data_A1BLK
# 
_chem_comp.id                                    A1BLK 
_chem_comp.name                                  "2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-{6-[(1H-pyrazol-4-yl)methoxy]-3,4-dihydroisoquinolin-2(1H)-yl}propyl]pyridine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H32 N6 O3" 
_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                        476.571 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLK 
_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        9MGN 
_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 
A1BLK C5  C1  C 0 1 N N N N N N 21.098 -49.747 -11.321 -4.463  0.524  -0.088 C5  A1BLK 1  
A1BLK C7  C2  C 0 1 Y N N N N N 22.283 -50.478 -10.830 -5.340  -0.637 0.193  C7  A1BLK 2  
A1BLK C8  C3  C 0 1 Y N N N N N 22.221 -51.303 -9.698  -4.818  -1.817 0.735  C8  A1BLK 3  
A1BLK N12 N1  N 0 1 N N N N N N 25.821 -50.906 -11.678 -8.860  -1.653 -0.048 N12 A1BLK 4  
A1BLK C13 C4  C 0 1 N N N N N N 27.085 -50.739 -10.953 -9.465  -0.443 -0.609 C13 A1BLK 5  
A1BLK C15 C5  C 0 1 N N N N N N 28.784 -51.714 -10.197 -11.314 0.581  -0.748 C15 A1BLK 6  
A1BLK C17 C6  C 0 1 Y N N N N N 23.503 -50.340 -11.493 -6.709  -0.580 -0.071 C17 A1BLK 7  
A1BLK C20 C7  C 0 1 N N N N N N 22.462 -45.017 -10.956 2.339   3.273  0.228  C20 A1BLK 8  
A1BLK C21 C8  C 0 1 N N N N N N 22.838 -43.614 -10.493 3.683   2.906  0.858  C21 A1BLK 9  
A1BLK C22 C9  C 0 1 Y N N N N N 22.757 -43.548 -8.994  4.211   1.636  0.241  C22 A1BLK 10 
A1BLK C24 C10 C 0 1 Y N N N N N 23.293 -42.377 -6.972  6.077   0.169  -0.139 C24 A1BLK 11 
A1BLK C26 C11 C 0 1 N N N N N N 25.112 -40.832 -6.692  7.862   -1.341 -0.566 C26 A1BLK 12 
A1BLK C28 C12 C 0 1 Y N N N N N 26.648 -40.413 -4.769  10.349  -1.046 -1.046 C28 A1BLK 13 
A1BLK O1  O1  O 0 1 N N N N N N 18.293 -46.221 -11.212 -0.783  0.946  1.686  O1  A1BLK 14 
A1BLK C2  C13 C 0 1 N N S N N N 19.273 -47.007 -10.538 -0.837  1.258  0.293  C2  A1BLK 15 
A1BLK C3  C14 C 0 1 N N N N N N 19.035 -48.480 -10.870 -2.276  1.600  -0.098 C3  A1BLK 16 
A1BLK N4  N2  N 0 1 N N N N N N 20.212 -49.238 -10.434 -3.144  0.452  0.179  N4  A1BLK 17 
A1BLK O6  O2  O 0 1 N N N N N N 20.945 -49.599 -12.517 -4.932  1.539  -0.563 O6  A1BLK 18 
A1BLK C9  C15 C 0 1 Y N N N N N 23.365 -51.954 -9.285  -5.667  -2.876 0.983  C9  A1BLK 19 
A1BLK N10 N3  N 0 1 Y N N N N N 24.499 -51.804 -9.942  -6.956  -2.790 0.717  N10 A1BLK 20 
A1BLK C11 C16 C 0 1 Y N N N N N 24.607 -51.030 -11.012 -7.494  -1.693 0.209  C11 A1BLK 21 
A1BLK C14 C17 C 0 1 N N N N N N 27.306 -51.708 -9.777  -10.766 -0.707 -1.385 C14 A1BLK 22 
A1BLK C16 C18 C 0 1 N N N N N N 28.262 -51.472 -11.623 -10.318 0.345  0.399  C16 A1BLK 23 
A1BLK C18 C19 C 0 1 N N N N N N 20.673 -46.587 -11.009 0.068   2.456  0.003  C18 A1BLK 24 
