data_A1LZ9
# 
_chem_comp.id                                    A1LZ9 
_chem_comp.name                                  "1-(4-fluorophenyl)-6-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]ethyl]-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                               "C31 H31 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                     2024-04-06 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        542.601 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZ9 
_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        8YWU 
_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 
A1LZ9 C01 C1  C 0 1 Y N N N N N 19.282 -12.855 -30.271 -1.135 1.263  -0.621 C01  A1LZ9 1  
A1LZ9 C02 C2  C 0 1 Y N N N N N 19.782 -12.792 -28.973 -1.983 2.357  -0.686 C02  A1LZ9 2  
A1LZ9 C03 C3  C 0 1 Y N N N N N 21.132 -13.095 -28.736 -3.355 2.170  -0.520 C03  A1LZ9 3  
A1LZ9 C04 C4  C 0 1 Y N N N N N 21.933 -13.437 -29.838 -3.817 0.855  -0.289 C04  A1LZ9 4  
A1LZ9 C05 C5  C 0 1 Y N N N N N 21.336 -13.468 -31.112 -2.881 -0.198 -0.239 C05  A1LZ9 5  
A1LZ9 C06 C6  C 0 1 Y N N N N N 23.303 -13.804 -30.097 -5.092 0.289  -0.080 C06  A1LZ9 6  
A1LZ9 C07 C7  C 0 1 N N N N N N 17.823 -12.528 -30.518 0.347  1.470  -0.801 C07  A1LZ9 7  
A1LZ9 C08 C8  C 0 1 N N N N N N 21.673 -12.947 -27.321 -4.293 3.309  -0.582 C08  A1LZ9 8  
A1LZ9 C09 C9  C 0 1 N N N N N N 24.447 -13.938 -29.093 -6.396 1.044  -0.052 C09  A1LZ9 9  
A1LZ9 C10 C10 C 0 1 N N N N N N 25.528 -14.925 -29.584 -7.316 0.515  -1.153 C10  A1LZ9 10 
A1LZ9 C11 C11 C 0 1 N N N N N N 25.070 -12.561 -28.854 -7.067 0.852  1.309  C11  A1LZ9 11 
A1LZ9 C12 C12 C 0 1 N N N N N N 25.049 -16.345 -29.933 -6.702 0.820  -2.521 C12  A1LZ9 12 
A1LZ9 C13 C13 C 0 1 N N N N N N 25.756 -12.454 -27.502 -6.220 1.520  2.395  C13  A1LZ9 13 
A1LZ9 C14 C14 C 0 1 Y N N N N N 20.997 -14.434 -34.064 -3.650 -3.539 1.004  C14  A1LZ9 14 
A1LZ9 C15 C15 C 0 1 Y N N N N N 20.973 -14.490 -35.443 -3.129 -4.812 1.127  C15  A1LZ9 15 
A1LZ9 C16 C16 C 0 1 Y N N N N N 22.071 -14.070 -36.188 -2.033 -5.188 0.369  C16  A1LZ9 16 
A1LZ9 C17 C17 C 0 1 Y N N N N N 23.190 -13.579 -35.559 -1.457 -4.289 -0.513 C17  A1LZ9 17 
A1LZ9 C18 C18 C 0 1 Y N N N N N 23.209 -13.517 -34.178 -1.975 -3.015 -0.639 C18  A1LZ9 18 
A1LZ9 C19 C19 C 0 1 Y N N N N N 22.124 -13.961 -33.426 -3.074 -2.636 0.120  C19  A1LZ9 19 
A1LZ9 C26 C20 C 0 1 N N N N N N 17.694 -11.155 -31.152 1.093  0.891  0.402  C26  A1LZ9 20 
A1LZ9 C28 C21 C 0 1 N N N N N N 15.973 -10.079 -32.285 3.291  0.579  1.306  C28  A1LZ9 21 
A1LZ9 C29 C22 C 0 1 Y N N N N N 16.682 -9.889  -33.623 4.748  0.840  1.022  C29  A1LZ9 22 
A1LZ9 C30 C23 C 0 1 Y N N N N N 17.192 -10.797 -34.579 5.441  1.936  1.380  C30  A1LZ9 23 
