data_A1LZY
# 
_chem_comp.id                                    A1LZY 
_chem_comp.name                                  "1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-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                               "C30 H29 F N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-31 
_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                        528.574 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZY 
_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        8YT9 
_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 
A1LZY C01 C1  C 0 1 Y N N N N N 19.385 -11.765 -30.098 -1.164 -1.979 0.038  C01  A1LZY 1  
A1LZY C02 C2  C 0 1 Y N N N N N 19.826 -11.733 -28.777 -2.369 -2.655 -0.138 C02  A1LZY 2  
A1LZY C03 C3  C 0 1 Y N N N N N 21.154 -12.044 -28.509 -3.552 -1.928 -0.230 C03  A1LZY 3  
A1LZY C04 C4  C 0 1 Y N N N N N 21.971 -12.370 -29.598 -3.470 -0.519 -0.140 C04  A1LZY 4  
A1LZY C05 C5  C 0 1 Y N N N N N 21.438 -12.378 -30.891 -2.209 0.083  0.038  C05  A1LZY 5  
A1LZY C06 C6  C 0 1 Y N N N N N 23.356 -12.728 -29.796 -4.424 0.520  -0.189 C06  A1LZY 6  
A1LZY C07 C7  C 0 1 N N N N N N 21.667 -11.949 -27.083 -4.852 -2.606 -0.417 C07  A1LZY 7  
A1LZY C08 C8  C 0 1 N N N N N N 24.478 -12.901 -28.775 -5.910 0.341  -0.367 C08  A1LZY 8  
A1LZY C09 C9  C 0 1 N N N N N N 24.968 -11.496 -28.431 -6.643 0.921  0.845  C09  A1LZY 9  
A1LZY C10 C10 C 0 1 N N N N N N 25.555 -13.819 -29.374 -6.363 1.071  -1.634 C10  A1LZY 10 
A1LZY C11 C11 C 0 1 N N N N N N 25.993 -11.512 -27.307 -6.286 0.110  2.092  C11  A1LZY 11 
A1LZY C12 C12 C 0 1 N N N N N N 25.092 -15.283 -29.497 -5.750 0.391  -2.860 C12  A1LZY 12 
A1LZY C13 C13 C 0 1 Y N N N N N 21.272 -13.309 -33.868 -1.585 3.651  -0.382 C13  A1LZY 13 
A1LZY C14 C14 C 0 1 Y N N N N N 21.323 -13.356 -35.240 -0.619 4.624  -0.215 C14  A1LZY 14 
A1LZY C15 C15 C 0 1 Y N N N N N 22.440 -12.902 -35.925 0.481  4.378  0.589  C15  A1LZY 15 
A1LZY C16 C16 C 0 1 Y N N N N N 23.528 -12.395 -35.232 0.615  3.157  1.228  C16  A1LZY 16 
A1LZY C17 C17 C 0 1 Y N N N N N 23.488 -12.358 -33.862 -0.349 2.181  1.064  C17  A1LZY 17 
A1LZY C18 C18 C 0 1 Y N N N N N 22.361 -12.830 -33.169 -1.452 2.426  0.258  C18  A1LZY 18 
A1LZY C26 C19 C 0 1 N N N N N N 17.670 -11.331 -31.618 1.196  -1.948 0.312  C26  A1LZY 19 
A1LZY C27 C20 C 0 1 N N N N N N 17.223 -9.894  -31.796 2.379  -2.913 0.398  C27  A1LZY 20 
A1LZY C28 C21 C 0 1 Y N N N N N 17.410 -9.338  -33.197 3.653  -2.131 0.587  C28  A1LZY 21 
A1LZY C29 C22 C 0 1 Y N N N N N 17.479 -9.996  -34.449 4.198  -1.777 1.765  C29  A1LZY 22 
