data_A1LZB
# 
_chem_comp.id                                    A1LZB 
_chem_comp.name                                  "7-[2-(cyclopropylmethoxy)phenyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazolo[4,3-c]pyridin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H30 N4 O4 S" 
_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                        470.584 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZB 
_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        8YMF 
_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 
A1LZB C1  C1  C 0 1 N N N N N N -13.351 13.178 -10.014 4.915  -2.481 2.366  C1  A1LZB 1  
A1LZB N1  N1  N 0 1 N N N N N N -14.611 13.384 -9.305  3.810  -2.188 1.449  N1  A1LZB 2  
A1LZB C2  C2  C 0 1 N N N N N N -15.411 12.320 -8.996  4.002  -1.243 0.481  C2  A1LZB 3  
A1LZB C3  C3  C 0 1 N N N N N N -16.572 12.371 -8.289  3.046  -0.901 -0.413 C3  A1LZB 4  
A1LZB C4  C4  C 0 1 Y N N N N N -17.335 11.136 -8.021  3.315  0.132  -1.440 C4  A1LZB 5  
A1LZB C5  C5  C 0 1 Y N N N N N -16.969 13.680 -7.882  1.734  -1.570 -0.352 C5  A1LZB 6  
A1LZB C6  C6  C 0 1 Y N N N N N -16.166 14.794 -8.214  1.536  -2.586 0.695  C6  A1LZB 7  
A1LZB C7  C7  C 0 1 N N N N N N -14.908 14.692 -8.928  2.656  -2.866 1.597  C7  A1LZB 8  
A1LZB O1  O1  O 0 1 N N N N N N -14.174 15.652 -9.207  2.543  -3.701 2.476  O1  A1LZB 9  
A1LZB C8  C8  C 0 1 Y N N N N N -16.837 15.881 -7.718  0.253  -3.055 0.546  C8  A1LZB 10 
A1LZB N2  N2  N 0 1 Y N N N N N -17.947 15.407 -7.147  -0.304 -2.404 -0.487 N2  A1LZB 11 
A1LZB N3  N3  N 0 1 Y N N N N N -18.070 14.062 -7.238  0.615  -1.496 -1.027 N3  A1LZB 12 
A1LZB C9  C9  C 0 1 N N N N N N -18.958 16.186 -6.425  -1.670 -2.612 -0.975 C9  A1LZB 13 
A1LZB C10 C10 C 0 1 N N N N N N -18.712 16.240 -4.928  -2.414 -1.275 -0.991 C10 A1LZB 14 
A1LZB C11 C11 C 0 1 N N N N N N -19.045 14.913 -4.208  -3.797 -1.469 -1.617 C11 A1LZB 15 
A1LZB C12 C12 C 0 1 N N N N N N -18.796 15.026 -2.722  -4.526 -0.123 -1.663 C12 A1LZB 16 
A1LZB N4  N4  N 0 1 N N N N N N -17.406 15.427 -2.480  -4.552 0.447  -0.310 N4  A1LZB 17 
A1LZB C13 C13 C 0 1 N N N N N N -17.060 16.744 -3.093  -3.285 0.594  0.419  C13 A1LZB 18 
A1LZB C14 C14 C 0 1 N N N N N N -17.293 16.667 -4.596  -2.569 -0.761 0.442  C14 A1LZB 19 
A1LZB S1  S1  S 0 1 N N N N N N -16.776 15.177 -1.002  -5.982 0.916  0.382  S1  A1LZB 20 
A1LZB C15 C15 C 0 1 N N N N N N -17.410 16.409 0.055   -6.575 -0.565 1.245  C15 A1LZB 21 
A1LZB O2  O2  O 0 1 N N N N N N -17.240 13.913 -0.551  -5.607 1.921  1.314  O2  A1LZB 22 
A1LZB O3  O3  O 0 1 N N N N N N -15.366 15.370 -1.122  -6.822 1.220  -0.724 O3  A1LZB 23 
A1LZB C16 C16 C 0 1 Y N N N N N -17.663 10.710 -6.733  3.346  1.485  -1.086 C16 A1LZB 24 
A1LZB C17 C17 C 0 1 Y N N N N N -18.418 9.532  -6.572  3.599  2.443  -2.053 C17 A1LZB 25 
A1LZB C18 C18 C 0 1 Y N N N N N -18.796 8.791  -7.650  3.819  2.063  -3.364 C18 A1LZB 26 
A1LZB C19 C19 C 0 1 Y N N N N N -18.393 9.140  -8.909  3.789  0.726  -3.718 C19 A1LZB 27 
A1LZB C20 C20 C 0 1 Y N N N N N -17.718 10.330 -9.084  3.544  -0.240 -2.763 C20 A1LZB 28 
A1LZB O4  O4  O 0 1 N N N N N N -17.174 11.455 -5.710  3.129  1.857  0.203  O4  A1LZB 29 
A1LZB C21 C21 C 0 1 N N N N N N -17.471 10.984 -4.383  3.175  3.256  0.491  C21 A1LZB 30 