A1LZ9 C32 C24 C 0 1 Y N N N N N 17.531 -8.824  -35.302 6.769  0.581  0.318  C32  A1LZ9 24 
A1LZ9 C34 C25 C 0 1 Y N N N N N 17.940 -7.695  -36.214 7.973  0.002  -0.314 C34  A1LZ9 25 
A1LZ9 C35 C26 C 0 1 Y N N N N N 18.463 -7.994  -37.465 9.178  0.707  -0.304 C35  A1LZ9 26 
A1LZ9 C36 C27 C 0 1 Y N N N N N 18.819 -6.955  -38.304 10.298 0.160  -0.895 C36  A1LZ9 27 
A1LZ9 C37 C28 C 0 1 Y N N N N N 18.628 -5.645  -37.877 10.229 -1.084 -1.497 C37  A1LZ9 28 
A1LZ9 C38 C29 C 0 1 Y N N N N N 18.096 -5.348  -36.642 9.038  -1.787 -1.511 C38  A1LZ9 29 
A1LZ9 C39 C30 C 0 1 Y N N N N N 17.742 -6.385  -35.797 7.912  -1.255 -0.918 C39  A1LZ9 30 
A1LZ9 C40 C31 C 0 1 N N N N N N 17.236 -12.322 -34.562 4.906  3.125  2.136  C40  A1LZ9 31 
A1LZ9 F20 F1  F 0 1 N N N N N N 22.044 -14.137 -37.550 -1.525 -6.434 0.490  F20  A1LZ9 32 
A1LZ9 N21 N1  N 0 1 Y N N N N N 20.041 -13.190 -31.297 -1.590 0.049  -0.400 N21  A1LZ9 33 
A1LZ9 N22 N2  N 0 1 Y N N N N N 23.419 -14.019 -31.382 -4.955 -0.997 0.084  N22  A1LZ9 34 
A1LZ9 N23 N3  N 0 1 Y N N N N N 22.267 -13.836 -31.996 -3.602 -1.344 -0.006 N23  A1LZ9 35 
A1LZ9 N33 N4  N 0 1 Y N N N N N 16.919 -8.666  -34.143 5.585  0.017  0.373  N33  A1LZ9 36 
A1LZ9 O24 O1  O 0 1 N N N N N N 21.462 -11.824 -26.763 -5.220 3.290  -1.367 O24  A1LZ9 37 
A1LZ9 O25 O2  O 0 1 N N N N N N 22.361 -13.813 -26.739 -4.122 4.369  0.233  O25  A1LZ9 38 
A1LZ9 O27 O3  O 0 1 N N N N N N 16.430 -11.258 -31.739 2.498  1.087  0.231  O27  A1LZ9 39 
A1LZ9 O31 O4  O 0 1 Y N N N N N 17.689 -10.089 -35.546 6.704  1.773  0.937  O31  A1LZ9 40 
A1LZ9 H1  H1  H 0 0 N N N N N N 19.136 -12.512 -28.154 -1.586 3.345  -0.864 H021 A1LZ9 41 
A1LZ9 H2  H2  H 0 0 N N N N N N 17.391 -13.282 -31.192 0.676  0.966  -1.710 H071 A1LZ9 42 
A1LZ9 H3  H3  H 0 0 N N N N N N 17.281 -12.539 -29.561 0.557  2.537  -0.880 H072 A1LZ9 43 
A1LZ9 H4  H4  H 0 0 N N N N N N 24.040 -14.311 -28.142 -6.205 2.105  -0.216 H091 A1LZ9 44 
A1LZ9 H5  H5  H 0 0 N N N N N N 25.988 -14.496 -30.486 -7.435 -0.563 -1.041 H101 A1LZ9 45 
A1LZ9 H6  H6  H 0 0 N N N N N N 26.286 -15.013 -28.792 -8.290 0.998  -1.076 H102 A1LZ9 46 
A1LZ9 H7  H7  H 0 0 N N N N N N 25.813 -12.370 -29.642 -8.059 1.305  1.293  H111 A1LZ9 47 
A1LZ9 H8  H8  H 0 0 N N N N N N 24.276 -11.802 -28.907 -7.157 -0.213 1.523  H112 A1LZ9 48 
A1LZ9 H9  H9  H 0 0 N N N N N N 25.905 -16.949 -30.268 -7.396 0.519  -3.306 H121 A1LZ9 49 
A1LZ9 H10 H10 H 0 0 N N N N N N 24.598 -16.809 -29.043 -6.506 1.889  -2.601 H123 A1LZ9 50 
A1LZ9 H11 H11 H 0 0 N N N N N N 24.301 -16.292 -30.738 -5.768 0.270  -2.631 H122 A1LZ9 51 
A1LZ9 H12 H12 H 0 0 N N N N N N 26.184 -11.447 -27.386 -5.207 1.120  2.362  H131 A1LZ9 52 
A1LZ9 H13 H13 H 0 0 N N N N N N 25.022 -12.635 -26.703 -6.191 2.596  2.222  H132 A1LZ9 53 
