data_A1LZ1
# 
_chem_comp.id                                    A1LZ1 
_chem_comp.name                                  "6-(4-butoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H34 F N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-01 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        511.588 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZ1 
_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        8YU8 
_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 
A1LZ1 C10 C1  C 0 1 N N N N N N 18.364 -15.081 -28.780 -5.215 -1.902 2.153  C10  A1LZ1 1  
A1LZ1 C11 C2  C 0 1 N N N N N N 18.125 -12.734 -27.956 -6.222 -1.423 -0.083 C11  A1LZ1 2  
A1LZ1 C12 C3  C 0 1 N N N N N N 17.668 -16.428 -28.985 -6.198 -3.043 2.423  C12  A1LZ1 3  
A1LZ1 C16 C4  C 0 1 Y N N N N N 14.370 -13.961 -35.390 -2.169 5.281  0.349  C16  A1LZ1 4  
A1LZ1 C01 C5  C 0 1 Y N N N N N 11.982 -12.970 -28.765 0.038  -0.805 -0.869 C01  A1LZ1 5  
A1LZ1 C02 C6  C 0 1 Y N N N N N 12.718 -13.009 -27.479 -0.532 -2.077 -0.793 C02  A1LZ1 6  
A1LZ1 C03 C7  C 0 1 Y N N N N N 14.156 -13.311 -27.461 -1.853 -2.207 -0.378 C03  A1LZ1 7  
A1LZ1 C04 C8  C 0 1 Y N N N N N 14.895 -13.584 -28.778 -2.563 -1.028 -0.050 C04  A1LZ1 8  
A1LZ1 C05 C9  C 0 1 Y N N N N N 14.185 -13.542 -29.980 -1.911 0.216  -0.154 C05  A1LZ1 9  
A1LZ1 C06 C10 C 0 1 Y N N N N N 16.211 -13.885 -29.095 -3.877 -0.773 0.396  C06  A1LZ1 10 
A1LZ1 C08 C11 C 0 1 N N N N N N 14.889 -13.325 -26.124 -2.495 -3.534 -0.284 C08  A1LZ1 11 
A1LZ1 C09 C12 C 0 1 N N N N N N 17.405 -14.059 -28.162 -4.937 -1.813 0.651  C09  A1LZ1 12 
A1LZ1 C13 C13 C 0 1 N N N N N N 19.094 -12.885 -26.786 -5.977 -1.456 -1.593 C13  A1LZ1 13 
A1LZ1 C14 C14 C 0 1 Y N N N N N 13.407 -14.254 -32.952 -3.634 3.428  -0.053 C14  A1LZ1 14 
A1LZ1 C15 C15 C 0 1 Y N N N N N 13.209 -14.296 -34.460 -3.414 4.791  -0.007 C15  A1LZ1 15 
A1LZ1 C17 C16 C 0 1 Y N N N N N 15.734 -13.578 -34.833 -1.141 4.406  0.659  C17  A1LZ1 16 
A1LZ1 C18 C17 C 0 1 Y N N N N N 15.932 -13.533 -33.326 -1.358 3.042  0.620  C18  A1LZ1 17 
A1LZ1 C19 C18 C 0 1 Y N N N N N 14.773 -13.872 -32.395 -2.607 2.549  0.268  C19  A1LZ1 18 
A1LZ1 C26 C19 C 0 1 N N N N N N 8.102  -9.624  -28.725 5.254  0.383  -0.738 C26  A1LZ1 19 
A1LZ1 C27 C20 C 0 1 N N N N N N 6.137  -9.109  -27.493 7.330  0.081  0.400  C27  A1LZ1 20 
A1LZ1 C28 C21 C 0 1 N N N N N N 10.105 -12.115 -27.570 1.770  0.734  -1.297 C28  A1LZ1 21 
A1LZ1 C29 C22 C 0 1 N N N N N N 10.103 -10.590 -27.539 3.161  0.850  -1.928 C29  A1LZ1 22 
A1LZ1 C31 C23 C 0 1 N N N N N N 10.175 -10.484 -29.939 3.665  -1.460 -1.044 C31  A1LZ1 23 
A1LZ1 C32 C24 C 0 1 N N N N N N 10.230 -12.006 -30.030 2.254  -1.485 -0.447 C32  A1LZ1 24 
