data_A1BLG
# 
_chem_comp.id                                    A1BLG 
_chem_comp.name                                  "2-(cyclobutylamino)-N-{(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl}pyridine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 N4 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                        366.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLG 
_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        9MGQ 
_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 
A1BLG C1  C1  C 0 1 N N N N N N 19.400 -47.252 -10.588 0.961  -0.101 0.275  C1  A1BLG 1  
A1BLG C2  C2  C 0 1 N N N N N N 21.002 -48.896 -11.457 -1.466 -0.019 0.072  C2  A1BLG 2  
A1BLG C3  C3  C 0 1 Y N N N N N 22.082 -49.873 -11.116 -2.728 0.722  -0.162 C3  A1BLG 3  
A1BLG C4  C4  C 0 1 Y N N N N N 21.866 -50.766 -10.074 -2.715 2.099  -0.414 C4  A1BLG 4  
A1BLG C5  C5  C 0 1 Y N N N N N 22.912 -51.560 -9.656  -3.911 2.754  -0.627 C5  A1BLG 5  
A1BLG C6  C6  C 0 1 Y N N N N N 24.343 -50.665 -11.207 -5.118 0.802  -0.361 C6  A1BLG 6  
A1BLG C7  C7  C 0 1 N N N N N N 26.710 -51.429 -11.214 -6.428 -1.276 -0.080 C7  A1BLG 7  
A1BLG N1  N1  N 0 1 Y N N N N N 24.139 -51.522 -10.195 -5.057 2.103  -0.596 N1  A1BLG 8  
A1BLG N2  N2  N 0 1 N N N N N N 25.607 -50.632 -11.737 -6.353 0.164  -0.339 N2  A1BLG 9  
A1BLG N3  N3  N 0 1 N N N N N N 21.604 -44.178 -11.055 3.541  -0.899 -0.788 N3  A1BLG 10 
A1BLG C8  C8  C 0 1 N N N N N N 27.489 -50.853 -10.012 -7.687 -1.941 -0.663 C8  A1BLG 11 
A1BLG O1  O1  O 0 1 N N N N N N 20.668 -48.701 -12.627 -1.495 -1.214 0.290  O1  A1BLG 12 
A1BLG C11 C9  C 0 1 Y N N N N N 23.336 -49.833 -11.721 -3.959 0.065  -0.142 C11 A1BLG 13 
A1BLG C10 C10 C 0 1 N N N N N N 28.028 -51.443 -12.013 -6.983 -1.625 1.311  C10 A1BLG 14 
A1BLG C9  C11 C 0 1 N N N N N N 28.773 -51.379 -10.657 -8.381 -1.613 0.670  C9  A1BLG 15 
A1BLG N   N4  N 0 1 N N N N N N 20.424 -48.273 -10.426 -0.287 0.632  0.044  N   A1BLG 16 
A1BLG C   C12 C 0 1 N N R N N N 19.963 -45.953 -11.157 2.144  0.865  0.189  C   A1BLG 17 
A1BLG O   O2  O 0 1 N N N N N N 18.909 -45.002 -11.305 2.061  1.816  1.253  O   A1BLG 18 
A1BLG C12 C13 C 0 1 N N S N N N 21.122 -45.367 -10.335 3.452  0.081  0.306  C12 A1BLG 19 
A1BLG C20 C14 C 0 1 N N N N N N 22.812 -43.624 -10.438 4.649  -1.829 -0.548 C20 A1BLG 20 
A1BLG C19 C15 C 0 1 Y N N N N N 22.658 -43.359 -8.962  5.924  -1.073 -0.284 C19 A1BLG 21 
A1BLG C14 C16 C 0 1 Y N N N N N 21.718 -44.084 -8.205  5.920  0.260  0.067  C14 A1BLG 22 
A1BLG C13 C17 C 0 1 N N N N N N 20.730 -44.993 -8.898  4.637  1.041  0.196  C13 A1BLG 23 
A1BLG C18 C18 C 0 1 Y N N N N N 23.510 -42.465 -8.314  7.129  -1.750 -0.400 C18 A1BLG 24 
A1BLG C17 C19 C 0 1 Y N N N N N 23.471 -42.319 -6.936  8.323  -1.097 -0.163 C17 A1BLG 25 
A1BLG C16 C20 C 0 1 Y N N N N N 22.575 -43.053 -6.191  8.318  0.238  0.192  C16 A1BLG 26 
A1BLG C15 C21 C 0 1 Y N N N N N 21.695 -43.921 -6.820  7.119  0.914  0.306  C15 A1BLG 27 