A1LZB C22 C22 C 0 1 N N N N N N -16.637 11.740 -3.407  2.909  3.479  1.981  C22 A1LZB 31 
A1LZB C23 C23 C 0 1 N N N N N N -16.414 11.054 -2.076  3.032  4.908  2.514  C23 A1LZB 32 
A1LZB C24 C24 C 0 1 N N N N N N -15.282 11.277 -2.988  1.653  4.264  2.364  C24 A1LZB 33 
A1LZB H3  H1  H 0 1 N N N N N N -12.854 14.147 -10.169 4.848  -1.826 3.236  H3  A1LZB 34 
A1LZB H1  H2  H 0 1 N N N N N N -12.698 12.523 -9.418  4.853  -3.520 2.689  H1  A1LZB 35 
A1LZB H2  H3  H 0 1 N N N N N N -13.551 12.708 -10.988 5.864  -2.314 1.857  H2  A1LZB 36 
A1LZB H4  H4  H 0 1 N N N N N N -15.092 11.349 -9.345  4.959  -0.747 0.426  H4  A1LZB 37 
A1LZB H5  H5  H 0 1 N N N N N N -16.529 16.915 -7.777  -0.222 -3.813 1.151  H5  A1LZB 38 
A1LZB H6  H6  H 0 1 N N N N N N -18.954 17.214 -6.818  -1.636 -3.021 -1.985 H6  A1LZB 39 
A1LZB H7  H7  H 0 1 N N N N N N -19.943 15.730 -6.602  -2.189 -3.309 -0.318 H7  A1LZB 40 
A1LZB H8  H8  H 0 1 N N N N N N -19.386 17.005 -4.515  -1.849 -0.551 -1.577 H8  A1LZB 41 
A1LZB H9  H9  H 0 1 N N N N N N -18.413 14.112 -4.619  -3.687 -1.858 -2.630 H9  A1LZB 42 
A1LZB H10 H10 H 0 1 N N N N N N -20.104 14.668 -4.378  -4.372 -2.175 -1.017 H10 A1LZB 43 
A1LZB H11 H11 H 0 1 N N N N N N -19.473 15.780 -2.295  -4.000 0.555  -2.336 H11 A1LZB 44 
A1LZB H12 H12 H 0 1 N N N N N N -18.983 14.053 -2.245  -5.547 -0.272 -2.016 H12 A1LZB 45 
A1LZB H13 H13 H 0 1 N N N N N N -17.696 17.531 -2.661  -2.657 1.330  -0.083 H13 A1LZB 46 
A1LZB H14 H14 H 0 1 N N N N N N -16.003 16.977 -2.895  -3.486 0.918  1.441  H14 A1LZB 47 
A1LZB H16 H15 H 0 1 N N N N N N -17.108 17.658 -5.036  -3.156 -1.472 1.023  H16 A1LZB 48 
A1LZB H15 H16 H 0 1 N N N N N N -16.592 15.937 -5.028  -1.585 -0.645 0.895  H15 A1LZB 49 
A1LZB H19 H17 H 0 1 N N N N N N -17.003 16.269 1.067   -5.842 -0.868 1.992  H19 A1LZB 50 
A1LZB H17 H18 H 0 1 N N N N N N -17.121 17.401 -0.323  -7.524 -0.344 1.734  H17 A1LZB 51 
A1LZB H18 H19 H 0 1 N N N N N N -18.507 16.335 0.088   -6.716 -1.372 0.526  H18 A1LZB 52 
A1LZB H20 H20 H 0 1 N N N N N N -18.701 9.212  -5.580  3.623  3.489  -1.783 H20 A1LZB 53 
A1LZB H21 H21 H 0 1 N N N N N N -19.419 7.920  -7.509  4.016  2.814  -4.115 H21 A1LZB 54 
A1LZB H22 H22 H 0 1 N N N N N N -18.599 8.496  -9.751  3.962  0.438  -4.744 H22 A1LZB 55 
A1LZB H23 H23 H 0 1 N N N N N N -17.478 10.647 -10.088 3.526  -1.283 -3.043 H23 A1LZB 56 
A1LZB H24 H24 H 0 1 N N N N N N -18.536 11.147 -4.163  4.160  3.647  0.235  H24 A1LZB 57 
A1LZB H25 H25 H 0 1 N N N N N N -17.242 9.911  -4.312  2.416  3.773  -0.096 H25 A1LZB 58 
A1LZB H26 H26 H 0 1 N N N N N N -16.812 12.825 -3.360  3.217  2.668  2.640  H26 A1LZB 59 
A1LZB H27 H27 H 0 1 N N N N N N -16.795 10.035 -1.911  3.420  5.036  3.524  H27 A1LZB 60 
A1LZB H28 H28 H 0 1 N N N N N N -16.489 11.629 -1.141  3.303  5.689  1.803  H28 A1LZB 61 
A1LZB H30 H29 H 0 1 N N N N N N -14.509 12.015 -2.728  1.016  4.621  1.554  H30 A1LZB 62 
A1LZB H29 H30 H 0 1 N N N N N N -14.815 10.422 -3.498  1.133  3.968  3.276  H29 A1LZB 63 
# 
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 
A1LZB C1  N1  SING N N 1  
A1LZB N1  C2  SING N N 2  
A1LZB C2  C3  DOUB N N 3  
A1LZB C3  C4  SING N N 4  
A1LZB C3  C5  SING N N 5  
A1LZB C5  C6  SING Y N 6  
A1LZB C6  C7  SING N N 7  
