624 4.816 9.508  5.833  -0.496 0.087  C18 A1LZF 25 
A1LZF C19 C19 C 0 1 Y N N N N N 12.821 5.106 8.417  5.913  0.672  0.822  C19 A1LZF 26 
A1LZF C20 C20 C 0 1 Y N N N N N 11.949 4.125 7.924  6.797  1.666  0.445  C20 A1LZF 27 
A1LZF C21 C21 C 0 1 Y N N N N N 11.824 2.887 8.541  7.600  1.492  -0.666 C21 A1LZF 28 
A1LZF C22 C22 C 0 1 Y N N N N N 12.595 2.609 9.624  7.521  0.323  -1.400 C22 A1LZF 29 
A1LZF C23 C23 C 0 1 Y N N N N N 13.491 3.568 10.118 6.640  -0.673 -1.021 C23 A1LZF 30 
A1LZF H1  H1  H 0 1 N N N N N N 19.102 4.309 4.978  -2.253 -3.729 0.368  H1  A1LZF 31 
A1LZF H2  H2  H 0 1 N N N N N N 18.721 6.727 6.170  0.520  -2.135 1.861  H2  A1LZF 32 
A1LZF H3  H3  H 0 1 N N N N N N 17.030 7.331 6.225  0.208  -3.527 0.797  H3  A1LZF 33 
A1LZF H4  H4  H 0 1 N N N N N N 18.112 4.943 7.778  0.919  -2.124 -1.171 H4  A1LZF 34 
A1LZF H6  H5  H 0 1 N N N N N N 18.887 6.586 9.172  1.166  0.147  -0.909 H6  A1LZF 35 
A1LZF H5  H6  H 0 1 N N N N N N 17.896 7.859 8.382  0.765  -0.011 0.828  H5  A1LZF 36 
A1LZF H7  H7  H 0 1 N N N N N N 17.353 6.489 10.825 3.275  0.741  -0.084 H7  A1LZF 37 
A1LZF H8  H8  H 0 1 N N N N N N 16.286 7.639 9.950  3.015  -0.119 1.465  H8  A1LZF 38 
A1LZF H10 H10 H 0 1 N N N N N N 15.783 4.526 7.665  2.726  -2.797 1.155  H10 A1LZF 39 
A1LZF H9  H11 H 0 1 N N N N N N 15.372 6.272 7.569  2.836  -3.319 -0.554 H9  A1LZF 40 
A1LZF H11 H12 H 0 1 N N N N N N 14.374 2.342 1.848  -5.588 1.257  -0.519 H11 A1LZF 41 
A1LZF H14 H13 H 0 1 N N N N N N 17.647 0.625 1.621  -7.086 -2.076 -0.737 H14 A1LZF 42 
A1LZF H12 H14 H 0 1 N N N N N N 15.935 0.191 1.945  -7.441 -0.515 0.041  H12 A1LZF 43 
A1LZF H13 H15 H 0 1 N N N N N N 16.350 1.205 0.522  -7.061 -0.577 -1.697 H13 A1LZF 44 
A1LZF H15 H16 H 0 1 N N N N N N 13.325 5.280 5.290  -4.968 3.271  -0.456 H15 A1LZF 45 
A1LZF H16 H17 H 0 1 N N N N N N 10.914 5.947 4.350  -3.398 5.354  -0.188 H16 A1LZF 46 
A1LZF H19 H18 H 0 1 N N N N N N 10.817 4.640 0.650  -0.601 4.946  1.480  H19 A1LZF 47 
A1LZF H17 H19 H 0 1 N N N N N N 9.608  4.520 1.973  0.214  4.164  0.104  H17 A1LZF 48 
A1LZF H18 H20 H 0 1 N N N N N N 10.252 6.125 1.488  -0.766 5.627  -0.156 H18 A1LZF 49 
A1LZF H20 H21 H 0 1 N N N N N N 14.685 5.660 11.161 4.732  -1.553 1.579  H20 A1LZF 50 
A1LZF H21 H22 H 0 1 N N N N N N 14.283 6.820 9.850  5.269  -2.551 0.207  H21 A1LZF 51 
A1LZF H22 H23 H 0 1 N N N N N N 12.866 6.079 7.950  5.285  0.809  1.690  H22 A1LZF 52 
A1LZF H23 H24 H 0 1 N N N N N N 11.361 4.337 7.044  6.859  2.579  1.018  H23 A1LZF 53 
A1LZF H24 H25 H 0 1 N N N N N N 11.124 2.156 8.165  8.290  2.268  -0.961 H24 A1LZF 54 
A1LZF H25 H26 H 0 1 N N N N N N 12.518 1.646 10.106 8.148  0.186  -2.269 H25 A1LZF 55 
A1LZF H26 H27 H 0 1 N N N N N N 14.089 3.336 10.987 6.581  -1.588 -1.592 H26 A1LZF 56 
# 
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 
A1LZF O1  C1  DOUB N N 1  
A1LZF C1  C2  SING N N 2  
A1LZF C2  C3  DOUB Y N 3  
A1LZF C3  N1  SING Y N 4  
A1LZF N1  C4  SING N N 5  
A1LZF C4  C5  SING N N 6  
A1LZF C5  C6  SING N N 7  
A1LZF C6  C7  SING N N 8  
