data_A1BLL
# 
_chem_comp.id                                    A1BLL 
_chem_comp.name                                  "2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-{6-[(1-methyl-1H-pyrazol-5-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                               "C27 H34 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                        490.597 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLL 
_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        9MGM 
_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 
A1BLL N1  N1  N 0 1 Y N N N N N 26.420 -38.089 -3.962  11.189  -1.915 0.128  N1  A1BLL 1  
A1BLL N3  N2  N 0 1 N N N N N N 20.301 -49.078 -10.716 -3.431  0.500  0.146  N3  A1BLL 2  
A1BLL C4  C1  C 0 1 N N N N N N 25.064 -40.075 -6.766  7.622   -1.093 -0.345 C4  A1BLL 3  
A1BLL C5  C2  C 0 1 Y N N N N N 23.487 -41.928 -6.868  5.797   0.408  -0.082 C5  A1BLL 4  
A1BLL C6  C3  C 0 1 Y N N N N N 22.916 -42.936 -6.109  5.000   -0.535 -0.714 C6  A1BLL 5  
A1BLL C7  C4  C 0 1 Y N N N N N 22.272 -43.984 -6.740  3.661   -0.276 -0.918 C7  A1BLL 6  
A1BLL C8  C5  C 0 1 Y N N N N N 22.178 -44.040 -8.129  3.104   0.922  -0.494 C8  A1BLL 7  
A1BLL C10 C6  C 0 1 N N N N N N 20.972 -46.328 -10.893 -0.265  2.552  -0.210 C10 A1BLL 8  
A1BLL C13 C7  C 0 1 N N N N N N 21.249 -49.513 -11.545 -4.749  0.513  -0.136 C13 A1BLL 9  
A1BLL C15 C8  C 0 1 Y N N N N N 22.209 -51.157 -9.894  -5.059  -1.740 0.918  C15 A1BLL 10 
A1BLL C17 C9  C 0 1 Y N N N N N 24.716 -50.771 -10.871 -7.733  -1.732 0.366  C17 A1BLL 11 
A1BLL C20 C10 C 0 1 N N N N N N 29.280 -51.140 -10.812 -11.594 0.340  -0.848 C20 A1BLL 12 
A1BLL C21 C11 C 0 1 N N N N N N 28.285 -51.596 -11.898 -11.010 -0.992 -1.345 C21 A1BLL 13 
A1BLL C22 C12 C 0 1 Y N N N N N 23.667 -50.047 -11.438 -6.968  -0.639 -0.028 C22 A1BLL 14 
A1BLL C24 C13 C 0 1 N N N N N N 22.591 -42.994 -10.393 3.329   3.169  0.627  C24 A1BLL 15 
A1BLL C26 C14 C 0 1 Y N N N N N 23.369 -41.941 -8.249  5.238   1.601  0.348  C26 A1BLL 16 
A1BLL N   N3  N 0 1 Y N N N N N 25.503 -38.377 -4.931  9.902   -2.229 -0.327 N   A1BLL 17 
A1BLL C   C15 C 0 1 N N N N N N 24.327 -37.530 -5.050  9.504   -3.467 -1.001 C   A1BLL 18 
A1BLL O   O1  O 0 1 N N N N N N 24.244 -41.053 -6.142  7.118   0.161  0.120  O   A1BLL 19 
A1BLL C1  C16 C 0 1 Y N N N N N 27.358 -39.013 -4.129  11.152  -0.727 0.674  C1  A1BLL 20 
A1BLL C11 C17 C 0 1 N N S N N N 19.565 -46.802 -10.568 -1.145  1.368  0.193  C11 A1BLL 21 
A1BLL C12 C18 C 0 1 N N N N N N 19.258 -48.168 -11.148 -2.588  1.634  -0.241 C12 A1BLL 22 
A1BLL C14 C19 C 0 1 Y N N N N N 22.388 -50.255 -10.934 -5.602  -0.633 0.255  C14 A1BLL 23 
A1BLL C16 C20 C 0 1 Y N N N N N 23.311 -51.820 -9.399  -5.885  -2.788 1.266  C16 A1BLL 24 
A1BLL C18 C21 C 0 1 N N N N N N 27.138 -51.340 -10.898 -9.723  -0.619 -0.591 C18 A1BLL 25 