A1BLG H4  H1  H 0 1 N N N N N N 18.951 -47.043 -9.606  0.935  -0.557 1.265  H4  A1BLG 28 
A1BLG H3  H2  H 0 1 N N N N N N 18.627 -47.632 -11.272 1.071  -0.878 -0.481 H3  A1BLG 29 
A1BLG H6  H3  H 0 1 N N N N N N 20.898 -50.837 -9.601  -1.782 2.642  -0.442 H6  A1BLG 30 
A1BLG H7  H4  H 0 1 N N N N N N 22.733 -52.253 -8.847  -3.908 3.817  -0.823 H7  A1BLG 31 
A1BLG H9  H5  H 0 1 N N N N N N 26.390 -52.459 -10.997 -5.504 -1.799 -0.326 H9  A1BLG 32 
A1BLG H8  H6  H 0 1 N N N N N N 25.905 -49.679 -11.680 -7.164 0.672  -0.496 H8  A1BLG 33 
A1BLG H25 H8  H 0 1 N N N N N N 20.887 -43.481 -11.047 3.643  -0.437 -1.679 H25 A1BLG 34 
A1BLG H11 H9  H 0 1 N N N N N N 27.440 -49.758 -9.919  -8.106 -1.409 -1.516 H11 A1BLG 35 
A1BLG H10 H10 H 0 1 N N N N N N 27.242 -51.315 -9.045  -7.571 -3.010 -0.845 H10 A1BLG 36 
A1BLG H16 H11 H 0 1 N N N N N N 23.528 -49.181 -12.561 -4.011 -0.996 0.049  H16 A1BLG 37 
A1BLG H14 H12 H 0 1 N N N N N N 28.205 -52.363 -12.590 -6.676 -2.608 1.669  H14 A1BLG 38 
A1BLG H15 H13 H 0 1 N N N N N N 28.180 -50.568 -12.662 -6.835 -0.838 2.050  H15 A1BLG 39 
A1BLG H13 H14 H 0 1 N N N N N N 29.105 -52.356 -10.275 -8.859 -0.634 0.683  H13 A1BLG 40 
A1BLG H12 H15 H 0 1 N N N N N N 29.615 -50.671 -10.635 -9.033 -2.409 1.030  H12 A1BLG 41 
A1BLG H5  H16 H 0 1 N N N N N N 20.708 -48.520 -9.500  -0.263 1.586  -0.130 H5  A1BLG 42 
A1BLG H   H17 H 0 1 N N N N N N 20.363 -46.184 -12.155 2.117  1.387  -0.768 H   A1BLG 43 
A1BLG H2  H18 H 0 1 N N N N N N 19.259 -44.193 -11.659 2.079  1.421  2.135  H2  A1BLG 44 
A1BLG H1  H19 H 0 1 N N N N N N 21.928 -46.114 -10.291 3.484  -0.437 1.265  H1  A1BLG 45 
A1BLG H23 H20 H 0 1 N N N N N N 23.636 -44.338 -10.581 4.415  -2.452 0.315  H23 A1BLG 46 
A1BLG H24 H21 H 0 1 N N N N N N 23.057 -42.676 -10.939 4.782  -2.464 -1.423 H24 A1BLG 47 
A1BLG H17 H22 H 0 1 N N N N N N 19.755 -44.485 -8.927  4.510  1.674  -0.682 H17 A1BLG 48 
A1BLG H18 H23 H 0 1 N N N N N N 20.643 -45.920 -8.312  4.682  1.665  1.088  H18 A1BLG 49 
A1BLG H22 H24 H 0 1 N N N N N N 24.209 -41.879 -8.893  7.134  -2.794 -0.677 H22 A1BLG 50 
A1BLG H21 H25 H 0 1 N N N N N N 24.143 -41.630 -6.447  9.258  -1.629 -0.256 H21 A1BLG 51 
A1BLG H20 H26 H 0 1 N N N N N N 22.558 -42.953 -5.116  9.249  0.752  0.379  H20 A1BLG 52 
A1BLG H19 H27 H 0 1 N N N N N N 20.983 -44.478 -6.230  7.115  1.958  0.584  H19 A1BLG 53 
# 
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 
A1BLG O1  C2  DOUB N N 1  
A1BLG C10 C7  SING N N 2  
A1BLG C10 C9  SING N N 3  
A1BLG N2  C7  SING N N 4  
A1BLG N2  C6  SING N N 5  
A1BLG C11 C6  DOUB Y N 6  
A1BLG C11 C3  SING Y N 7  
A1BLG C2  C3  SING N N 8  
A1BLG C2  N   SING N N 9  
A1BLG O   C   SING N N 10 
A1BLG C7  C8  SING N N 11 
A1BLG C6  N1  SING Y N 12 
A1BLG C   C1  SING N N 13 
A1BLG C   C12 SING N N 14 
A1BLG C3  C4  DOUB Y N 15 
A1BLG N3  C20 SING N N 16 
A1BLG N3  C12 SING N N 17 
A1BLG C9  C8  SING N N 18 
A1BLG C1  N   SING N N 19 
A1BLG C20 C19 SING N N 20 
A1BLG C12 C13 SING N N 21 
A1BLG N1  C5  DOUB Y N 22 
A1BLG C4  C5  SING Y N 23 