A1LZY C31 C23 C 0 1 Y N N N N N 17.717 -7.900  -34.789 5.461  -1.037 0.158  C31  A1LZY 23 
A1LZY C33 C24 C 0 1 Y N N N N N 17.913 -6.644  -35.611 6.565  -0.380 -0.573 C33  A1LZY 24 
A1LZY C34 C25 C 0 1 Y N N N N N 18.267 -6.770  -36.941 7.587  0.261  0.130  C34  A1LZY 25 
A1LZY C35 C26 C 0 1 Y N N N N N 18.447 -5.636  -37.724 8.615  0.872  -0.558 C35  A1LZY 26 
A1LZY C36 C27 C 0 1 Y N N N N N 18.261 -4.380  -37.155 8.634  0.851  -1.941 C36  A1LZY 27 
A1LZY C37 C28 C 0 1 Y N N N N N 17.901 -4.270  -35.826 7.624  0.218  -2.644 C37  A1LZY 28 
A1LZY C38 C29 C 0 1 Y N N N N N 17.723 -5.394  -35.046 6.594  -0.403 -1.968 C38  A1LZY 29 
A1LZY C39 C30 C 0 1 N N N N N N 17.393 -11.481 -34.829 3.649  -2.089 3.134  C39  A1LZY 30 
A1LZY F19 F1  F 0 1 N N N N N N 22.420 -12.974 -37.283 1.425  5.331  0.750  F19  A1LZY 31 
A1LZY N20 N1  N 0 1 Y N N N N N 20.141 -12.083 -31.126 -1.117 -0.663 0.119  N20  A1LZY 32 
A1LZY N21 N2  N 0 1 Y N N N N N 23.534 -12.916 -31.066 -3.806 1.659  -0.053 N21  A1LZY 33 
A1LZY N22 N3  N 0 1 Y N N N N N 22.402 -12.730 -31.741 -2.432 1.437  0.090  N22  A1LZY 34 
A1LZY N32 N4  N 0 1 Y N N N N N 17.561 -8.007  -33.487 4.449  -1.668 -0.389 N32  A1LZY 35 
A1LZY O23 O1  O 0 1 N N N N N N 21.491 -10.856 -26.468 -5.756 -2.412 0.370  O23  A1LZY 36 
A1LZY O24 O2  O 0 1 N N N N N N 22.274 -12.892 -26.537 -5.033 -3.439 -1.460 O24  A1LZY 37 
A1LZY O25 O3  O 0 1 N N N N N N 18.031 -11.472 -30.297 -0.012 -2.690 0.133  O25  A1LZY 38 
A1LZY O30 O4  O 0 1 Y N N N N N 17.672 -9.084  -35.352 5.327  -1.091 1.495  O30  A1LZY 39 
A1LZY H1  H1  H 0 0 N N N N N N 19.149 -11.472 -27.977 -2.386 -3.733 -0.202 H021 A1LZY 40 
A1LZY H2  H2  H 0 0 N N N N N N 24.070 -13.372 -27.868 -6.140 -0.720 -0.457 H081 A1LZY 41 
A1LZY H3  H3  H 0 0 N N N N N N 25.428 -11.051 -29.326 -6.343 1.959  0.988  H091 A1LZY 42 
A1LZY H4  H4  H 0 0 N N N N N N 24.108 -10.886 -28.119 -7.719 0.873  0.675  H092 A1LZY 43 
A1LZY H5  H5  H 0 0 N N N N N N 25.815 -13.448 -30.376 -7.450 1.036  -1.704 H101 A1LZY 44 
A1LZY H6  H6  H 0 0 N N N N N N 26.445 -13.785 -28.728 -6.034 2.109  -1.592 H102 A1LZY 45 
A1LZY H7  H7  H 0 0 N N N N N N 26.318 -10.483 -27.092 -6.509 -0.943 1.917  H111 A1LZY 46 
A1LZY H8  H8  H 0 0 N N N N N N 25.541 -11.950 -26.405 -5.224 0.225  2.309  H112 A1LZY 47 
A1LZY H9  H9  H 0 0 N N N N N N 26.861 -12.115 -27.611 -6.872 0.469  2.938  H113 A1LZY 48 
A1LZY H10 H10 H 0 0 N N N N N N 25.901 -15.889 -29.930 -6.136 -0.625 -2.944 H121 A1LZY 49 
A1LZY H11 H11 H 0 0 N N N N N N 24.836 -15.672 -28.500 -6.012 0.954  -3.756 H123 A1LZY 50 
A1LZY H12 H12 H 0 0 N N N N N N 24.207 -15.334 -30.149 -4.666 0.360  -2.754 H122 A1LZY 51 