A1LZB N1  C7  SING N N 8  
A1LZB C7  O1  DOUB N N 9  
A1LZB C6  C8  DOUB Y N 10 
A1LZB C8  N2  SING Y N 11 
A1LZB N2  N3  SING Y N 12 
A1LZB C5  N3  DOUB Y N 13 
A1LZB N2  C9  SING N N 14 
A1LZB C9  C10 SING N N 15 
A1LZB C11 C12 SING N N 16 
A1LZB C12 N4  SING N N 17 
A1LZB N4  C13 SING N N 18 
A1LZB C13 C14 SING N N 19 
A1LZB C10 C11 SING N N 20 
A1LZB C10 C14 SING N N 21 
A1LZB N4  S1  SING N N 22 
A1LZB S1  C15 SING N N 23 
A1LZB S1  O2  DOUB N N 24 
A1LZB S1  O3  DOUB N N 25 
A1LZB C16 C17 DOUB Y N 26 
A1LZB C17 C18 SING Y N 27 
A1LZB C18 C19 DOUB Y N 28 
A1LZB C19 C20 SING Y N 29 
A1LZB C4  C16 SING Y N 30 
A1LZB C4  C20 DOUB Y N 31 
A1LZB C16 O4  SING N N 32 
A1LZB O4  C21 SING N N 33 
A1LZB C21 C22 SING N N 34 
A1LZB C23 C24 SING N N 35 
A1LZB C22 C23 SING N N 36 
A1LZB C22 C24 SING N N 37 
A1LZB C1  H3  SING N N 38 
A1LZB C1  H1  SING N N 39 
A1LZB C1  H2  SING N N 40 
A1LZB C2  H4  SING N N 41 
A1LZB C8  H5  SING N N 42 
A1LZB C9  H6  SING N N 43 
A1LZB C9  H7  SING N N 44 
A1LZB C10 H8  SING N N 45 
A1LZB C11 H9  SING N N 46 
A1LZB C11 H10 SING N N 47 
A1LZB C12 H11 SING N N 48 
A1LZB C12 H12 SING N N 49 
A1LZB C13 H13 SING N N 50 
A1LZB C13 H14 SING N N 51 
A1LZB C14 H16 SING N N 52 
A1LZB C14 H15 SING N N 53 
A1LZB C15 H19 SING N N 54 
A1LZB C15 H17 SING N N 55 
A1LZB C15 H18 SING N N 56 
A1LZB C17 H20 SING N N 57 
A1LZB C18 H21 SING N N 58 
A1LZB C19 H22 SING N N 59 
A1LZB C20 H23 SING N N 60 
A1LZB C21 H24 SING N N 61 
A1LZB C21 H25 SING N N 62 
A1LZB C22 H26 SING N N 63 
A1LZB C23 H27 SING N N 64 
A1LZB C23 H28 SING N N 65 
A1LZB C24 H30 SING N N 66 
A1LZB C24 H29 SING N N 67 
# 
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 
A1LZB InChI            InChI                1.06  "InChI=1S/C24H30N4O4S/c1-26-14-20(19-5-3-4-6-22(19)32-16-18-7-8-18)23-21(24(26)29)15-27(25-23)13-17-9-11-28(12-10-17)33(2,30)31/h3-6,14-15,17-18H,7-13,16H2,1-2H3" 
A1LZB InChIKey         InChI                1.06  GKCQEDVRGDZCTD-UHFFFAOYSA-N                                                                                                                                        
A1LZB SMILES_CANONICAL CACTVS               3.385 "CN1C=C(c2ccccc2OCC3CC3)c4nn(CC5CCN(CC5)[S](C)(=O)=O)cc4C1=O"                                                                                                      
A1LZB SMILES           CACTVS               3.385 "CN1C=C(c2ccccc2OCC3CC3)c4nn(CC5CCN(CC5)[S](C)(=O)=O)cc4C1=O"                                                                                                      
A1LZB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C=C(c2c(cn(n2)CC3CCN(CC3)S(=O)(=O)C)C1=O)c4ccccc4OCC5CC5"                                                                                                      
A1LZB SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C=C(c2c(cn(n2)CC3CCN(CC3)S(=O)(=O)C)C1=O)c4ccccc4OCC5CC5"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1LZB 
_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        "7-[2-(cyclopropylmethoxy)phenyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-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 
A1LZB "Create component" 2024-03-18 PDBJ 
A1LZB "Initial release"  2025-03-12 RCSB 
# 