A1BLL C19 C22 C 0 1 N N N N N N 28.115 -50.505 -10.043 -10.604 0.246  0.325  C19 A1BLL 26 
A1BLL C2  C23 C 0 1 Y N N N N N 27.066 -39.882 -5.176  9.841   -0.246 0.584  C2  A1BLL 27 
A1BLL C23 C24 C 0 1 N N N N N N 22.434 -44.414 -10.874 1.984   3.441  -0.053 C23 A1BLL 28 
A1BLL C25 C25 C 0 1 Y N N N N N 22.713 -42.989 -8.893  3.893   1.859  0.138  C25 A1BLL 29 
A1BLL C3  C26 C 0 1 Y N N N N N 25.858 -39.451 -5.673  9.094   -1.188 -0.035 C3  A1BLL 30 
A1BLL C9  C27 C 0 1 N N N N N N 21.558 -45.247 -8.800  1.638   1.160  -0.750 C9  A1BLL 31 
A1BLL N2  N4  N 0 1 N N N N N N 21.287 -45.056 -10.234 1.139   2.246  0.098  N2  A1BLL 32 
A1BLL N4  N5  N 0 1 Y N N N N N 24.557 -51.639 -9.859  -7.174  -2.759 0.987  N4  A1BLL 33 
A1BLL N5  N6  N 0 1 N N N N N N 25.966 -50.646 -11.403 -9.096  -1.751 0.096  N5  A1BLL 34 
A1BLL O1  O2  O 0 1 N N N N N N 18.622 -45.855 -11.057 -1.098  1.201  1.612  O1  A1BLL 35 
A1BLL O2  O3  O 0 1 N N N N N N 21.206 -49.304 -12.756 -5.238  1.466  -0.711 O2  A1BLL 36 
A1BLL H1  H1  H 0 1 N N N N N N 20.309 -49.389 -9.766  -3.041  -0.260 0.605  H1  A1BLL 37 
A1BLL H2  H2  H 0 1 N N N N N N 25.731 -40.548 -7.502  7.092   -1.905 0.154  H2  A1BLL 38 
A1BLL H3  H3  H 0 1 N N N N N N 24.443 -39.318 -7.268  7.471   -1.168 -1.421 H3  A1BLL 39 
A1BLL H4  H4  H 0 1 N N N N N N 22.973 -42.904 -5.031  5.428   -1.470 -1.047 H4  A1BLL 40 
A1BLL H5  H5  H 0 1 N N N N N N 21.834 -44.773 -6.146  3.041   -1.012 -1.410 H5  A1BLL 41 
A1BLL H6  H6  H 0 1 N N N N N N 21.690 -47.090 -10.557 -0.370  2.736  -1.279 H6  A1BLL 42 
A1BLL H7  H7  H 0 1 N N N N N N 21.060 -46.196 -11.981 -0.573  3.439  0.343  H7  A1BLL 43 
A1BLL H8  H8  H 0 1 N N N N N N 21.227 -51.335 -9.482  -4.004  -1.774 1.151  H8  A1BLL 44 
A1BLL H9  H9  H 0 1 N N N N N N 29.778 -51.964 -10.280 -11.400 1.179  -1.516 H9  A1BLL 45 
A1BLL H10 H10 H 0 1 N N N N N N 30.035 -50.421 -11.163 -12.639 0.274  -0.544 H10 A1BLL 46 
A1BLL H11 H11 H 0 1 N N N N N N 28.396 -52.647 -12.204 -11.515 -1.869 -0.940 H11 A1BLL 47 
A1BLL H12 H12 H 0 1 N N N N N N 28.261 -50.955 -12.791 -10.884 -1.037 -2.427 H12 A1BLL 48 
A1BLL H13 H13 H 0 1 N N N N N N 23.843 -49.348 -12.242 -7.426  0.195  -0.539 H13 A1BLL 49 
A1BLL H14 H14 H 0 1 N N N N N N 23.496 -42.553 -10.837 4.025   3.973  0.391  H14 A1BLL 50 
A1BLL H15 H15 H 0 1 N N N N N N 21.712 -42.405 -10.692 3.184   3.120  1.706  H15 A1BLL 51 
A1BLL H16 H16 H 0 1 N N N N N N 23.788 -41.133 -8.830  5.855   2.335  0.845  H16 A1BLL 52 
A1BLL H17 H17 H 0 1 N N N N N N 24.366 -36.738 -4.288  9.187   -4.199 -0.258 H17 A1BLL 53 
A1BLL H18 H18 H 0 1 N N N N N N 24.303 -37.075 -6.051  8.679   -3.261 -1.682 H18 A1BLL 54 
A1BLL H19 H19 H 0 1 N N N N N N 23.422 -38.137 -4.901  10.349  -3.863 -1.563 H19 A1BLL 55 
A1BLL H20 H20 H 0 1 N N N N N N 28.248 -39.083 -3.521  11.988  -0.207 1.118  H20 A1BLL 56 
