data_A1LZE
# 
_chem_comp.id                                    A1LZE 
_chem_comp.name                                  "5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}-7-(1-methylpyrazol-3-yl)furo[3,2-c]pyridin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 N5 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                        419.498 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZE 
_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        8YMH 
_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 
A1LZE C1  C1  C 0 1 N N N N N N -10.173 7.910  -8.199 6.393  0.902  -0.663 C1  A1LZE 1  
A1LZE S1  S1  S 0 1 N N N N N N -10.052 6.842  -6.809 5.807  0.069  0.838  S1  A1LZE 2  
A1LZE O1  O1  O 0 1 N N N N N N -8.729  6.421  -6.660 5.786  0.973  1.934  O1  A1LZE 3  
A1LZE N1  N1  N 0 1 N N N N N N -10.375 7.716  -5.471 4.209  -0.247 0.539  N1  A1LZE 4  
A1LZE C2  C2  C 0 1 N N N N N N -9.429  8.714  -5.052 3.795  -1.508 -0.095 C2  A1LZE 5  
A1LZE C3  C3  C 0 1 N N R N N N -9.605  9.078  -3.588 2.884  -1.180 -1.282 C3  A1LZE 6  
A1LZE N2  N2  N 0 1 N N N N N N -10.999 9.539  -3.352 1.781  -0.323 -0.827 N2  A1LZE 7  
A1LZE C4  C4  C 0 1 N N N N N N -11.976 8.562  -3.853 2.280  0.966  -0.327 C4  A1LZE 8  
A1LZE C5  C5  C 0 1 N N N N N N -11.766 8.187  -5.316 3.166  0.723  0.905  C5  A1LZE 9  
A1LZE C6  C6  C 0 1 N N N N N N -11.307 9.885  -1.943 0.792  -0.126 -1.895 C6  A1LZE 10 
A1LZE C7  C7  C 0 1 Y N N N N N -11.152 8.738  -0.975 -0.473 0.445  -1.308 C7  A1LZE 11 
A1LZE O2  O2  O 0 1 Y N N N N N -9.893  8.548  -0.472 -1.505 -0.281 -0.840 O2  A1LZE 12 
A1LZE C8  C8  C 0 1 Y N N N N N -9.944  7.394  0.289  -2.482 0.516  -0.383 C8  A1LZE 13 
A1LZE C9  C9  C 0 1 Y N N N N N -11.217 6.919  0.281  -2.067 1.837  -0.563 C9  A1LZE 14 
A1LZE C10 C10 C 0 1 Y N N N N N -12.007 7.778  -0.552 -0.737 1.754  -1.169 C10 A1LZE 15 
A1LZE C11 C11 C 0 1 N N N N N N -11.549 5.709  1.019  -2.914 2.894  -0.164 C11 A1LZE 16 
A1LZE O3  O3  O 0 1 N N N N N N -12.668 5.183  1.038  -2.563 4.052  -0.316 O3  A1LZE 17 
A1LZE N3  N3  N 0 1 N N N N N N -10.468 5.180  1.717  -4.114 2.617  0.386  N3  A1LZE 18 
A1LZE C12 C12 C 0 1 N N N N N N -9.202  5.682  1.699  -4.530 1.333  0.566  C12 A1LZE 19 
A1LZE C13 C13 C 0 1 N N N N N N -8.887  6.843  0.985  -3.753 0.279  0.199  C13 A1LZE 20 
A1LZE C14 C14 C 0 1 Y N N N N N -7.520  7.329  0.953  -4.233 -1.110 0.407  C14 A1LZE 21 
A1LZE C15 C15 C 0 1 N N N N N N -10.727 3.946  2.474  -4.987 3.720  0.797  C15 A1LZE 22 
A1LZE C16 C16 C 0 1 N N N N N N -8.553  10.097 -3.151 2.316  -2.477 -1.863 C16 A1LZE 23 
A1LZE O4  O4  O 0 1 N N N N N N -11.074 5.836  -6.945 6.402  -1.216 0.960  O4  A1LZE 24 
A1LZE C17 C17 C 0 1 Y N N N N N -6.929  8.256  0.046  -5.468 -1.485 0.972  C17 A1LZE 25 
A1LZE C18 C18 C 0 1 Y N N N N N -5.625  8.379  0.417  -5.525 -2.834 0.985  C18 A1LZE 26 