A1BLK N19 N4  N 0 1 N N N N N N 21.197 -45.413 -10.307 1.466   2.089  0.265  N19 A1BLK 25 
A1BLK C23 C20 C 0 1 Y N N N N N 23.343 -42.467 -8.359  5.551   1.328  0.409  C23 A1BLK 26 
A1BLK O25 O3  O 0 1 N N N N N N 23.843 -41.338 -6.297  7.392   -0.129 0.027  O25 A1BLK 27 
A1BLK C27 C21 C 0 1 Y N N N N N 25.636 -40.019 -5.548  9.333   -1.503 -0.279 C27 A1BLK 28 
A1BLK N29 N5  N 0 1 Y N N N N N 26.854 -39.462 -3.836  11.507  -1.393 -0.446 N29 A1BLK 29 
A1BLK N30 N6  N 0 1 Y N N N N N 25.916 -38.446 -4.051  11.191  -2.082 0.732  N30 A1BLK 30 
A1BLK C31 C22 C 0 1 Y N N N N N 25.181 -38.784 -5.079  9.889   -2.152 0.828  C31 A1BLK 31 
A1BLK C32 C23 C 0 1 Y N N N N N 22.648 -43.354 -6.233  5.254   -0.686 -0.858 C32 A1BLK 32 
A1BLK C33 C24 C 0 1 Y N N N N N 22.066 -44.428 -6.868  3.920   -0.375 -1.024 C33 A1BLK 33 
A1BLK C34 C25 C 0 1 Y N N N N N 22.123 -44.525 -8.250  3.395   0.786  -0.477 C34 A1BLK 34 
A1BLK C35 C26 C 0 1 N N N N N N 21.472 -45.711 -8.896  1.934   1.083  -0.694 C35 A1BLK 35 
A1BLK H1  H1  H 0 1 N N N N N N 21.294 -51.427 -9.159  -3.764  -1.898 0.957  H1  A1BLK 36 
A1BLK H2  H2  H 0 1 N N N N N N 25.922 -51.731 -12.233 -9.413  -2.426 0.145  H2  A1BLK 37 
A1BLK H3  H3  H 0 1 N N N N N N 27.321 -49.696 -10.697 -8.749  0.174  -1.154 H3  A1BLK 38 
A1BLK H4  H4  H 0 1 N N N N N N 29.306 -52.671 -10.049 -11.105 1.479  -1.330 H4  A1BLK 39 
A1BLK H5  H5  H 0 1 N N N N N N 29.390 -50.897 -9.778  -12.358 0.508  -0.444 H5  A1BLK 40 
A1BLK H6  H6  H 0 1 N N N N N N 23.587 -49.708 -12.365 -7.151  0.314  -0.485 H6  A1BLK 41 
A1BLK H7  H7  H 0 1 N N N N N N 22.334 -45.023 -12.049 1.880   4.084  0.793  H7  A1BLK 42 
A1BLK H8  H8  H 0 1 N N N N N N 23.257 -45.723 -10.676 2.492   3.583  -0.805 H8  A1BLK 43 
A1BLK H9  H9  H 0 1 N N N N N N 23.864 -43.383 -10.816 4.395   3.713  0.689  H9  A1BLK 44 
A1BLK H10 H10 H 0 1 N N N N N N 22.142 -42.883 -10.931 3.552   2.760  1.931  H10 A1BLK 45 
A1BLK H11 H11 H 0 1 N N N N N N 25.799 -41.663 -6.910  7.315   -2.186 -0.148 H11 A1BLK 46 
A1BLK H12 H12 H 0 1 N N N N N N 25.005 -40.200 -7.586  7.705   -1.303 -1.644 H12 A1BLK 47 
A1BLK H13 H13 H 0 1 N N N N N N 27.204 -41.333 -4.870  10.251  -0.504 -1.975 H13 A1BLK 48 
A1BLK H14 H14 H 0 1 N N N N N N 17.426 -46.479 -10.922 -1.072  1.668  2.262  H14 A1BLK 49 
A1BLK H15 H15 H 0 1 N N N N N N 19.202 -46.866 -9.449  -0.498  0.398  -0.285 H15 A1BLK 50 
A1BLK H16 H16 H 0 1 N N N N N N 18.141 -48.842 -10.342 -2.615  2.459  0.480  H16 A1BLK 51 
A1BLK H17 H17 H 0 1 N N N N N N 18.894 -48.600 -11.954 -2.317  1.837  -1.161 H17 A1BLK 52 
A1BLK H18 H18 H 0 1 N N N N N N 20.364 -49.382 -9.456  -2.768  -0.360 0.555  H18 A1BLK 53 
A1BLK H19 H19 H 0 1 N N N N N N 23.332 -52.593 -8.415  -5.270  -3.789 1.401  H19 A1BLK 54 
A1BLK H20 H20 H 0 1 N N N N N N 27.108 -51.283 -8.782  -10.650 -0.644 -2.467 H20 A1BLK 55 