A1BLL H21 H21 H 0 1 N N N N N N 19.475 -46.870 -9.474  -0.781  0.462  -0.292 H21 A1BLL 57 
A1BLL H22 H22 H 0 1 N N N N N N 19.241 -48.113 -12.246 -2.625  1.762  -1.322 H22 A1BLL 58 
A1BLL H23 H23 H 0 1 N N N N N N 18.281 -48.518 -10.783 -2.952  2.540  0.245  H23 A1BLL 59 
A1BLL H24 H24 H 0 1 N N N N N N 23.162 -52.525 -8.595  -5.470  -3.646 1.774  H24 A1BLL 60 
A1BLL H25 H25 H 0 1 N N N N N N 26.869 -52.270 -10.376 -9.017  -0.043 -1.189 H25 A1BLL 61 
A1BLL H26 H26 H 0 1 N N N N N N 28.021 -49.417 -10.179 -10.151 1.201  0.592  H26 A1BLL 62 
A1BLL H27 H27 H 0 1 N N N N N N 28.096 -50.744 -8.969  -10.999 -0.292 1.187  H27 A1BLL 63 
A1BLL H28 H28 H 0 1 N N N N N N 27.660 -40.715 -5.523  9.488   0.709  0.946  H28 A1BLL 64 
A1BLL H29 H29 H 0 1 N N N N N N 22.284 -44.411 -11.964 1.498   4.291  0.425  H29 A1BLL 65 
A1BLL H30 H30 H 0 1 N N N N N N 23.346 -44.980 -10.631 2.145   3.654  -1.110 H30 A1BLL 66 
A1BLL H31 H31 H 0 1 N N N N N N 20.608 -45.475 -8.295  1.495   1.426  -1.798 H31 A1BLL 67 
A1BLL H32 H32 H 0 1 N N N N N N 22.246 -46.098 -8.687  1.082   0.248  -0.532 H32 A1BLL 68 
A1BLL H34 H34 H 0 1 N N N N N N 26.186 -49.672 -11.353 -9.633  -2.514 0.363  H34 A1BLL 69 
A1BLL H35 H35 H 0 1 N N N N N N 18.815 -44.999 -10.693 -1.408  1.969  2.109  H35 A1BLL 70 
# 
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 
A1BLL O2  C13 DOUB N N 1  
A1BLL C21 C18 SING N N 2  
A1BLL C21 C20 SING N N 3  
A1BLL C13 C14 SING N N 4  
A1BLL C13 N3  SING N N 5  
A1BLL C22 C14 DOUB Y N 6  
A1BLL C22 C17 SING Y N 7  
A1BLL N5  C18 SING N N 8  
A1BLL N5  C17 SING N N 9  
A1BLL C12 N3  SING N N 10 
A1BLL C12 C11 SING N N 11 
A1BLL O1  C11 SING N N 12 
A1BLL C14 C15 SING Y N 13 
A1BLL C18 C19 SING N N 14 
A1BLL C10 C11 SING N N 15 
A1BLL C10 N2  SING N N 16 
A1BLL C23 C24 SING N N 17 
A1BLL C23 N2  SING N N 18 
A1BLL C17 N4  DOUB Y N 19 
A1BLL C20 C19 SING N N 20 
A1BLL C24 C25 SING N N 21 
A1BLL N2  C9  SING N N 22 
A1BLL C15 C16 DOUB Y N 23 
A1BLL N4  C16 SING Y N 24 
A1BLL C25 C26 DOUB Y N 25 
A1BLL C25 C8  SING Y N 26 
A1BLL C9  C8  SING N N 27 
A1BLL C26 C5  SING Y N 28 
A1BLL C8  C7  DOUB Y N 29 
A1BLL C5  O   SING N N 30 
A1BLL C5  C6  DOUB Y N 31 
A1BLL C4  O   SING N N 32 
A1BLL C4  C3  SING N N 33 
A1BLL C7  C6  SING Y N 34 
A1BLL C3  C2  DOUB Y N 35 
A1BLL C3  N   SING Y N 36 
A1BLL C2  C1  SING Y N 37 
A1BLL C   N   SING N N 38 
A1BLL N   N1  SING Y N 39 
A1BLL C1  N1  DOUB Y N 40 
A1BLL N3  H1  SING N N 41 
A1BLL C4  H2  SING N N 42 
A1BLL C4  H3  SING N N 43 
A1BLL C6  H4  SING N N 44 
A1BLL C7  H5  SING N N 45 
A1BLL C10 H6  SING N N 46 
A1BLL C10 H7  SING N N 47 
A1BLL C15 H8  SING N N 48 
A1BLL C20 H9  SING N N 49 
A1BLL C20 H10 SING N N 50 
A1BLL C21 H11 SING N N 51 
A1BLL C21 H12 SING N N 52 
A1BLL C22 H13 SING N N 53 
A1BLL C24 H14 SING N N 54 
A1BLL C24 H15 SING N N 55 