A1LZE N4  N4  N 0 1 Y N N N N N -5.474  7.616  1.545  -4.376 -3.305 0.453  N4  A1LZE 27 
A1LZE N5  N5  N 0 1 Y N N N N N -6.623  6.954  1.855  -3.582 -2.210 0.092  N5  A1LZE 28 
A1LZE C19 C19 C 0 1 N N N N N N -4.249  7.423  2.270  -4.025 -4.717 0.278  C19 A1LZE 29 
A1LZE H3  H1  H 0 1 N N N N N N -11.215 8.242  -8.317 7.448  1.150  -0.553 H3  A1LZE 30 
A1LZE H1  H2  H 0 1 N N N N N N -9.524  8.785  -8.046 6.262  0.241  -1.520 H1  A1LZE 31 
A1LZE H2  H3  H 0 1 N N N N N N -9.855  7.371  -9.104 5.819  1.816  -0.819 H2  A1LZE 32 
A1LZE H5  H4  H 0 1 N N N N N N -8.411  8.325  -5.202 4.675  -2.047 -0.447 H5  A1LZE 33 
A1LZE H4  H5  H 0 1 N N N N N N -9.570  9.618  -5.663 3.252  -2.119 0.626  H4  A1LZE 34 
A1LZE H6  H6  H 0 1 N N N N N N -9.445  8.164  -2.997 3.458  -0.659 -2.048 H6  A1LZE 35 
A1LZE H7  H8  H 0 1 N N N N N N -11.898 7.649  -3.245 2.862  1.457  -1.107 H7  A1LZE 36 
A1LZE H8  H9  H 0 1 N N N N N N -12.983 8.990  -3.744 1.437  1.598  -0.049 H8  A1LZE 37 
A1LZE H10 H10 H 0 1 N N N N N N -12.465 7.387  -5.600 2.563  0.322  1.720  H10 A1LZE 38 
A1LZE H9  H11 H 0 1 N N N N N N -11.936 9.066  -5.955 3.630  1.660  1.214  H9  A1LZE 39 
A1LZE H11 H12 H 0 1 N N N N N N -10.630 10.694 -1.631 1.191  0.564  -2.638 H11 A1LZE 40 
A1LZE H12 H13 H 0 1 N N N N N N -12.347 10.239 -1.894 0.573  -1.083 -2.368 H12 A1LZE 41 
A1LZE H13 H14 H 0 1 N N N N N N -13.056 7.680  -0.790 -0.098 2.578  -1.450 H13 A1LZE 42 
A1LZE H14 H15 H 0 1 N N N N N N -8.424  5.172  2.248  -5.497 1.148  1.009  H14 A1LZE 43 
A1LZE H16 H16 H 0 1 N N N N N N -9.805  3.626  2.981  -4.499 4.670  0.581  H16 A1LZE 44 
A1LZE H17 H17 H 0 1 N N N N N N -11.511 4.133  3.223  -5.928 3.662  0.249  H17 A1LZE 45 
A1LZE H15 H18 H 0 1 N N N N N N -11.060 3.156  1.785  -5.184 3.647  1.867  H15 A1LZE 46 
A1LZE H19 H19 H 0 1 N N N N N N -8.700  10.345 -2.089 1.636  -2.931 -1.142 H19 A1LZE 47 
A1LZE H20 H20 H 0 1 N N N N N N -7.549  9.671  -3.292 1.775  -2.256 -2.783 H20 A1LZE 48 
A1LZE H18 H21 H 0 1 N N N N N N -8.652  11.009 -3.757 3.131  -3.167 -2.078 H18 A1LZE 49 
A1LZE H21 H22 H 0 1 N N N N N N -7.419  8.761  -0.773 -6.233 -0.812 1.330  H21 A1LZE 50 
A1LZE H22 H23 H 0 1 N N N N N N -4.862  8.961  -0.079 -6.344 -3.432 1.356  H22 A1LZE 51 
A1LZE H25 H24 H 0 1 N N N N N N -4.408  6.686  3.071  -4.367 -5.058 -0.699 H25 A1LZE 52 
A1LZE H23 H25 H 0 1 N N N N N N -3.471  7.057  1.584  -2.944 -4.833 0.345  H23 A1LZE 53 
A1LZE H24 H26 H 0 1 N N N N N N -3.929  8.379  2.710  -4.503 -5.309 1.058  H24 A1LZE 54 
# 
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 
A1LZE C1  S1  SING N N 1  
A1LZE S1  O1  DOUB N N 2  
A1LZE S1  N1  SING N N 3  
A1LZE N1  C2  SING N N 4  
A1LZE C2  C3  SING N N 5  
A1LZE C3  N2  SING N N 6  
A1LZE N2  C4  SING N N 7  
A1LZE C4  C5  SING N N 8  
A1LZE N1  C5  SING N N 9  
