data_A1L0A
# 
_chem_comp.id                                    A1L0A 
_chem_comp.name                                  "1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)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                     2024-04-06 
_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                        511.588 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0A 
_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        8YWV 
_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 
A1L0A C01 C1  C 0 1 Y N N N N N 11.969 -13.035 -28.538 0.071  -0.827 0.883  C01  A1L0A 1  
A1L0A C02 C2  C 0 1 Y N N N N N 12.700 -13.091 -27.260 -0.488 -2.105 0.808  C02  A1L0A 2  
A1L0A C03 C3  C 0 1 Y N N N N N 14.132 -13.444 -27.256 -1.812 -2.245 0.409  C03  A1L0A 3  
A1L0A C04 C4  C 0 1 Y N N N N N 14.859 -13.755 -28.556 -2.537 -1.072 0.093  C04  A1L0A 4  
A1L0A C05 C5  C 0 1 Y N N N N N 14.132 -13.699 -29.740 -1.895 0.177  0.195  C05  A1L0A 5  
A1L0A C06 C6  C 0 1 Y N N N N N 16.161 -14.115 -28.874 -3.859 -0.827 -0.335 C06  A1L0A 6  
A1L0A C08 C7  C 0 1 N N N N N N 14.888 -13.459 -25.954 -2.443 -3.578 0.317  C08  A1L0A 7  
A1L0A C09 C8  C 0 1 N N N N N N 17.395 -14.309 -28.003 -4.913 -1.877 -0.580 C09  A1L0A 8  
A1L0A C10 C9  C 0 1 N N N N N N 18.075 -12.951 -27.840 -6.106 -1.627 0.346  C10  A1L0A 9  
A1L0A C11 C10 C 0 1 N N N N N N 18.327 -15.279 -28.744 -5.375 -1.806 -2.037 C11  A1L0A 10 
A1L0A C12 C11 C 0 1 N N N N N N 19.106 -13.009 -26.706 -5.672 -1.822 1.800  C12  A1L0A 11 
A1L0A C13 C12 C 0 1 N N N N N N 17.700 -16.671 -28.849 -4.220 -2.207 -2.957 C13  A1L0A 12 
A1L0A C14 C13 C 0 1 Y N N N N N 15.816 -13.718 -33.058 -3.242 3.271  -1.186 C14  A1L0A 13 
A1L0A C15 C14 C 0 1 Y N N N N N 15.590 -13.765 -34.559 -3.037 4.636  -1.227 C15  A1L0A 14 
A1L0A C16 C15 C 0 1 Y N N N N N 14.210 -14.135 -35.074 -2.210 5.242  -0.296 C16  A1L0A 15 
A1L0A C17 C16 C 0 1 Y N N N N N 13.067 -14.453 -34.125 -1.586 4.480  0.678  C17  A1L0A 16 
A1L0A C18 C17 C 0 1 Y N N N N N 13.287 -14.417 -32.626 -1.789 3.114  0.723  C18  A1L0A 17 
A1L0A C19 C18 C 0 1 Y N N N N N 14.663 -14.051 -32.120 -2.619 2.506  -0.210 C19  A1L0A 18 
A1L0A C26 C19 C 0 1 N N N N N N 8.033  -9.733  -28.666 5.274  0.410  0.693  C26  A1L0A 19 
A1L0A C27 C20 C 0 1 N N N N N N 6.102  -8.934  -27.540 7.339  0.131  -0.470 C27  A1L0A 20 
A1L0A C28 C21 C 0 1 N N N N N N 10.172 -12.130 -29.872 1.794  0.726  1.296  C28  A1L0A 21 
A1L0A C29 C22 C 0 1 N N N N N N 10.154 -10.617 -29.816 3.191  0.853  1.911  C29  A1L0A 22 
A1L0A C31 C23 C 0 1 N N N N N N 10.012 -10.680 -27.406 3.706  -1.449 1.011  C31  A1L0A 23 
