data_A1LZ0
# 
_chem_comp.id                                    A1LZ0 
_chem_comp.name                                  "1-(4-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-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                     A1LZ0 
_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        8YTL 
_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 
A1LZ0 C12 C1  C 0 1 N N N N N N 17.548 -10.975 -26.480 6.438  -2.554 -2.270 C12  A1LZ0 1  
A1LZ0 C13 C2  C 0 1 N N N N N N 17.357 -14.938 -28.782 5.861  -1.173 1.787  C13  A1LZ0 2  
A1LZ0 C14 C3  C 0 1 Y N N N N N 15.459 -12.380 -33.608 3.226  3.579  0.307  C14  A1LZ0 3  
A1LZ0 C15 C4  C 0 1 Y N N N N N 15.222 -12.499 -35.110 2.901  4.921  0.304  C15  A1LZ0 4  
A1LZ0 C16 C5  C 0 1 Y N N N N N 13.850 -12.912 -35.632 1.646  5.330  -0.116 C16  A1LZ0 5  
A1LZ0 C17 C6  C 0 1 Y N N N N N 12.717 -13.204 -34.654 0.715  4.393  -0.532 C17  A1LZ0 6  
A1LZ0 N21 N1  N 0 1 Y N N N N N 12.174 -12.031 -30.348 0.479  0.188  0.500  N21  A1LZ0 7  
A1LZ0 N23 N2  N 0 1 Y N N N N N 14.575 -12.553 -31.200 2.622  1.276  -0.108 N23  A1LZ0 8  
A1LZ0 C26 C7  C 0 1 N N N N N N 6.783  -8.603  -28.865 -5.414 -0.175 0.329  C26  A1LZ0 9  
A1LZ0 C29 C8  C 0 1 N N N N N N 8.743  -9.845  -27.860 -3.436 0.400  1.661  C29  A1LZ0 10 
A1LZ0 C01 C9  C 0 1 Y N N N N N 11.394 -11.754 -29.150 -0.135 -0.958 0.727  C01  A1LZ0 11 
A1LZ0 C02 C10 C 0 1 Y N N N N N 12.064 -11.704 -27.833 0.539  -2.177 0.634  C02  A1LZ0 12 
A1LZ0 C03 C11 C 0 1 Y N N N N N 13.510 -11.946 -27.745 1.887  -2.185 0.295  C03  A1LZ0 13 
A1LZ0 C04 C12 C 0 1 Y N N N N N 14.321 -12.240 -29.020 2.518  -0.942 0.058  C04  A1LZ0 14 
A1LZ0 C05 C13 C 0 1 Y N N N N N 13.673 -12.277 -30.253 1.763  0.242  0.174  C05  A1LZ0 15 
A1LZ0 C06 C14 C 0 1 Y N N N N N 15.658 -12.496 -29.256 3.831  -0.565 -0.297 C06  A1LZ0 16 
A1LZ0 C08 C15 C 0 1 N N N N N N 14.165 -11.879 -26.366 2.638  -3.454 0.186  C08  A1LZ0 17 
A1LZ0 C09 C16 C 0 1 N N N N N N 16.782 -12.567 -28.226 4.984  -1.508 -0.528 C09  A1LZ0 18 
A1LZ0 C10 C17 C 0 1 N N N N N N 17.347 -11.173 -27.980 5.353  -1.507 -2.013 C10  A1LZ0 19 
A1LZ0 C11 C18 C 0 1 N N N N N N 17.884 -13.503 -28.726 6.189  -1.053 0.297  C11  A1LZ0 20 
A1LZ0 C18 C19 C 0 1 Y N N N N N 12.956 -13.085 -33.152 1.036  3.050  -0.531 C18  A1LZ0 21 
A1LZ0 C19 C20 C 0 1 Y N N N N N 14.329 -12.677 -32.627 2.294  2.639  -0.111 C19  A1LZ0 22 
A1LZ0 C27 C21 C 0 1 N N N N N N 4.920  -8.223  -27.322 -7.391 -0.586 -0.942 C27  A1LZ0 23 
A1LZ0 C28 C22 C 0 1 N N N N N N 9.405  -11.217 -27.995 -2.006 0.421  1.111  C28  A1LZ0 24 
A1LZ0 C31 C23 C 0 1 N N N N N N 8.310  -10.065 -30.263 -3.702 -1.900 0.655  C31  A1LZ0 25 