A1LZE N2  C6  SING N N 10 
A1LZE C6  C7  SING N N 11 
A1LZE C7  O2  SING Y N 12 
A1LZE O2  C8  SING Y N 13 
A1LZE C8  C9  DOUB Y N 14 
A1LZE C9  C10 SING Y N 15 
A1LZE C7  C10 DOUB Y N 16 
A1LZE C9  C11 SING N N 17 
A1LZE C11 O3  DOUB N N 18 
A1LZE C11 N3  SING N N 19 
A1LZE N3  C12 SING N N 20 
A1LZE C12 C13 DOUB N N 21 
A1LZE C8  C13 SING N N 22 
A1LZE C13 C14 SING N N 23 
A1LZE N3  C15 SING N N 24 
A1LZE C3  C16 SING N N 25 
A1LZE S1  O4  DOUB N N 26 
A1LZE C17 C18 DOUB Y N 27 
A1LZE C18 N4  SING Y N 28 
A1LZE N4  N5  SING Y N 29 
A1LZE C14 C17 SING Y N 30 
A1LZE C14 N5  DOUB Y N 31 
A1LZE N4  C19 SING N N 32 
A1LZE C1  H3  SING N N 33 
A1LZE C1  H1  SING N N 34 
A1LZE C1  H2  SING N N 35 
A1LZE C2  H5  SING N N 36 
A1LZE C2  H4  SING N N 37 
A1LZE C3  H6  SING N N 38 
A1LZE C4  H7  SING N N 39 
A1LZE C4  H8  SING N N 40 
A1LZE C5  H10 SING N N 41 
A1LZE C5  H9  SING N N 42 
A1LZE C6  H11 SING N N 43 
A1LZE C6  H12 SING N N 44 
A1LZE C10 H13 SING N N 45 
A1LZE C12 H14 SING N N 46 
A1LZE C15 H16 SING N N 47 
A1LZE C15 H17 SING N N 48 
A1LZE C15 H15 SING N N 49 
A1LZE C16 H19 SING N N 50 
A1LZE C16 H20 SING N N 51 
A1LZE C16 H18 SING N N 52 
A1LZE C17 H21 SING N N 53 
A1LZE C18 H22 SING N N 54 
A1LZE C19 H25 SING N N 55 
A1LZE C19 H23 SING N N 56 
A1LZE C19 H24 SING N N 57 
# 
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 
A1LZE InChI            InChI                1.06  "InChI=1S/C19H25N5O4S/c1-13-10-24(29(4,26)27)8-7-23(13)11-14-9-15-18(28-14)16(12-21(2)19(15)25)17-5-6-22(3)20-17/h5-6,9,12-13H,7-8,10-11H2,1-4H3/t13-/m1/s1" 
A1LZE InChIKey         InChI                1.06  XQODQNSFZKRZIC-CYBMUJFWSA-N                                                                                                                                  
A1LZE SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CN(CCN1Cc2oc3C(=CN(C)C(=O)c3c2)c4ccn(C)n4)[S](C)(=O)=O"                                                                                             
A1LZE SMILES           CACTVS               3.385 "C[CH]1CN(CCN1Cc2oc3C(=CN(C)C(=O)c3c2)c4ccn(C)n4)[S](C)(=O)=O"                                                                                               
A1LZE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CN(CCN1Cc2cc3c(o2)C(=CN(C3=O)C)c4ccn(n4)C)S(=O)(=O)C"                                                                                               
A1LZE SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CN(CCN1Cc2cc3c(o2)C(=CN(C3=O)C)c4ccn(n4)C)S(=O)(=O)C"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1LZE 
_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-2-[[(2~{R})-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)furo[3,2-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 
A1LZE "Create component" 2024-03-18 PDBJ 
A1LZE "Initial release"  2025-03-12 RCSB 
# 