A1LZ1 C35 C25 C 0 1 N N N N N N 5.622  -9.233  -26.058 8.124  -1.022 1.103  C35  A1LZ1 25 
A1LZ1 C36 C26 C 0 1 N N N N N N 4.096  -9.181  -26.044 9.446  -0.449 1.619  C36  A1LZ1 26 
A1LZ1 C37 C27 C 0 1 N N N N N N 3.625  -7.848  -26.628 10.240 -1.551 2.323  C37  A1LZ1 27 
A1LZ1 F20 F1  F 0 1 N N N N N N 14.183 -14.000 -36.734 -1.954 6.614  0.388  F20  A1LZ1 28 
A1LZ1 N07 N1  N 0 1 N N N N N N 10.563 -12.683 -28.809 1.358  -0.676 -1.283 N07  A1LZ1 29 
A1LZ1 N21 N2  N 0 1 Y N N N N N 12.696 -13.232 -30.009 -0.650 0.279  -0.561 N21  A1LZ1 30 
A1LZ1 N22 N3  N 0 1 Y N N N N N 16.298 -14.020 -30.428 -4.022 0.513  0.552  N22  A1LZ1 31 
A1LZ1 N23 N4  N 0 1 Y N N N N N 15.035 -13.815 -30.976 -2.828 1.166  0.222  N23  A1LZ1 32 
A1LZ1 N30 N5  N 0 1 N N N N N N 9.496  -9.999  -28.731 4.074  -0.058 -1.217 N30  A1LZ1 33 
A1LZ1 O24 O1  O 0 1 N N N N N N 15.048 -12.228 -25.516 -3.034 -3.876 0.749  O24  A1LZ1 34 
A1LZ1 O25 O2  O 0 1 N N N N N N 15.339 -14.395 -25.639 -2.483 -4.365 -1.345 O25  A1LZ1 35 
A1LZ1 O33 O3  O 0 1 N N N N N N 7.527  -9.397  -29.735 5.576  1.545  -0.890 O33  A1LZ1 36 
A1LZ1 O34 O4  O 0 1 N N N N N N 7.464  -9.543  -27.487 6.076  -0.463 -0.090 O34  A1LZ1 37 
A1LZ1 H1  H1  H 0 0 N N N N N N 18.714 -14.705 -29.753 -5.645 -0.962 2.499  H101 A1LZ1 38 
A1LZ1 H2  H2  H 0 0 N N N N N N 19.225 -15.219 -28.109 -4.282 -2.092 2.684  H102 A1LZ1 39 
A1LZ1 H3  H3  H 0 0 N N N N N N 18.682 -12.469 -28.867 -7.014 -2.127 0.171  H111 A1LZ1 40 
A1LZ1 H4  H4  H 0 0 N N N N N N 17.392 -11.945 -27.731 -6.519 -0.418 0.215  H112 A1LZ1 41 
A1LZ1 H5  H5  H 0 0 N N N N N N 18.376 -17.143 -29.429 -7.131 -2.852 1.892  H121 A1LZ1 42 
A1LZ1 H6  H6  H 0 0 N N N N N N 17.319 -16.812 -28.015 -5.768 -3.983 2.077  H123 A1LZ1 43 
A1LZ1 H7  H7  H 0 0 N N N N N N 16.808 -16.298 -29.658 -6.396 -3.106 3.493  H122 A1LZ1 44 
A1LZ1 H8  H8  H 0 0 N N N N N N 12.196 -12.815 -26.553 0.047  -2.951 -1.054 H021 A1LZ1 45 
A1LZ1 H9  H9  H 0 0 N N N N N N 17.053 -14.436 -27.190 -4.591 -2.781 0.287  H091 A1LZ1 46 
A1LZ1 H10 H10 H 0 0 N N N N N N 19.624 -11.935 -26.623 -6.892 -1.178 -2.116 H131 A1LZ1 47 
A1LZ1 H11 H11 H 0 0 N N N N N N 18.534 -13.153 -25.878 -5.184 -0.752 -1.848 H132 A1LZ1 48 
A1LZ1 H12 H12 H 0 0 N N N N N N 19.823 -13.677 -27.014 -5.679 -2.461 -1.891 H133 A1LZ1 49 
A1LZ1 H13 H13 H 0 0 N N N N N N 12.591 -14.492 -32.286 -4.605 3.046  -0.330 H141 A1LZ1 50 
A1LZ1 H14 H14 H 0 0 N N N N N N 12.247 -14.563 -34.871 -4.214 5.474  -0.248 H151 A1LZ1 51 
A1LZ1 H15 H15 H 0 0 N N N N N N 16.550 -13.341 -35.499 -0.169 4.790  0.932  H171 A1LZ1 52 
A1LZ1 H16 H16 H 0 0 N N N N N N 16.893 -13.261 -32.915 -0.556 2.361  0.861  H181 A1LZ1 53 