A1L0A C32 C24 C 0 1 N N N N N N 9.989  -12.203 -27.412 2.288  -1.485 0.432  C32  A1L0A 24 
A1L0A C35 C25 C 0 1 N N N N N N 5.292  -9.380  -26.311 8.135  -0.962 -1.188 C35  A1L0A 25 
A1L0A C36 C26 C 0 1 N N N N N N 3.991  -8.592  -26.168 7.366  -1.421 -2.428 C36  A1L0A 26 
A1L0A C37 C27 C 0 1 N N N N N N 6.125  -9.199  -25.045 9.497  -0.407 -1.608 C37  A1L0A 27 
A1L0A F20 F1  F 0 1 N N N N N N 13.977 -14.172 -36.404 -2.010 6.577  -0.338 F20  A1L0A 28 
A1L0A N07 N1  N 0 1 N N N N N N 10.553 -12.728 -28.620 1.395  -0.688 1.282  N07  A1L0A 29 
A1L0A N21 N2  N 0 1 Y N N N N N 12.666 -13.343 -29.769 -0.628 0.250  0.577  N21  A1L0A 30 
A1L0A N22 N3  N 0 1 Y N N N N N 16.215 -14.247 -30.199 -4.017 0.458  -0.484 N22  A1L0A 31 
A1L0A N23 N4  N 0 1 Y N N N N N 14.952 -13.999 -30.728 -2.826 1.120  -0.166 N23  A1L0A 32 
A1L0A N30 N5  N 0 1 N N N N N N 9.406  -10.172 -28.631 4.104  -0.044 1.186  N30  A1L0A 33 
A1L0A O24 O1  O 0 1 N N N N N N 15.401 -14.518 -25.490 -3.462 -3.812 0.934  O24  A1L0A 34 
A1L0A O25 O2  O 0 1 N N N N N N 14.977 -12.340 -25.369 -1.888 -4.535 -0.453 O25  A1L0A 35 
A1L0A O33 O3  O 0 1 N N N N N N 7.519  -9.492  -29.704 5.587  1.574  0.846  O33  A1L0A 36 
A1L0A O34 O4  O 0 1 N N N N N N 7.349  -9.584  -27.454 6.096  -0.427 0.032  O34  A1L0A 37 
A1L0A H1  H1  H 0 0 N N N N N N 12.191 -12.875 -26.332 0.102  -2.974 1.059  H021 A1L0A 38 
A1L0A H2  H2  H 0 0 N N N N N N 17.115 -14.720 -27.022 -4.497 -2.863 -0.378 H091 A1L0A 39 
A1L0A H3  H3  H 0 0 N N N N N N 18.582 -12.683 -28.779 -6.466 -0.608 0.208  H101 A1L0A 40 
A1L0A H4  H4  H 0 0 N N N N N N 17.316 -12.191 -27.603 -6.904 -2.330 0.107  H102 A1L0A 41 
A1L0A H5  H5  H 0 0 N N N N N N 18.517 -14.893 -29.756 -6.212 -2.488 -2.186 H111 A1L0A 42 
A1L0A H6  H6  H 0 0 N N N N N N 19.278 -15.353 -28.196 -5.688 -0.789 -2.270 H112 A1L0A 43 
A1L0A H7  H7  H 0 0 N N N N N N 19.589 -12.026 -26.598 -6.539 -1.727 2.454  H121 A1L0A 44 
A1L0A H8  H8  H 0 0 N N N N N N 18.602 -13.275 -25.765 -5.234 -2.813 1.919  H122 A1L0A 45 
A1L0A H9  H9  H 0 0 N N N N N N 19.867 -13.768 -26.941 -4.933 -1.065 2.064  H123 A1L0A 46 
A1L0A H10 H10 H 0 0 N N N N N N 18.387 -17.344 -29.383 -4.526 -2.086 -3.997 H131 A1L0A 47 
A1L0A H11 H11 H 0 0 N N N N N N 17.512 -17.065 -27.840 -3.358 -1.573 -2.756 H133 A1L0A 48 
A1L0A H12 H12 H 0 0 N N N N N N 16.750 -16.605 -29.400 -3.956 -3.249 -2.776 H132 A1L0A 49 
A1L0A H13 H13 H 0 0 N N N N N N 16.784 -13.451 -32.660 -3.891 2.800  -1.910 H141 A1L0A 50 
A1L0A H14 H14 H 0 0 N N N N N N 16.393 -13.540 -35.245 -3.521 5.232  -1.987 H151 A1L0A 51 
A1L0A H15 H15 H 0 0 N N N N N N 12.094 -14.706 -34.520 -0.941 4.953  1.403  H171 A1L0A 52 