A1LZY H13 H13 H 0 0 N N N N N N 20.390 -13.643 -33.342 -2.445 3.845  -1.006 H131 A1LZY 52 
A1LZY H14 H14 H 0 0 N N N N N N 20.483 -13.751 -35.792 -0.721 5.577  -0.713 H141 A1LZY 53 
A1LZY H15 H15 H 0 0 N N N N N N 24.396 -12.034 -35.764 1.474  2.967  1.855  H161 A1LZY 54 
A1LZY H16 H16 H 0 0 N N N N N N 24.329 -11.963 -33.312 -0.243 1.228  1.561  H171 A1LZY 55 
A1LZY H17 H17 H 0 0 N N N N N N 18.529 -11.544 -32.271 1.133  -1.368 1.233  H261 A1LZY 56 
A1LZY H18 H18 H 0 0 N N N N N N 16.846 -12.017 -31.861 1.337  -1.274 -0.533 H262 A1LZY 57 
A1LZY H19 H19 H 0 0 N N N N N N 17.799 -9.267  -31.099 2.238  -3.587 1.243  H271 A1LZY 58 
A1LZY H20 H20 H 0 0 N N N N N N 16.154 -9.834  -31.544 2.443  -3.493 -0.522 H272 A1LZY 59 
A1LZY H21 H21 H 0 0 N N N N N N 18.404 -7.751  -37.372 7.573  0.279  1.210  H341 A1LZY 60 
A1LZY H22 H22 H 0 0 N N N N N N 18.728 -5.729  -38.763 9.406  1.368  -0.016 H351 A1LZY 61 
A1LZY H23 H23 H 0 0 N N N N N N 18.398 -3.491  -37.753 9.441  1.331  -2.475 H361 A1LZY 62 
A1LZY H24 H24 H 0 0 N N N N N N 17.757 -3.292  -35.392 7.645  0.205  -3.724 H371 A1LZY 63 
A1LZY H25 H25 H 0 0 N N N N N N 17.439 -5.300  -34.008 5.808  -0.900 -2.517 H381 A1LZY 64 
A1LZY H26 H26 H 0 0 N N N N N N 17.517 -11.590 -35.917 4.053  -3.040 3.479  H393 A1LZY 65 
A1LZY H27 H27 H 0 0 N N N N N N 18.188 -12.038 -34.312 3.935  -1.299 3.829  H391 A1LZY 66 
A1LZY H28 H28 H 0 0 N N N N N N 16.412 -11.879 -34.531 2.562  -2.152 3.083  H392 A1LZY 67 
A1LZY H29 H29 H 0 1 N N N N N N 22.541 -12.634 -25.663 -5.900 -3.859 -1.541 H1   A1LZY 68 
# 
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 
A1LZY C01 C02 DOUB Y N 1  
A1LZY C01 N20 SING Y N 2  
A1LZY C02 C03 SING Y N 3  
A1LZY C03 C04 DOUB Y N 4  
A1LZY C03 C07 SING N N 5  
A1LZY C04 C05 SING Y N 6  
A1LZY C04 C06 SING Y N 7  
A1LZY C05 N20 DOUB Y N 8  
A1LZY C05 N22 SING Y N 9  
A1LZY C06 C08 SING N N 10 
A1LZY C06 N21 DOUB Y N 11 
A1LZY C07 O23 DOUB N N 12 
A1LZY C07 O24 SING N N 13 
A1LZY C08 C09 SING N N 14 
A1LZY C08 C10 SING N N 15 
A1LZY C09 C11 SING N N 16 
A1LZY C10 C12 SING N N 17 
A1LZY C13 C14 DOUB Y N 18 
A1LZY C13 C18 SING Y N 19 
A1LZY C14 C15 SING Y N 20 
A1LZY C15 C16 DOUB Y N 21 
A1LZY C15 F19 SING N N 22 
A1LZY C16 C17 SING Y N 23 
A1LZY C17 C18 DOUB Y N 24 
A1LZY C18 N22 SING N N 25 
A1LZY N21 N22 SING Y N 26 
A1LZY O25 C26 SING N N 27 
A1LZY C27 C28 SING N N 28 
A1LZY C29 O30 SING Y N 29 
A1LZY O30 C31 SING Y N 30 
A1LZY C31 N32 DOUB Y N 31 
A1LZY C28 C29 DOUB Y N 32 
A1LZY C28 N32 SING Y N 33 
A1LZY C31 C33 SING N N 34 
A1LZY C34 C35 DOUB Y N 35 
A1LZY C35 C36 SING Y N 36 
