data_A1BLI
# 
_chem_comp.id                                    A1BLI 
_chem_comp.name                                  "[2-(cyclobutylamino)pyridin-4-yl][(3R,4R)-3-hydroxy-4-{6-[(1-methyl-1H-pyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}piperidin-1-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H36 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-16 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        500.635 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLI 
_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        9MGP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BLI N3  N1  N 0 1 Y N N N N N 25.702 -38.343 -4.026  8.022  2.240  1.918  N3  A1BLI 1  
A1BLI C4  C1  C 0 1 Y N N N N N 24.728 -37.623 -4.495  8.344  0.977  2.032  C4  A1BLI 2  
A1BLI C5  C2  C 0 1 Y N N N N N 24.339 -38.138 -5.725  7.915  0.311  0.879  C5  A1BLI 3  
A1BLI C6  C3  C 0 1 Y N N N N N 25.097 -39.223 -5.985  7.323  1.220  0.070  C6  A1BLI 4  
A1BLI C7  C4  C 0 1 N N N N N N 25.062 -40.092 -7.217  6.713  0.943  -1.280 C7  A1BLI 5  
A1BLI C8  C5  C 0 1 Y N N N N N 23.913 -41.043 -7.446  5.294  0.469  -1.102 C8  A1BLI 6  
A1BLI C10 C6  C 0 1 Y N N N N N 21.822 -42.126 -6.974  2.958  0.942  -0.917 C10 A1BLI 7  
A1BLI C15 C7  C 0 1 N N N N N N 23.206 -43.413 -10.268 3.481  -2.799 -0.633 C15 A1BLI 8  
A1BLI C17 C8  C 0 1 Y N N N N N 23.990 -41.760 -8.618  5.027  -0.878 -0.957 C17 A1BLI 9  
A1BLI C20 C9  C 0 1 N N N N N N 21.026 -48.603 -9.263  -2.267 -3.163 -1.326 C20 A1BLI 10 
A1BLI C22 C10 C 0 1 N N N N N N 19.385 -47.720 -10.868 -2.441 -2.273 1.035  C22 A1BLI 11 
A1BLI C28 C11 C 0 1 Y N N N N N 22.096 -51.334 -10.545 -5.078 -1.394 1.669  C28 A1BLI 12 
A1BLI C1  C12 C 0 1 N N N N N N 26.980 -40.356 -4.796  6.852  3.682  0.165  C1  A1BLI 13 
A1BLI C11 C13 C 0 1 Y N N N N N 21.918 -42.844 -8.155  2.687  -0.411 -0.777 C11 A1BLI 14 
A1BLI C12 C14 C 0 1 N N N N N N 20.830 -43.812 -8.522  1.253  -0.842 -0.614 C12 A1BLI 15 
A1BLI C14 C15 C 0 1 N N N N N N 22.067 -44.392 -10.552 2.006  -3.115 -0.883 C14 A1BLI 16 
A1BLI C16 C16 C 0 1 Y N N N N N 23.010 -42.663 -8.976  3.724  -1.320 -0.793 C16 A1BLI 17 
A1BLI C18 C17 C 0 1 N N R N N N 20.645 -46.110 -9.398  -0.205 -2.674 -0.004 C18 A1BLI 18 
A1BLI C19 C18 C 0 1 N N N N N N 21.640 -47.218 -9.047  -0.828 -2.641 -1.401 C19 A1BLI 19 
A1BLI C23 C19 C 0 1 N N R N N N 19.998 -46.321 -10.787 -1.001 -1.762 0.933  C23 A1BLI 20 
A1BLI C25 C20 C 0 1 N N N N N N 21.101 -49.333 -11.638 -4.164 -1.780 -0.633 C25 A1BLI 21 
A1BLI C27 C21 C 0 1 Y N N N N N 22.265 -50.193 -11.339 -4.851 -0.930 0.368  C27 A1BLI 22 
A1BLI C29 C22 C 0 1 Y N N N N N 23.193 -52.114 -10.259 -5.722 -0.573 2.573  C29 A1BLI 23 
A1BLI C31 C23 C 0 1 Y N N N N N 24.600 -50.730 -11.479 -5.929 1.116  1.009  C31 A1BLI 24 
A1BLI C33 C24 C 0 1 N N N N N N 26.990 -51.328 -11.430 -6.161 2.936  -0.649 C33 A1BLI 25 
A1BLI C34 C25 C 0 1 N N N N N N 28.191 -51.475 -12.376 -7.173 4.027  -1.040 C34 A1BLI 26 