A1L0A H16 H16 H 0 0 N N N N N N 12.485 -14.646 -31.940 -1.303 2.520  1.482  H181 A1L0A 53 
A1L0A H17 H17 H 0 0 N N N N N N 6.241  -7.843  -27.528 7.925  0.520  0.362  H272 A1L0A 54 
A1L0A H18 H18 H 0 0 N N N N N N 5.583  -9.228  -28.464 7.119  0.938  -1.169 H271 A1L0A 55 
A1L0A H19 H19 H 0 0 N N N N N N 9.165  -12.484 -30.139 1.082  1.299  1.890  H282 A1L0A 56 
A1L0A H20 H20 H 0 0 N N N N N N 10.889 -12.445 -30.645 1.809  1.110  0.276  H281 A1L0A 57 
A1L0A H21 H21 H 0 0 N N N N N N 11.186 -10.241 -29.759 3.540  1.881  1.820  H292 A1L0A 58 
A1L0A H22 H22 H 0 0 N N N N N N 9.670  -10.224 -30.722 3.156  0.567  2.962  H291 A1L0A 59 
A1L0A H23 H23 H 0 0 N N N N N N 11.053 -10.331 -27.342 3.720  -1.957 1.976  H311 A1L0A 60 
A1L0A H24 H24 H 0 0 N N N N N N 9.447  -10.310 -26.538 4.394  -1.946 0.327  H312 A1L0A 61 
A1L0A H25 H25 H 0 0 N N N N N N 10.570 -12.573 -26.555 2.297  -1.071 -0.576 H322 A1L0A 62 
A1L0A H26 H26 H 0 0 N N N N N N 8.947  -12.546 -27.324 1.935  -2.516 0.398  H321 A1L0A 63 
A1L0A H27 H27 H 0 0 N N N N N N 5.047  -10.447 -26.422 8.278  -1.808 -0.515 H351 A1L0A 64 
A1L0A H28 H28 H 0 0 N N N N N N 3.445  -8.942  -25.279 7.223  -0.575 -3.101 H362 A1L0A 65 
A1L0A H29 H29 H 0 0 N N N N N N 4.221  -7.522  -26.059 7.933  -2.199 -2.939 H361 A1L0A 66 
A1L0A H30 H30 H 0 0 N N N N N N 3.370  -8.744  -27.063 6.396  -1.816 -2.129 H363 A1L0A 67 
A1L0A H31 H31 H 0 0 N N N N N N 5.539  -9.520  -24.171 10.045 -0.080 -0.724 H372 A1L0A 68 
A1L0A H32 H32 H 0 0 N N N N N N 7.039  -9.807  -25.117 10.064 -1.185 -2.119 H373 A1L0A 69 
A1L0A H33 H33 H 0 0 N N N N N N 6.398  -8.139  -24.934 9.354  0.439  -2.280 H371 A1L0A 70 
A1L0A H34 H34 H 0 1 N N N N N N 15.472 -12.441 -24.565 -2.336 -5.391 -0.482 H1   A1L0A 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 
A1L0A C01 C02 DOUB Y N 1  
A1L0A C01 N07 SING N N 2  
A1L0A C01 N21 SING Y N 3  
A1L0A C02 C03 SING Y N 4  
A1L0A C03 C04 DOUB Y N 5  
A1L0A C03 C08 SING N N 6  
A1L0A C04 C05 SING Y N 7  
A1L0A C04 C06 SING Y N 8  
A1L0A C05 N21 DOUB Y N 9  
A1L0A C05 N23 SING Y N 10 
A1L0A C06 C09 SING N N 11 
A1L0A C06 N22 DOUB Y N 12 
A1L0A C08 O24 DOUB N N 13 
A1L0A C08 O25 SING N N 14 
A1L0A C09 C10 SING N N 15 
A1L0A C09 C11 SING N N 16 
A1L0A C10 C12 SING N N 17 
A1L0A C11 C13 SING N N 18 
A1L0A C14 C15 DOUB Y N 19 
A1L0A C14 C19 SING Y N 20 
A1L0A C15 C16 SING Y N 21 
A1L0A C16 C17 DOUB Y N 22 
A1L0A C16 F20 SING N N 23 
A1L0A C17 C18 SING Y N 24 
A1L0A C18 C19 DOUB Y N 25 
A1L0A C19 N23 SING N N 26 
A1L0A N22 N23 SING Y N 27 
A1L0A C28 C29 SING N N 28 
A1L0A C29 N30 SING N N 29 
A1L0A N30 C31 SING N N 30 
A1L0A C31 C32 SING N N 31 
A1L0A N07 C28 SING N N 32 
A1L0A N07 C32 SING N N 33 