A1BLK H21 H21 H 0 1 N N N N N N 26.793 -52.676 -9.871  -11.289 -1.608 -1.066 H21 A1BLK 56 
A1BLK H22 H22 H 0 1 N N N N N N 27.987 -52.381 -12.178 -10.718 -0.269 1.206  H22 A1BLK 57 
A1BLK H23 H23 H 0 1 N N N N N N 28.906 -50.839 -12.252 -9.840  1.257  0.757  H23 A1BLK 58 
A1BLK H24 H24 H 0 1 N N N N N N 21.363 -47.428 -10.844 -0.040  2.750  -1.041 H24 A1BLK 59 
A1BLK H25 H25 H 0 1 N N N N N N 20.625 -46.357 -12.084 -0.215  3.290  0.646  H25 A1BLK 60 
A1BLK H27 H27 H 0 1 N N N N N N 23.836 -41.699 -8.936  6.190   1.995  0.969  H27 A1BLK 61 
A1BLK H28 H28 H 0 1 N N N N N N 27.551 -39.479 -3.119  12.399  -1.200 -0.773 H28 A1BLK 62 
A1BLK H29 H29 H 0 1 N N N N N N 24.366 -38.209 -5.493  9.337   -2.626 1.627  H29 A1BLK 63 
A1BLK H30 H30 H 0 1 N N N N N N 22.601 -43.274 -5.157  5.657   -1.591 -1.287 H30 A1BLK 64 
A1BLK H31 H31 H 0 1 N N N N N N 21.567 -45.193 -6.291  3.280   -1.041 -1.584 H31 A1BLK 65 
A1BLK H32 H32 H 0 1 N N N N N N 20.528 -45.938 -8.379  1.357   0.167  -0.566 H32 A1BLK 66 
A1BLK H33 H33 H 0 1 N N N N N N 22.144 -46.579 -8.829  1.790   1.458  -1.708 H33 A1BLK 67 
# 
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 
A1BLK O6  C5  DOUB N N 1  
A1BLK N12 C11 SING N N 2  
A1BLK N12 C13 SING N N 3  
A1BLK C16 C13 SING N N 4  
A1BLK C16 C15 SING N N 5  
A1BLK C17 C11 DOUB Y N 6  
A1BLK C17 C7  SING Y N 7  
A1BLK C5  C7  SING N N 8  
A1BLK C5  N4  SING N N 9  
A1BLK O1  C2  SING N N 10 
A1BLK C11 N10 SING Y N 11 
A1BLK C18 C2  SING N N 12 
A1BLK C18 N19 SING N N 13 
A1BLK C20 C21 SING N N 14 
A1BLK C20 N19 SING N N 15 
A1BLK C13 C14 SING N N 16 
A1BLK C3  C2  SING N N 17 
A1BLK C3  N4  SING N N 18 
A1BLK C7  C8  DOUB Y N 19 
A1BLK C21 C22 SING N N 20 
A1BLK N19 C35 SING N N 21 
A1BLK C15 C14 SING N N 22 
A1BLK N10 C9  DOUB Y N 23 
A1BLK C8  C9  SING Y N 24 
A1BLK C22 C23 DOUB Y N 25 
A1BLK C22 C34 SING Y N 26 
A1BLK C35 C34 SING N N 27 
A1BLK C23 C24 SING Y N 28 
A1BLK C34 C33 DOUB Y N 29 
A1BLK C24 O25 SING N N 30 
A1BLK C24 C32 DOUB Y N 31 
A1BLK C33 C32 SING Y N 32 
A1BLK C26 O25 SING N N 33 
A1BLK C26 C27 SING N N 34 
A1BLK C27 C31 SING Y N 35 
A1BLK C27 C28 DOUB Y N 36 
A1BLK C31 N30 DOUB Y N 37 
A1BLK C28 N29 SING Y N 38 
A1BLK N30 N29 SING Y N 39 
A1BLK C8  H1  SING N N 40 
A1BLK N12 H2  SING N N 41 
A1BLK C13 H3  SING N N 42 
A1BLK C15 H4  SING N N 43 
A1BLK C15 H5  SING N N 44 
A1BLK C17 H6  SING N N 45 
A1BLK C20 H7  SING N N 46 
A1BLK C20 H8  SING N N 47 
A1BLK C21 H9  SING N N 48 
A1BLK C21 H10 SING N N 49 
A1BLK C26 H11 SING N N 50 
A1BLK C26 H12 SING N N 51 
A1BLK C28 H13 SING N N 52 
A1BLK O1  H14 SING N N 53 
A1BLK C2  H15 SING N N 54 
A1BLK C3  H16 SING N N 55 
A1BLK C3  H17 SING N N 56 
A1BLK N4  H18 SING N N 57 
A1BLK C9  H19 SING N N 58 
A1BLK C14 H20 SING N N 59 
A1BLK C14 H21 SING N N 60 
A1BLK C16 H22 SING N N 61 
A1BLK C16 H23 SING N N 62 