A1BLG C19 C18 DOUB Y N 24 
A1BLG C19 C14 SING Y N 25 
A1BLG C13 C14 SING N N 26 
A1BLG C18 C17 SING Y N 27 
A1BLG C14 C15 DOUB Y N 28 
A1BLG C17 C16 DOUB Y N 29 
A1BLG C15 C16 SING Y N 30 
A1BLG C1  H4  SING N N 31 
A1BLG C1  H3  SING N N 32 
A1BLG C4  H6  SING N N 33 
A1BLG C5  H7  SING N N 34 
A1BLG C7  H9  SING N N 35 
A1BLG N2  H8  SING N N 36 
A1BLG N3  H25 SING N N 37 
A1BLG C8  H11 SING N N 38 
A1BLG C8  H10 SING N N 39 
A1BLG C11 H16 SING N N 40 
A1BLG C10 H14 SING N N 41 
A1BLG C10 H15 SING N N 42 
A1BLG C9  H13 SING N N 43 
A1BLG C9  H12 SING N N 44 
A1BLG N   H5  SING N N 45 
A1BLG C   H   SING N N 46 
A1BLG O   H2  SING N N 47 
A1BLG C12 H1  SING N N 48 
A1BLG C20 H23 SING N N 49 
A1BLG C20 H24 SING N N 50 
A1BLG C13 H17 SING N N 51 
A1BLG C13 H18 SING N N 52 
A1BLG C18 H22 SING N N 53 
A1BLG C17 H21 SING N N 54 
A1BLG C16 H20 SING N N 55 
A1BLG C15 H19 SING N N 56 
# 
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 
A1BLG SMILES           ACDLabs              14.52   "O=C(NCC(O)C1Cc2ccccc2CN1)c1ccnc(NC2CCC2)c1"                                                                                                                                               
A1BLG InChI            InChI                1.06    "InChI=1S/C21H26N4O2/c26-19(18-10-14-4-1-2-5-16(14)12-23-18)13-24-21(27)15-8-9-22-20(11-15)25-17-6-3-7-17/h1-2,4-5,8-9,11,17-19,23,26H,3,6-7,10,12-13H2,(H,22,25)(H,24,27)/t18-,19+/m0/s1" 
A1BLG InChIKey         InChI                1.06    JVNKVYGCQWKVQT-RBUKOAKNSA-N                                                                                                                                                                
A1BLG SMILES_CANONICAL CACTVS               3.385   "O[C@H](CNC(=O)c1ccnc(NC2CCC2)c1)[C@@H]3Cc4ccccc4CN3"                                                                                                                                      
A1BLG SMILES           CACTVS               3.385   "O[CH](CNC(=O)c1ccnc(NC2CCC2)c1)[CH]3Cc4ccccc4CN3"                                                                                                                                         
A1BLG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)C[C@H](NC2)[C@@H](CNC(=O)c3ccnc(c3)NC4CCC4)O"                                                                                                                                  
A1BLG SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)CC(NC2)C(CNC(=O)c3ccnc(c3)NC4CCC4)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 
A1BLG "SYSTEMATIC NAME" ACDLabs              14.52   "2-(cyclobutylamino)-N-{(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl}pyridine-4-carboxamide"           
A1BLG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(cyclobutylamino)-~{N}-[(2~{R})-2-oxidanyl-2-[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]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 
A1BLG "Create component" 2024-12-16 RCSB 
A1BLG "Initial release"  2025-03-05 RCSB 
# 