A1BLI C35 C26 C 0 1 N N N N N N 29.038 -51.527 -11.093 -5.998 4.769  -1.698 C35 A1BLI 27 
A1BLI C36 C27 C 0 1 N N N N N N 27.968 -50.598 -10.496 -5.079 4.027  -0.713 C36 A1BLI 28 
A1BLI C37 C28 C 0 1 Y N N N N N 23.545 -49.883 -11.812 -5.289 0.353  0.038  C37 A1BLI 29 
A1BLI C9  C29 C 0 1 Y N N N N N 22.819 -41.229 -6.615  4.256  1.382  -1.079 C9  A1BLI 30 
A1BLI N13 N2  N 0 1 N N N N N N 21.447 -44.878 -9.303  1.186  -2.205 -0.078 N13 A1BLI 31 
A1BLI N2  N3  N 0 1 Y N N N N N 25.959 -39.343 -4.962  7.377  2.418  0.688  N2  A1BLI 32 
A1BLI N21 N4  N 0 1 N N N N N N 20.525 -48.613 -10.644 -3.001 -2.383 -0.320 N21 A1BLI 33 
A1BLI N30 N5  N 0 1 Y N N N N N 24.383 -51.796 -10.724 -6.118 0.637  2.229  N30 A1BLI 34 
A1BLI N32 N6  N 0 1 N N N N N N 25.895 -50.482 -11.925 -6.371 2.396  0.697  N32 A1BLI 35 
A1BLI O24 O1  O 0 1 N N N N N N 18.985 -45.344 -11.021 -0.400 -1.769 2.229  O24 A1BLI 36 
A1BLI O26 O2  O 0 1 N N N N N N 20.666 -49.302 -12.770 -4.650 -1.933 -1.736 O26 A1BLI 37 
A1BLI H4  H1  H 0 1 N N N N N N 24.292 -36.764 -4.008  8.854  0.526  2.871  H4  A1BLI 38 
A1BLI H5  H2  H 0 1 N N N N N N 23.564 -37.739 -6.363  8.034  -0.742 0.672  H5  A1BLI 39 
A1BLI H7  H3  H 0 1 N N N N N N 25.088 -39.414 -8.083  6.720  1.856  -1.876 H7  A1BLI 40 
A1BLI H6  H4  H 0 1 N N N N N N 25.978 -40.701 -7.200  7.293  0.173  -1.790 H6  A1BLI 41 
A1BLI H9  H5  H 0 1 N N N N N N 20.967 -42.265 -6.329  2.147  1.656  -0.904 H9  A1BLI 42 
A1BLI H14 H6  H 0 1 N N N N N N 24.149 -43.976 -10.210 3.750  -3.103 0.378  H14 A1BLI 43 
A1BLI H15 H7  H 0 1 N N N N N N 23.262 -42.687 -11.093 4.093  -3.346 -1.351 H15 A1BLI 44 
A1BLI H16 H8  H 0 1 N N N N N N 24.836 -41.613 -9.272  5.838  -1.591 -0.972 H16 A1BLI 45 
A1BLI H20 H9  H 0 1 N N N N N N 21.788 -49.384 -9.127  -2.748 -3.049 -2.298 H20 A1BLI 46 
A1BLI H21 H10 H 0 1 N N N N N N 20.200 -48.770 -8.556  -2.262 -4.215 -1.041 H21 A1BLI 47 
A1BLI H22 H11 H 0 1 N N N N N N 18.938 -47.896 -11.858 -2.448 -3.253 1.513  H22 A1BLI 48 
A1BLI H23 H12 H 0 1 N N N N N N 18.620 -47.858 -10.090 -3.036 -1.575 1.622  H23 A1BLI 49 
A1BLI H26 H13 H 0 1 N N N N N N 21.121 -51.598 -10.163 -4.758 -2.383 1.961  H26 A1BLI 50 
A1BLI H1  H14 H 0 1 N N N N N N 27.497 -40.203 -3.837  7.627  4.186  -0.412 H1  A1BLI 51 
A1BLI H2  H15 H 0 1 N N N N N N 26.513 -41.352 -4.805  5.994  3.481  -0.476 H2  A1BLI 52 
A1BLI H3  H16 H 0 1 N N N N N N 27.706 -40.283 -5.620  6.545  4.319  0.994  H3  A1BLI 53 
A1BLI H10 H17 H 0 1 N N N N N N 20.373 -44.228 -7.612  0.748  -0.161 0.070  H10 A1BLI 54 
A1BLI H11 H18 H 0 1 N N N N N N 20.059 -43.304 -9.120  0.756  -0.811 -1.583 H11 A1BLI 55 
A1BLI H12 H19 H 0 1 N N N N N N 22.465 -45.251 -11.111 1.773  -2.971 -1.938 H12 A1BLI 56 
A1BLI H13 H20 H 0 1 N N N N N N 21.301 -43.884 -11.157 1.800  -4.148 -0.600 H13 A1BLI 57 
A1BLI H17 H21 H 0 1 N N N N N N 19.850 -46.092 -8.638  -0.224 -3.694 0.379  H17 A1BLI 58 
A1BLI H18 H22 H 0 1 N N N N N N 22.530 -47.117 -9.686  -0.247 -3.272 -2.074 H18 A1BLI 59 
A1BLI H19 H23 H 0 1 N N N N N N 21.933 -47.116 -7.992  -0.832 -1.617 -1.775 H19 A1BLI 60 