A1LZF C7  N2  SING N N 9  
A1LZF N2  C8  SING N N 10 
A1LZF C5  C8  SING N N 11 
A1LZF N1  N3  SING Y N 12 
A1LZF N3  C9  DOUB Y N 13 
A1LZF C2  C9  SING Y N 14 
A1LZF C9  C10 SING N N 15 
A1LZF C10 C11 DOUB N N 16 
A1LZF C11 N4  SING N N 17 
A1LZF C1  N4  SING N N 18 
A1LZF N4  C12 SING N N 19 
A1LZF C10 C13 SING N N 20 
A1LZF C13 C14 SING Y N 21 
A1LZF C14 C15 DOUB Y N 22 
A1LZF C15 N5  SING Y N 23 
A1LZF N5  N6  SING Y N 24 
A1LZF C13 N6  DOUB Y N 25 
A1LZF N5  C16 SING N N 26 
A1LZF N2  C17 SING N N 27 
A1LZF C17 C18 SING N N 28 
A1LZF C19 C20 DOUB Y N 29 
A1LZF C20 C21 SING Y N 30 
A1LZF C21 C22 DOUB Y N 31 
A1LZF C22 C23 SING Y N 32 
A1LZF C18 C19 SING Y N 33 
A1LZF C18 C23 DOUB Y N 34 
A1LZF C3  H1  SING N N 35 
A1LZF C4  H2  SING N N 36 
A1LZF C4  H3  SING N N 37 
A1LZF C5  H4  SING N N 38 
A1LZF C6  H6  SING N N 39 
A1LZF C6  H5  SING N N 40 
A1LZF C7  H7  SING N N 41 
A1LZF C7  H8  SING N N 42 
A1LZF C8  H10 SING N N 43 
A1LZF C8  H9  SING N N 44 
A1LZF C11 H11 SING N N 45 
A1LZF C12 H14 SING N N 46 
A1LZF C12 H12 SING N N 47 
A1LZF C12 H13 SING N N 48 
A1LZF C14 H15 SING N N 49 
A1LZF C15 H16 SING N N 50 
A1LZF C16 H19 SING N N 51 
A1LZF C16 H17 SING N N 52 
A1LZF C16 H18 SING N N 53 
A1LZF C17 H20 SING N N 54 
A1LZF C17 H21 SING N N 55 
A1LZF C19 H22 SING N N 56 
A1LZF C20 H23 SING N N 57 
A1LZF C21 H24 SING N N 58 
A1LZF C22 H25 SING N N 59 
A1LZF C23 H26 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 
A1LZF InChI            InChI                1.06  "InChI=1S/C23H26N6O/c1-26-15-19(21-9-10-27(2)24-21)22-20(23(26)30)16-29(25-22)14-18-8-11-28(13-18)12-17-6-4-3-5-7-17/h3-7,9-10,15-16,18H,8,11-14H2,1-2H3/t18-/m0/s1" 
A1LZF InChIKey         InChI                1.06  VXGZVULSEFHJSP-SFHVURJKSA-N                                                                                                                                          
A1LZF SMILES_CANONICAL CACTVS               3.385 "Cn1ccc(n1)C2=CN(C)C(=O)c3cn(C[C@H]4CCN(C4)Cc5ccccc5)nc23"                                                                                                           
A1LZF SMILES           CACTVS               3.385 "Cn1ccc(n1)C2=CN(C)C(=O)c3cn(C[CH]4CCN(C4)Cc5ccccc5)nc23"                                                                                                            
A1LZF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1ccc(n1)C2=CN(C(=O)c3c2nn(c3)C[C@H]4CCN(C4)Cc5ccccc5)C"                                                                                                           
A1LZF SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1ccc(n1)C2=CN(C(=O)c3c2nn(c3)CC4CCN(C4)Cc5ccccc5)C"                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1LZF 
_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        "5-methyl-7-(1-methylpyrazol-3-yl)-2-[[(3~{S})-1-(phenylmethyl)pyrrolidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-4-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 
A1LZF "Create component" 2024-03-18 PDBJ 
A1LZF "Initial release"  2025-03-12 RCSB 
# 