A1BLL C26 H16 SING N N 56 
A1BLL C   H17 SING N N 57 
A1BLL C   H18 SING N N 58 
A1BLL C   H19 SING N N 59 
A1BLL C1  H20 SING N N 60 
A1BLL C11 H21 SING N N 61 
A1BLL C12 H22 SING N N 62 
A1BLL C12 H23 SING N N 63 
A1BLL C16 H24 SING N N 64 
A1BLL C18 H25 SING N N 65 
A1BLL C19 H26 SING N N 66 
A1BLL C19 H27 SING N N 67 
A1BLL C2  H28 SING N N 68 
A1BLL C23 H29 SING N N 69 
A1BLL C23 H30 SING N N 70 
A1BLL C9  H31 SING N N 71 
A1BLL C9  H32 SING N N 72 
A1BLL N5  H34 SING N N 73 
A1BLL O1  H35 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 
A1BLL SMILES           ACDLabs              14.52   "Cn1nccc1COc1cc2CCN(CC(O)CNC(=O)c3ccnc(NC4CCC4)c3)Cc2cc1"                                                                                                                                                              
A1BLL InChI            InChI                1.06    "InChI=1S/C27H34N6O3/c1-32-23(8-11-30-32)18-36-25-6-5-21-16-33(12-9-19(21)13-25)17-24(34)15-29-27(35)20-7-10-28-26(14-20)31-22-3-2-4-22/h5-8,10-11,13-14,22,24,34H,2-4,9,12,15-18H2,1H3,(H,28,31)(H,29,35)/t24-/m0/s1" 
A1BLL InChIKey         InChI                1.06    GFGQHCBSGMMJNF-DEOSSOPVSA-N                                                                                                                                                                                            
A1BLL SMILES_CANONICAL CACTVS               3.385   "Cn1nccc1COc2ccc3CN(CCc3c2)C[C@@H](O)CNC(=O)c4ccnc(NC5CCC5)c4"                                                                                                                                                         
A1BLL SMILES           CACTVS               3.385   "Cn1nccc1COc2ccc3CN(CCc3c2)C[CH](O)CNC(=O)c4ccnc(NC5CCC5)c4"                                                                                                                                                           
A1BLL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c(ccn1)COc2ccc3c(c2)CCN(C3)C[C@H](CNC(=O)c4ccnc(c4)NC5CCC5)O"                                                                                                                                                      
A1BLL SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c(ccn1)COc2ccc3c(c2)CCN(C3)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 
A1BLL "SYSTEMATIC NAME" ACDLabs              14.52   "2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-{6-[(1-methyl-1H-pyrazol-5-yl)methoxy]-3,4-dihydroisoquinolin-2(1H)-yl}propyl]pyridine-4-carboxamide"        
A1BLL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(cyclobutylamino)-~{N}-[(2~{S})-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-2-oxidanyl-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 
A1BLL "Create component" 2024-12-16 RCSB 
A1BLL "Initial release"  2025-03-05 RCSB 
# 