A1L0A N30 C26 SING N N 34 
A1L0A C26 O33 DOUB N N 35 
A1L0A C26 O34 SING N N 36 
A1L0A O34 C27 SING N N 37 
A1L0A C27 C35 SING N N 38 
A1L0A C35 C36 SING N N 39 
A1L0A C35 C37 SING N N 40 
A1L0A C02 H1  SING N N 41 
A1L0A C09 H2  SING N N 42 
A1L0A C10 H3  SING N N 43 
A1L0A C10 H4  SING N N 44 
A1L0A C11 H5  SING N N 45 
A1L0A C11 H6  SING N N 46 
A1L0A C12 H7  SING N N 47 
A1L0A C12 H8  SING N N 48 
A1L0A C12 H9  SING N N 49 
A1L0A C13 H10 SING N N 50 
A1L0A C13 H11 SING N N 51 
A1L0A C13 H12 SING N N 52 
A1L0A C14 H13 SING N N 53 
A1L0A C15 H14 SING N N 54 
A1L0A C17 H15 SING N N 55 
A1L0A C18 H16 SING N N 56 
A1L0A C27 H17 SING N N 57 
A1L0A C27 H18 SING N N 58 
A1L0A C28 H19 SING N N 59 
A1L0A C28 H20 SING N N 60 
A1L0A C29 H21 SING N N 61 
A1L0A C29 H22 SING N N 62 
A1L0A C31 H23 SING N N 63 
A1L0A C31 H24 SING N N 64 
A1L0A C32 H25 SING N N 65 
A1L0A C32 H26 SING N N 66 
A1L0A C35 H27 SING N N 67 
A1L0A C36 H28 SING N N 68 
A1L0A C36 H29 SING N N 69 
A1L0A C36 H30 SING N N 70 
A1L0A C37 H31 SING N N 71 
A1L0A C37 H32 SING N N 72 
A1L0A C37 H33 SING N N 73 
A1L0A 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 
A1L0A InChI            InChI                1.06  "InChI=1S/C27H34FN5O4/c1-5-18(6-2)24-23-21(26(34)35)15-22(29-25(23)33(30-24)20-9-7-19(28)8-10-20)31-11-13-32(14-12-31)27(36)37-16-17(3)4/h7-10,15,17-18H,5-6,11-14,16H2,1-4H3,(H,34,35)" 
A1L0A InChIKey         InChI                1.06  HISOUHMSGUISKF-UHFFFAOYSA-N                                                                                                                                                              
A1L0A SMILES_CANONICAL CACTVS               3.385 "CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OCC(C)C"                                                                                                                      
A1L0A SMILES           CACTVS               3.385 "CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OCC(C)C"                                                                                                                      
A1L0A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)N4CCN(CC4)C(=O)OCC(C)C)C(=O)O"                                                                                                                      
A1L0A SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)N4CCN(CC4)C(=O)OCC(C)C)C(=O)O"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1L0A 
_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-methylpropoxycarbonyl)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 
A1L0A "Create component" 2024-04-06 PDBJ 
A1L0A "Initial release"  2025-04-09 RCSB 
# 