A1LZY C36 C37 DOUB Y N 37 
A1LZY C37 C38 SING Y N 38 
A1LZY C33 C34 SING Y N 39 
A1LZY C33 C38 DOUB Y N 40 
A1LZY C29 C39 SING N N 41 
A1LZY C26 C27 SING N N 42 
A1LZY C01 O25 SING N N 43 
A1LZY C02 H1  SING N N 44 
A1LZY C08 H2  SING N N 45 
A1LZY C09 H3  SING N N 46 
A1LZY C09 H4  SING N N 47 
A1LZY C10 H5  SING N N 48 
A1LZY C10 H6  SING N N 49 
A1LZY C11 H7  SING N N 50 
A1LZY C11 H8  SING N N 51 
A1LZY C11 H9  SING N N 52 
A1LZY C12 H10 SING N N 53 
A1LZY C12 H11 SING N N 54 
A1LZY C12 H12 SING N N 55 
A1LZY C13 H13 SING N N 56 
A1LZY C14 H14 SING N N 57 
A1LZY C16 H15 SING N N 58 
A1LZY C17 H16 SING N N 59 
A1LZY C26 H17 SING N N 60 
A1LZY C26 H18 SING N N 61 
A1LZY C27 H19 SING N N 62 
A1LZY C27 H20 SING N N 63 
A1LZY C34 H21 SING N N 64 
A1LZY C35 H22 SING N N 65 
A1LZY C36 H23 SING N N 66 
A1LZY C37 H24 SING N N 67 
A1LZY C38 H25 SING N N 68 
A1LZY C39 H26 SING N N 69 
A1LZY C39 H27 SING N N 70 
A1LZY C39 H28 SING N N 71 
A1LZY O24 H29 SING N N 72 
# 
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 
A1LZY InChI            InChI                1.06  "InChI=1S/C30H29FN4O4/c1-4-19(5-2)27-26-23(30(36)37)17-25(33-28(26)35(34-27)22-13-11-21(31)12-14-22)38-16-15-24-18(3)39-29(32-24)20-9-7-6-8-10-20/h6-14,17,19H,4-5,15-16H2,1-3H3,(H,36,37)" 
A1LZY InChIKey         InChI                1.06  JDOHALGTPNADID-UHFFFAOYSA-N                                                                                                                                                                 
A1LZY SMILES_CANONICAL CACTVS               3.385 "CCC(CC)c1nn(c2ccc(F)cc2)c3nc(OCCc4nc(oc4C)c5ccccc5)cc(C(O)=O)c13"                                                                                                                          
A1LZY SMILES           CACTVS               3.385 "CCC(CC)c1nn(c2ccc(F)cc2)c3nc(OCCc4nc(oc4C)c5ccccc5)cc(C(O)=O)c13"                                                                                                                          
A1LZY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)OCCc4c(oc(n4)c5ccccc5)C)C(=O)O"                                                                                                                        
A1LZY SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)OCCc4c(oc(n4)c5ccccc5)C)C(=O)O"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1LZY 
_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-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-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 
A1LZY "Create component" 2024-03-31 PDBJ 
A1LZY "Initial release"  2025-04-02 RCSB 
# 