A1LZ0 C32 C24 C 0 1 N N N N N N 9.746  -10.554 -30.302 -2.262 -1.789 0.145  C32  A1LZ0 26 
A1LZ0 C35 C25 C 0 1 N N N N N N 3.985  -9.107  -28.144 -7.141 0.608  -1.865 C35  A1LZ0 27 
A1LZ0 C36 C26 C 0 1 N N N N N N 4.639  -6.746  -27.596 -8.311 -0.162 0.204  C36  A1LZ0 28 
A1LZ0 C37 C27 C 0 1 N N N N N N 4.651  -8.494  -25.842 -8.053 -1.714 -1.736 C37  A1LZ0 29 
A1LZ0 F20 F1  F 0 1 N N N N N N 13.632 -13.019 -36.974 1.330  6.643  -0.118 F20  A1LZ0 30 
A1LZ0 N07 N3  N 0 1 N N N N N N 9.973  -11.523 -29.277 -1.482 -0.951 1.066  N07  A1LZ0 31 
A1LZ0 N22 N4  N 0 1 Y N N N N N 15.821 -12.686 -30.578 3.880  0.734  -0.391 N22  A1LZ0 32 
A1LZ0 N30 N5  N 0 1 N N N N N N 8.023  -9.317  -29.033 -4.232 -0.544 0.861  N30  A1LZ0 33 
A1LZ0 O24 O1  O 0 1 N N N N N N 14.629 -12.912 -25.817 3.262  -3.706 -0.825 O24  A1LZ0 34 
A1LZ0 O25 O2  O 0 1 N N N N N N 14.239 -10.767 -25.778 2.631  -4.330 1.209  O25  A1LZ0 35 
A1LZ0 O33 O3  O 0 1 N N N N N N 6.271  -8.118  -29.818 -5.836 0.951  0.509  O33  A1LZ0 36 
A1LZ0 O34 O4  O 0 1 N N N N N N 6.270  -8.521  -27.561 -6.127 -1.053 -0.401 O34  A1LZ0 37 
A1LZ0 H1  H1  H 0 0 N N N N N N 17.956 -9.971  -26.294 6.066  -3.539 -1.988 H122 A1LZ0 38 
A1LZ0 H2  H2  H 0 0 N N N N N N 16.582 -11.080 -25.964 6.701  -2.553 -3.327 H123 A1LZ0 39 
A1LZ0 H3  H3  H 0 0 N N N N N N 18.251 -11.732 -26.101 7.321  -2.316 -1.676 H121 A1LZ0 40 
A1LZ0 H4  H4  H 0 0 N N N N N N 18.152 -15.607 -29.142 5.628  -2.210 2.025  H133 A1LZ0 41 
A1LZ0 H5  H5  H 0 0 N N N N N N 17.041 -15.252 -27.776 6.719  -0.848 2.375  H132 A1LZ0 42 
A1LZ0 H6  H6  H 0 0 N N N N N N 16.499 -14.987 -29.468 5.002  -0.544 2.022  H131 A1LZ0 43 
A1LZ0 H7  H7  H 0 0 N N N N N N 16.430 -12.085 -33.238 4.207  3.261  0.630  H141 A1LZ0 44 
A1LZ0 H8  H8  H 0 0 N N N N N N 16.024 -12.291 -35.802 3.626  5.653  0.629  H151 A1LZ0 45 
A1LZ0 H9  H9  H 0 0 N N N N N N 11.745 -13.495 -35.025 -0.264 4.714  -0.859 H171 A1LZ0 46 
A1LZ0 H10 H10 H 0 0 N N N N N N 8.022  -9.907  -27.032 -3.424 0.076  2.702  H292 A1LZ0 47 
A1LZ0 H11 H11 H 0 0 N N N N N N 9.532  -9.122  -27.605 -3.873 1.396  1.593  H291 A1LZ0 48 
A1LZ0 H12 H12 H 0 0 N N N N N N 11.494 -11.491 -26.941 0.018  -3.104 0.825  H021 A1LZ0 49 
A1LZ0 H13 H13 H 0 0 N N N N N N 16.378 -12.962 -27.282 4.696  -2.515 -0.226 H091 A1LZ0 50 
A1LZ0 H14 H14 H 0 0 N N N N N N 18.312 -11.070 -28.498 5.725  -0.522 -2.294 H101 A1LZ0 51 
A1LZ0 H15 H15 H 0 0 N N N N N N 16.644 -10.418 -28.361 4.471  -1.745 -2.607 H102 A1LZ0 52 
A1LZ0 H16 H16 H 0 0 N N N N N N 18.200 -13.190 -29.732 6.421  -0.015 0.059  H111 A1LZ0 53 