A1BLI H24 H24 H 0 1 N N N N N N 20.784 -46.238 -11.552 -1.002 -0.746 0.538  H24 A1BLI 61 
A1BLI H27 H25 H 0 1 N N N N N N 23.077 -52.996 -9.647  -5.904 -0.927 3.576  H27 A1BLI 62 
A1BLI H29 H26 H 0 1 N N N N N N 26.654 -52.292 -11.020 -6.044 2.159  -1.404 H29 A1BLI 63 
A1BLI H30 H27 H 0 1 N N N N N N 28.200 -52.395 -12.979 -7.927 3.688  -1.749 H30 A1BLI 64 
A1BLI H31 H28 H 0 1 N N N N N N 28.382 -50.609 -13.026 -7.599 4.553  -0.186 H31 A1BLI 65 
A1BLI H32 H29 H 0 1 N N N N N N 29.111 -52.518 -10.622 -5.835 4.493  -2.740 H32 A1BLI 66 
A1BLI H33 H30 H 0 1 N N N N N N 30.043 -51.087 -11.179 -6.022 5.848  -1.543 H33 A1BLI 67 
A1BLI H35 H31 H 0 1 N N N N N N 28.107 -49.528 -10.710 -4.933 4.553  0.230  H35 A1BLI 68 
A1BLI H34 H32 H 0 1 N N N N N N 27.778 -50.735 -9.421  -4.144 3.688  -1.159 H34 A1BLI 69 
A1BLI H36 H33 H 0 1 N N N N N N 23.711 -49.007 -12.421 -5.132 0.748  -0.954 H36 A1BLI 70 
A1BLI H8  H34 H 0 1 N N N N N N 22.742 -40.677 -5.690  4.461  2.437  -1.186 H8  A1BLI 71 
A1BLI H28 H36 H 0 1 N N N N N N 25.884 -50.569 -12.921 -6.819 2.933  1.370  H28 A1BLI 72 
A1BLI H25 H37 H 0 1 N N N N N N 18.598 -45.487 -11.877 -0.854 -1.213 2.877  H25 A1BLI 73 
# 
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 
A1BLI C1  N2  SING N N 1  
A1BLI N2  N3  SING Y N 2  
A1BLI N2  C6  SING Y N 3  
A1BLI N3  C4  DOUB Y N 4  
A1BLI C4  C5  SING Y N 5  
A1BLI C5  C6  DOUB Y N 6  
A1BLI C6  C7  SING N N 7  
A1BLI C7  C8  SING N N 8  
A1BLI C8  C9  DOUB Y N 9  
A1BLI C8  C17 SING Y N 10 
A1BLI C9  C10 SING Y N 11 
A1BLI C10 C11 DOUB Y N 12 
A1BLI C11 C12 SING N N 13 
A1BLI C11 C16 SING Y N 14 
A1BLI C12 N13 SING N N 15 
A1BLI N13 C14 SING N N 16 
A1BLI N13 C18 SING N N 17 
A1BLI C14 C15 SING N N 18 
A1BLI C15 C16 SING N N 19 
A1BLI C16 C17 DOUB Y N 20 
A1BLI C18 C19 SING N N 21 
A1BLI C18 C23 SING N N 22 
A1BLI C19 C20 SING N N 23 
A1BLI C20 N21 SING N N 24 
A1BLI N21 C22 SING N N 25 
A1BLI N21 C25 SING N N 26 
A1BLI C22 C23 SING N N 27 
A1BLI C23 O24 SING N N 28 
A1BLI C25 O26 DOUB N N 29 
A1BLI C25 C27 SING N N 30 
A1BLI C27 C28 DOUB Y N 31 
A1BLI C27 C37 SING Y N 32 
A1BLI C28 C29 SING Y N 33 
A1BLI C29 N30 DOUB Y N 34 
A1BLI N30 C31 SING Y N 35 
A1BLI C31 N32 SING N N 36 
A1BLI C31 C37 DOUB Y N 37 
A1BLI N32 C33 SING N N 38 
A1BLI C33 C34 SING N N 39 
A1BLI C33 C36 SING N N 40 
A1BLI C34 C35 SING N N 41 
A1BLI C35 C36 SING N N 42 
A1BLI C4  H4  SING N N 43 
A1BLI C5  H5  SING N N 44 
A1BLI C7  H7  SING N N 45 
A1BLI C7  H6  SING N N 46 
A1BLI C10 H9  SING N N 47 
A1BLI C15 H14 SING N N 48 
A1BLI C15 H15 SING N N 49 
A1BLI C17 H16 SING N N 50 
A1BLI C20 H20 SING N N 51 
A1BLI C20 H21 SING N N 52 
A1BLI C22 H22 SING N N 53 
A1BLI C22 H23 SING N N 54 
A1BLI C28 H26 SING N N 55 
A1BLI C1  H1  SING N N 56 
A1BLI C1  H2  SING N N 57 
A1BLI C1  H3  SING N N 58 
A1BLI C12 H10 SING N N 59 
A1BLI C12 H11 SING N N 60 
A1BLI C14 H12 SING N N 61 
A1BLI C14 H13 SING N N 62 
A1BLI C18 H17 SING N N 63 