A1LZ1 H17 H17 H 0 0 N N N N N N 6.083  -8.062  -27.825 7.126  0.887  1.104  H272 A1LZ1 54 
A1LZ1 H18 H18 H 0 0 N N N N N N 5.536  -9.738  -28.166 7.910  0.468  -0.438 H271 A1LZ1 55 
A1LZ1 H19 H19 H 0 0 N N N N N N 10.761 -12.475 -26.763 1.801  1.114  -0.275 H281 A1LZ1 56 
A1LZ1 H20 H20 H 0 0 N N N N N N 9.077  -12.464 -27.390 1.056  1.317  -1.879 H282 A1LZ1 57 
A1LZ1 H21 H21 H 0 0 N N N N N N 9.538  -10.257 -26.656 3.111  0.569  -2.980 H292 A1LZ1 58 
A1LZ1 H22 H22 H 0 0 N N N N N N 11.143 -10.239 -27.463 3.520  1.875  -1.837 H291 A1LZ1 59 
A1LZ1 H23 H23 H 0 0 N N N N N N 9.638  -10.101 -30.819 4.358  -1.962 -0.368 H311 A1LZ1 60 
A1LZ1 H24 H24 H 0 0 N N N N N N 11.205 -10.097 -29.940 3.664  -1.966 -2.009 H312 A1LZ1 61 
A1LZ1 H25 H25 H 0 0 N N N N N N 9.242  -12.363 -30.357 1.891  -2.512 -0.414 H322 A1LZ1 62 
A1LZ1 H26 H26 H 0 0 N N N N N N 10.985 -12.274 -30.784 2.279  -1.075 0.563  H321 A1LZ1 63 
A1LZ1 H27 H27 H 0 0 N N N N N N 5.958  -10.190 -25.632 7.545  -1.409 1.941  H351 A1LZ1 64 
A1LZ1 H28 H28 H 0 0 N N N N N N 6.020  -8.404  -25.455 8.328  -1.828 0.399  H352 A1LZ1 65 
A1LZ1 H29 H29 H 0 0 N N N N N N 3.696  -10.008 -26.649 10.025 -0.061 0.781  H361 A1LZ1 66 
A1LZ1 H30 H30 H 0 0 N N N N N N 3.736  -9.276  -25.009 9.242  0.358  2.324  H362 A1LZ1 67 
A1LZ1 H31 H31 H 0 0 N N N N N N 2.526  -7.811  -26.618 9.660  -1.938 3.161  H371 A1LZ1 68 
A1LZ1 H32 H32 H 0 0 N N N N N N 4.025  -7.021  -26.023 10.444 -2.358 1.618  H372 A1LZ1 69 
A1LZ1 H33 H33 H 0 0 N N N N N N 3.985  -7.753  -27.663 11.181 -1.143 2.690  H373 A1LZ1 70 
A1LZ1 H34 H34 H 0 1 N N N N N N 15.772 -14.212 -24.813 -2.915 -5.223 -1.235 H1   A1LZ1 71 
# 
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 
A1LZ1 C01 C02 DOUB Y N 1  
A1LZ1 C01 N07 SING N N 2  
A1LZ1 C01 N21 SING Y N 3  
A1LZ1 C02 C03 SING Y N 4  
A1LZ1 C03 C04 DOUB Y N 5  
A1LZ1 C03 C08 SING N N 6  
A1LZ1 C04 C05 SING Y N 7  
A1LZ1 C04 C06 SING Y N 8  
A1LZ1 C05 N21 DOUB Y N 9  
A1LZ1 C05 N23 SING Y N 10 
A1LZ1 C06 C09 SING N N 11 
A1LZ1 C06 N22 DOUB Y N 12 
A1LZ1 C08 O24 DOUB N N 13 
A1LZ1 C08 O25 SING N N 14 
A1LZ1 C09 C10 SING N N 15 
A1LZ1 C09 C11 SING N N 16 
A1LZ1 C10 C12 SING N N 17 
A1LZ1 C11 C13 SING N N 18 
A1LZ1 C14 C15 DOUB Y N 19 
A1LZ1 C14 C19 SING Y N 20 
A1LZ1 C15 C16 SING Y N 21 
A1LZ1 C16 C17 DOUB Y N 22 
A1LZ1 C16 F20 SING N N 23 
A1LZ1 C17 C18 SING Y N 24 
A1LZ1 C18 C19 DOUB Y N 25 
A1LZ1 C19 N23 SING N N 26 
A1LZ1 N22 N23 SING Y N 27 
A1LZ1 C28 C29 SING N N 28 
A1LZ1 C29 N30 SING N N 29 
A1LZ1 N30 C31 SING N N 30 
A1LZ1 C31 C32 SING N N 31 
A1LZ1 N07 C28 SING N N 32 
A1LZ1 N07 C32 SING N N 33 
A1LZ1 N30 C26 SING N N 34 
A1LZ1 C26 O33 DOUB N N 35 