A1LZ0 H17 H17 H 0 0 N N N N N N 18.743 -13.456 -28.040 7.048  -1.681 0.063  H112 A1LZ0 54 
A1LZ0 H18 H18 H 0 0 N N N N N N 12.153 -13.290 -32.460 0.309  2.321  -0.855 H181 A1LZ0 55 
A1LZ0 H19 H19 H 0 0 N N N N N N 10.211 -11.276 -27.248 -2.010 0.842  0.106  H282 A1LZ0 56 
A1LZ0 H20 H20 H 0 0 N N N N N N 8.644  -11.980 -27.774 -1.376 1.030  1.759  H281 A1LZ0 57 
A1LZ0 H21 H21 H 0 0 N N N N N N 7.637  -10.933 -30.317 -4.312 -2.424 -0.081 H312 A1LZ0 58 
A1LZ0 H22 H22 H 0 0 N N N N N N 8.133  -9.409  -31.128 -3.715 -2.448 1.598  H311 A1LZ0 59 
A1LZ0 H23 H23 H 0 0 N N N N N N 9.946  -11.011 -31.282 -1.817 -2.782 0.092  H321 A1LZ0 60 
A1LZ0 H24 H24 H 0 0 N N N N N N 10.423 -9.701  -30.150 -2.261 -1.337 -0.847 H322 A1LZ0 61 
A1LZ0 H25 H25 H 0 0 N N N N N N 2.941  -8.840  -27.926 -6.670 1.412  -1.299 H353 A1LZ0 62 
A1LZ0 H26 H26 H 0 0 N N N N N N 4.186  -8.956  -29.215 -6.486 0.306  -2.681 H351 A1LZ0 63 
A1LZ0 H27 H27 H 0 0 N N N N N N 4.155  -10.162 -27.884 -8.090 0.958  -2.271 H352 A1LZ0 64 
A1LZ0 H28 H28 H 0 0 N N N N N N 3.577  -6.532  -27.403 -9.260 0.188  -0.202 H363 A1LZ0 65 
A1LZ0 H29 H29 H 0 0 N N N N N N 5.263  -6.126  -26.936 -8.489 -1.013 0.861  H361 A1LZ0 66 
A1LZ0 H30 H30 H 0 0 N N N N N N 4.874  -6.517  -28.646 -7.840 0.642  0.770  H362 A1LZ0 67 
A1LZ0 H31 H31 H 0 0 N N N N N N 3.598  -8.271  -25.613 -7.397 -2.017 -2.553 H373 A1LZ0 68 
A1LZ0 H32 H32 H 0 0 N N N N N N 4.859  -9.551  -25.619 -8.231 -2.565 -1.079 H372 A1LZ0 69 
A1LZ0 H33 H33 H 0 0 N N N N N N 5.303  -7.855  -25.228 -9.002 -1.364 -2.143 H371 A1LZ0 70 
A1LZ0 H34 H34 H 0 1 N N N N N N 14.669 -10.880 -24.938 3.136  -5.146 1.092  H1   A1LZ0 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 
A1LZ0 C01 C02 DOUB Y N 1  
A1LZ0 C01 N07 SING N N 2  
A1LZ0 C01 N21 SING Y N 3  
A1LZ0 C02 C03 SING Y N 4  
A1LZ0 C03 C04 DOUB Y N 5  
A1LZ0 C03 C08 SING N N 6  
A1LZ0 C04 C05 SING Y N 7  
A1LZ0 C04 C06 SING Y N 8  
A1LZ0 C05 N21 DOUB Y N 9  
A1LZ0 C05 N23 SING Y N 10 
A1LZ0 C06 C09 SING N N 11 
A1LZ0 C06 N22 DOUB Y N 12 
A1LZ0 C08 O24 DOUB N N 13 
A1LZ0 C08 O25 SING N N 14 
A1LZ0 C09 C10 SING N N 15 
A1LZ0 C09 C11 SING N N 16 
A1LZ0 C10 C12 SING N N 17 
A1LZ0 C11 C13 SING N N 18 
A1LZ0 C14 C15 DOUB Y N 19 
A1LZ0 C14 C19 SING Y N 20 
A1LZ0 C15 C16 SING Y N 21 
A1LZ0 C16 C17 DOUB Y N 22 
A1LZ0 C16 F20 SING N N 23 
A1LZ0 C17 C18 SING Y N 24 
A1LZ0 C18 C19 DOUB Y N 25 
A1LZ0 C19 N23 SING N N 26 
A1LZ0 N22 N23 SING Y N 27 
A1LZ0 C28 C29 SING N N 28 
A1LZ0 C29 N30 SING N N 29 
A1LZ0 N30 C31 SING N N 30 
A1LZ0 C31 C32 SING N N 31 
A1LZ0 N07 C28 SING N N 32 
A1LZ0 N07 C32 SING N N 33 
A1LZ0 N30 C26 SING N N 34 
A1LZ0 C26 O33 DOUB N N 35 