A1BLI C19 H18 SING N N 64 
A1BLI C19 H19 SING N N 65 
A1BLI C23 H24 SING N N 66 
A1BLI C29 H27 SING N N 67 
A1BLI C33 H29 SING N N 68 
A1BLI C34 H30 SING N N 69 
A1BLI C34 H31 SING N N 70 
A1BLI C35 H32 SING N N 71 
A1BLI C35 H33 SING N N 72 
A1BLI C36 H35 SING N N 73 
A1BLI C36 H34 SING N N 74 
A1BLI C37 H36 SING N N 75 
A1BLI C9  H8  SING N N 76 
A1BLI N32 H28 SING N N 77 
A1BLI O24 H25 SING N N 78 
# 
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 
A1BLI SMILES           ACDLabs              14.52   "Cn1nccc1Cc1cc2CCN(Cc2cc1)C1CCN(CC1O)C(=O)c1ccnc(NC2CCC2)c1"                                                                                                                                                                        
A1BLI InChI            InChI                1.06    "InChI=1S/C29H36N6O2/c1-33-25(8-12-31-33)16-20-5-6-23-18-34(13-9-21(23)15-20)26-10-14-35(19-27(26)36)29(37)22-7-11-30-28(17-22)32-24-3-2-4-24/h5-8,11-12,15,17,24,26-27,36H,2-4,9-10,13-14,16,18-19H2,1H3,(H,30,32)/t26-,27-/m1/s1" 
A1BLI InChIKey         InChI                1.06    KQBRZVZHHHSTLW-KAYWLYCHSA-N                                                                                                                                                                                                         
A1BLI SMILES_CANONICAL CACTVS               3.385   "Cn1nccc1Cc2ccc3CN(CCc3c2)[C@@H]4CCN(C[C@H]4O)C(=O)c5ccnc(NC6CCC6)c5"                                                                                                                                                               
A1BLI SMILES           CACTVS               3.385   "Cn1nccc1Cc2ccc3CN(CCc3c2)[CH]4CCN(C[CH]4O)C(=O)c5ccnc(NC6CCC6)c5"                                                                                                                                                                  
A1BLI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c(ccn1)Cc2ccc3c(c2)CCN(C3)[C@@H]4CCN(C[C@H]4O)C(=O)c5ccnc(c5)NC6CCC6"                                                                                                                                                           
A1BLI SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c(ccn1)Cc2ccc3c(c2)CCN(C3)C4CCN(CC4O)C(=O)c5ccnc(c5)NC6CCC6"                                                                                                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BLI "SYSTEMATIC NAME" ACDLabs              14.52   "[2-(cyclobutylamino)pyridin-4-yl][(3R,4R)-3-hydroxy-4-{6-[(1-methyl-1H-pyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}piperidin-1-yl]methanone"         
A1BLI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[2-(cyclobutylamino)pyridin-4-yl]-[(3~{R},4~{R})-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-3-oxidanyl-piperidin-1-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BLI "Create component" 2024-12-16 RCSB 
A1BLI "Modify name"      2025-01-09 RCSB 
A1BLI "Initial release"  2025-03-05 RCSB 
# 