A1LZ9 H14 H14 H 0 0 N N N N N N 26.559 -13.203 -27.438 -6.659 1.321  3.372  H133 A1LZ9 54 
A1LZ9 H15 H15 H 0 0 N N N N N N 20.141 -14.758 -33.490 -4.508 -3.247 1.592  H141 A1LZ9 55 
A1LZ9 H16 H16 H 0 0 N N N N N N 20.094 -14.863 -35.948 -3.576 -5.514 1.814  H151 A1LZ9 56 
A1LZ9 H17 H17 H 0 0 N N N N N N 24.041 -13.247 -36.135 -0.602 -4.584 -1.103 H171 A1LZ9 57 
A1LZ9 H18 H18 H 0 0 N N N N N N 24.078 -13.119 -33.675 -1.525 -2.314 -1.326 H181 A1LZ9 58 
A1LZ9 H19 H19 H 0 0 N N N N N N 18.477 -10.981 -31.904 0.763  1.394  1.311  H261 A1LZ9 59 
A1LZ9 H20 H20 H 0 0 N N N N N N 17.726 -10.355 -30.397 0.882  -0.176 0.481  H262 A1LZ9 60 
A1LZ9 H21 H21 H 0 0 N N N N N N 16.206 -9.239  -31.614 3.126  -0.494 1.404  H282 A1LZ9 61 
A1LZ9 H22 H22 H 0 0 N N N N N N 14.885 -10.134 -32.441 3.007  1.076  2.234  H281 A1LZ9 62 
A1LZ9 H23 H23 H 0 0 N N N N N N 18.589 -9.020  -37.777 9.233  1.678  0.165  H351 A1LZ9 63 
A1LZ9 H24 H24 H 0 0 N N N N N N 19.240 -7.157  -39.278 11.231 0.704  -0.888 H361 A1LZ9 64 
A1LZ9 H25 H25 H 0 0 N N N N N N 18.906 -4.835  -38.535 11.109 -1.507 -1.959 H371 A1LZ9 65 
A1LZ9 H26 H26 H 0 0 N N N N N N 17.957 -4.321  -36.338 8.990  -2.757 -1.983 H381 A1LZ9 66 
A1LZ9 H27 H27 H 0 0 N N N N N N 17.317 -6.178  -34.826 6.984  -1.807 -0.925 H391 A1LZ9 67 
A1LZ9 H28 H28 H 0 0 N N N N N N 17.739 -12.685 -35.471 5.031  2.961  3.206  H403 A1LZ9 68 
A1LZ9 H29 H29 H 0 0 N N N N N N 17.790 -12.663 -33.675 5.452  4.020  1.839  H401 A1LZ9 69 
A1LZ9 H30 H30 H 0 0 N N N N N N 16.210 -12.718 -34.528 3.848  3.253  1.909  H402 A1LZ9 70 
A1LZ9 H31 H31 H 0 1 N N N N N N 22.648 -13.477 -25.898 -4.761 5.090  0.156  H1   A1LZ9 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 
A1LZ9 C01 C02 DOUB Y N 1  
A1LZ9 C01 C07 SING N N 2  
A1LZ9 C01 N21 SING Y N 3  
A1LZ9 C02 C03 SING Y N 4  
A1LZ9 C03 C04 DOUB Y N 5  
A1LZ9 C03 C08 SING N N 6  
A1LZ9 C04 C05 SING Y N 7  
A1LZ9 C04 C06 SING Y N 8  
A1LZ9 C05 N21 DOUB Y N 9  
A1LZ9 C05 N23 SING Y N 10 
A1LZ9 C06 C09 SING N N 11 
A1LZ9 C06 N22 DOUB Y N 12 
A1LZ9 C08 O24 DOUB N N 13 
A1LZ9 C08 O25 SING N N 14 
A1LZ9 C09 C10 SING N N 15 
A1LZ9 C09 C11 SING N N 16 
A1LZ9 C10 C12 SING N N 17 
A1LZ9 C11 C13 SING N N 18 
A1LZ9 C14 C15 DOUB Y N 19 
A1LZ9 C14 C19 SING Y N 20 
A1LZ9 C15 C16 SING Y N 21 
A1LZ9 C16 C17 DOUB Y N 22 
A1LZ9 C16 F20 SING N N 23 
A1LZ9 C17 C18 SING Y N 24 
A1LZ9 C18 C19 DOUB Y N 25 
A1LZ9 C19 N23 SING N N 26 
A1LZ9 N22 N23 SING Y N 27 
A1LZ9 C26 O27 SING N N 28 
A1LZ9 C28 C29 SING N N 29 
A1LZ9 C30 O31 SING Y N 30 
A1LZ9 O31 C32 SING Y N 31 
A1LZ9 C32 N33 DOUB Y N 32 
A1LZ9 C29 C30 DOUB Y N 33 
A1LZ9 C29 N33 SING Y N 34 
A1LZ9 C32 C34 SING N N 35 
A1LZ9 C35 C36 DOUB Y N 36 