A1LZ0 C26 O34 SING N N 36 
A1LZ0 O34 C27 SING N N 37 
A1LZ0 C27 C35 SING N N 38 
A1LZ0 C27 C36 SING N N 39 
A1LZ0 C27 C37 SING N N 40 
A1LZ0 C12 H1  SING N N 41 
A1LZ0 C12 H2  SING N N 42 
A1LZ0 C12 H3  SING N N 43 
A1LZ0 C13 H4  SING N N 44 
A1LZ0 C13 H5  SING N N 45 
A1LZ0 C13 H6  SING N N 46 
A1LZ0 C14 H7  SING N N 47 
A1LZ0 C15 H8  SING N N 48 
A1LZ0 C17 H9  SING N N 49 
A1LZ0 C29 H10 SING N N 50 
A1LZ0 C29 H11 SING N N 51 
A1LZ0 C02 H12 SING N N 52 
A1LZ0 C09 H13 SING N N 53 
A1LZ0 C10 H14 SING N N 54 
A1LZ0 C10 H15 SING N N 55 
A1LZ0 C11 H16 SING N N 56 
A1LZ0 C11 H17 SING N N 57 
A1LZ0 C18 H18 SING N N 58 
A1LZ0 C28 H19 SING N N 59 
A1LZ0 C28 H20 SING N N 60 
A1LZ0 C31 H21 SING N N 61 
A1LZ0 C31 H22 SING N N 62 
A1LZ0 C32 H23 SING N N 63 
A1LZ0 C32 H24 SING N N 64 
A1LZ0 C35 H25 SING N N 65 
A1LZ0 C35 H26 SING N N 66 
A1LZ0 C35 H27 SING N N 67 
A1LZ0 C36 H28 SING N N 68 
A1LZ0 C36 H29 SING N N 69 
A1LZ0 C36 H30 SING N N 70 
A1LZ0 C37 H31 SING N N 71 
A1LZ0 C37 H32 SING N N 72 
A1LZ0 C37 H33 SING N N 73 
A1LZ0 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 
A1LZ0 InChI            InChI                1.06  "InChI=1S/C27H34FN5O4/c1-6-17(7-2)23-22-20(25(34)35)16-21(29-24(22)33(30-23)19-10-8-18(28)9-11-19)31-12-14-32(15-13-31)26(36)37-27(3,4)5/h8-11,16-17H,6-7,12-15H2,1-5H3,(H,34,35)" 
A1LZ0 InChIKey         InChI                1.06  INLRCMPKVUBZEU-UHFFFAOYSA-N                                                                                                                                                        
A1LZ0 SMILES_CANONICAL CACTVS               3.385 "CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OC(C)(C)C"                                                                                                              
A1LZ0 SMILES           CACTVS               3.385 "CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OC(C)(C)C"                                                                                                              
A1LZ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)N4CCN(CC4)C(=O)OC(C)(C)C)C(=O)O"                                                                                                              
A1LZ0 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)N4CCN(CC4)C(=O)OC(C)(C)C)C(=O)O"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1LZ0 
_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        "1-(4-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-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 
A1LZ0 "Create component" 2024-04-01 PDBJ 
A1LZ0 "Initial release"  2025-04-02 RCSB 
# 