A1BLK C18 H24 SING N N 63 
A1BLK C18 H25 SING N N 64 
A1BLK C23 H27 SING N N 65 
A1BLK N29 H28 SING N N 66 
A1BLK C31 H29 SING N N 67 
A1BLK C32 H30 SING N N 68 
A1BLK C33 H31 SING N N 69 
A1BLK C35 H32 SING N N 70 
A1BLK C35 H33 SING N N 71 
# 
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 
A1BLK SMILES           ACDLabs              14.52   "O=C(NCC(O)CN1CCc2cc(ccc2C1)OCc1c[NH]nc1)c1ccnc(NC2CCC2)c1"                                                                                                                                                         
A1BLK InChI            InChI                1.06    "InChI=1S/C26H32N6O3/c33-23(14-28-26(34)20-6-8-27-25(11-20)31-22-2-1-3-22)16-32-9-7-19-10-24(5-4-21(19)15-32)35-17-18-12-29-30-13-18/h4-6,8,10-13,22-23,33H,1-3,7,9,14-17H2,(H,27,31)(H,28,34)(H,29,30)/t23-/m0/s1" 
A1BLK InChIKey         InChI                1.06    RZWXTFQVEJMJIR-QHCPKHFHSA-N                                                                                                                                                                                         
A1BLK SMILES_CANONICAL CACTVS               3.385   "O[C@@H](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4cc(OCc5c[nH]nc5)ccc4C3"                                                                                                                                                    
A1BLK SMILES           CACTVS               3.385   "O[CH](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4cc(OCc5c[nH]nc5)ccc4C3"                                                                                                                                                      
A1BLK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1OCc3c[nH]nc3)CCN(C2)C[C@H](CNC(=O)c4ccnc(c4)NC5CCC5)O"                                                                                                                                                   
A1BLK SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1OCc3c[nH]nc3)CCN(C2)CC(CNC(=O)c4ccnc(c4)NC5CCC5)O"                                                                                                                                                       
# 
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 
A1BLK "SYSTEMATIC NAME" ACDLabs              14.52   "2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-{6-[(1H-pyrazol-4-yl)methoxy]-3,4-dihydroisoquinolin-2(1H)-yl}propyl]pyridine-4-carboxamide"            
A1BLK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(cyclobutylamino)-~{N}-[(2~{S})-2-oxidanyl-3-[6-(1~{H}-pyrazol-4-ylmethoxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]propyl]pyridine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BLK "Create component" 2024-12-16 RCSB 
A1BLK "Initial release"  2025-03-05 RCSB 
# 