A1LZ9 C36 C37 SING Y N 37 
A1LZ9 C37 C38 DOUB Y N 38 
A1LZ9 C38 C39 SING Y N 39 
A1LZ9 C34 C35 SING Y N 40 
A1LZ9 C34 C39 DOUB Y N 41 
A1LZ9 C30 C40 SING N N 42 
A1LZ9 C07 C26 SING N N 43 
A1LZ9 O27 C28 SING N N 44 
A1LZ9 C02 H1  SING N N 45 
A1LZ9 C07 H2  SING N N 46 
A1LZ9 C07 H3  SING N N 47 
A1LZ9 C09 H4  SING N N 48 
A1LZ9 C10 H5  SING N N 49 
A1LZ9 C10 H6  SING N N 50 
A1LZ9 C11 H7  SING N N 51 
A1LZ9 C11 H8  SING N N 52 
A1LZ9 C12 H9  SING N N 53 
A1LZ9 C12 H10 SING N N 54 
A1LZ9 C12 H11 SING N N 55 
A1LZ9 C13 H12 SING N N 56 
A1LZ9 C13 H13 SING N N 57 
A1LZ9 C13 H14 SING N N 58 
A1LZ9 C14 H15 SING N N 59 
A1LZ9 C15 H16 SING N N 60 
A1LZ9 C17 H17 SING N N 61 
A1LZ9 C18 H18 SING N N 62 
A1LZ9 C26 H19 SING N N 63 
A1LZ9 C26 H20 SING N N 64 
A1LZ9 C28 H21 SING N N 65 
A1LZ9 C28 H22 SING N N 66 
A1LZ9 C35 H23 SING N N 67 
A1LZ9 C36 H24 SING N N 68 
A1LZ9 C37 H25 SING N N 69 
A1LZ9 C38 H26 SING N N 70 
A1LZ9 C39 H27 SING N N 71 
A1LZ9 C40 H28 SING N N 72 
A1LZ9 C40 H29 SING N N 73 
A1LZ9 C40 H30 SING N N 74 
A1LZ9 O25 H31 SING N N 75 
# 
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 
A1LZ9 InChI            InChI                1.06  "InChI=1S/C31H31FN4O4/c1-4-20(5-2)28-27-25(31(37)38)17-23(33-29(27)36(35-28)24-13-11-22(32)12-14-24)15-16-39-18-26-19(3)40-30(34-26)21-9-7-6-8-10-21/h6-14,17,20H,4-5,15-16,18H2,1-3H3,(H,37,38)" 
A1LZ9 InChIKey         InChI                1.06  CTCYZMSETGDZGG-UHFFFAOYSA-N                                                                                                                                                                       
A1LZ9 SMILES_CANONICAL CACTVS               3.385 "CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CCOCc4nc(oc4C)c5ccccc5)cc(C(O)=O)c13"                                                                                                                               
A1LZ9 SMILES           CACTVS               3.385 "CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CCOCc4nc(oc4C)c5ccccc5)cc(C(O)=O)c13"                                                                                                                               
A1LZ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)CCOCc4c(oc(n4)c5ccccc5)C)C(=O)O"                                                                                                                             
A1LZ9 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)CCOCc4c(oc(n4)c5ccccc5)C)C(=O)O"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1LZ9 
_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)methoxy]ethyl]-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 
A1LZ9 "Create component" 2024-04-06 PDBJ 
A1LZ9 "Initial release"  2025-04-09 RCSB 
# 