A1LZ1 C26 O34 SING N N 36 
A1LZ1 O34 C27 SING N N 37 
A1LZ1 C27 C35 SING N N 38 
A1LZ1 C35 C36 SING N N 39 
A1LZ1 C36 C37 SING N N 40 
A1LZ1 C10 H1  SING N N 41 
A1LZ1 C10 H2  SING N N 42 
A1LZ1 C11 H3  SING N N 43 
A1LZ1 C11 H4  SING N N 44 
A1LZ1 C12 H5  SING N N 45 
A1LZ1 C12 H6  SING N N 46 
A1LZ1 C12 H7  SING N N 47 
A1LZ1 C02 H8  SING N N 48 
A1LZ1 C09 H9  SING N N 49 
A1LZ1 C13 H10 SING N N 50 
A1LZ1 C13 H11 SING N N 51 
A1LZ1 C13 H12 SING N N 52 
A1LZ1 C14 H13 SING N N 53 
A1LZ1 C15 H14 SING N N 54 
A1LZ1 C17 H15 SING N N 55 
A1LZ1 C18 H16 SING N N 56 
A1LZ1 C27 H17 SING N N 57 
A1LZ1 C27 H18 SING N N 58 
A1LZ1 C28 H19 SING N N 59 
A1LZ1 C28 H20 SING N N 60 
A1LZ1 C29 H21 SING N N 61 
A1LZ1 C29 H22 SING N N 62 
A1LZ1 C31 H23 SING N N 63 
A1LZ1 C31 H24 SING N N 64 
A1LZ1 C32 H25 SING N N 65 
A1LZ1 C32 H26 SING N N 66 
A1LZ1 C35 H27 SING N N 67 
A1LZ1 C35 H28 SING N N 68 
A1LZ1 C36 H29 SING N N 69 
A1LZ1 C36 H30 SING N N 70 
A1LZ1 C37 H31 SING N N 71 
A1LZ1 C37 H32 SING N N 72 
A1LZ1 C37 H33 SING N N 73 
A1LZ1 O25 H34 SING N N 74 
# 
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 
A1LZ1 InChI            InChI                1.06  "InChI=1S/C27H34FN5O4/c1-4-7-16-37-27(36)32-14-12-31(13-15-32)22-17-21(26(34)35)23-24(18(5-2)6-3)30-33(25(23)29-22)20-10-8-19(28)9-11-20/h8-11,17-18H,4-7,12-16H2,1-3H3,(H,34,35)" 
A1LZ1 InChIKey         InChI                1.06  AIUAISKOQFVGPY-UHFFFAOYSA-N                                                                                                                                                        
A1LZ1 SMILES_CANONICAL CACTVS               3.385 "CCCCOC(=O)N1CCN(CC1)c2cc(C(O)=O)c3c(nn(c4ccc(F)cc4)c3n2)C(CC)CC"                                                                                                                  
A1LZ1 SMILES           CACTVS               3.385 "CCCCOC(=O)N1CCN(CC1)c2cc(C(O)=O)c3c(nn(c4ccc(F)cc4)c3n2)C(CC)CC"                                                                                                                  
A1LZ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCOC(=O)N1CCN(CC1)c2cc(c3c(nn(c3n2)c4ccc(cc4)F)C(CC)CC)C(=O)O"                                                                                                                  
A1LZ1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCOC(=O)N1CCN(CC1)c2cc(c3c(nn(c3n2)c4ccc(cc4)F)C(CC)CC)C(=O)O"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1LZ1 
_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-(4-butoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LZ1 "Create component" 2024-04-01 PDBJ 
A1LZ1 "Initial release"  2025-04-02 RCSB 
# 
