data_A1BLM
# 
_chem_comp.id                                    A1BLM 
_chem_comp.name                                  pemrametostat 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "GSK3326595; 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide" 
_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                        452.549 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLM 
_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        9MGL 
_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 
A1BLM C1  C1  C 0 1 N N N N N N 31.049 -49.871 -10.430 8.656   1.872  0.682  C1  A1BLM 1  
A1BLM C2  C2  C 0 1 N N N N N N 28.643 -50.275 -9.773  7.622   0.518  -1.077 C2  A1BLM 2  
A1BLM C3  C3  C 0 1 N N N N N N 27.637 -51.422 -9.875  7.012   -0.864 -0.827 C3  A1BLM 3  
A1BLM C4  C4  C 0 1 N N N N N N 27.174 -51.617 -11.306 5.596   -0.699 -0.269 C4  A1BLM 4  
A1BLM C5  C5  C 0 1 N N N N N N 28.304 -51.341 -12.286 5.655   0.052  1.063  C5  A1BLM 5  
A1BLM C9  C6  C 0 1 Y N N N N N 22.547 -49.972 -11.015 1.414   -1.257 -0.273 C9  A1BLM 6  
A1BLM C10 C7  C 0 1 Y N N N N N 23.292 -51.451 -9.473  1.755   -3.502 0.122  C10 A1BLM 7  
A1BLM C8  C8  C 0 1 Y N N N N N 23.802 -49.953 -11.627 2.791   -1.057 -0.275 C8  A1BLM 8  
A1BLM C7  C9  C 0 1 Y N N N N N 24.768 -50.772 -11.051 3.620   -2.164 -0.068 C7  A1BLM 9  
A1BLM C6  C10 C 0 1 N N N N N N 29.649 -51.539 -11.613 6.250   1.445  0.834  C6  A1BLM 10 
A1BLM O2  O1  O 0 1 N N N N N N 18.757 -45.410 -10.572 -3.406  -0.681 -1.668 O2  A1BLM 11 
A1BLM O1  O2  O 0 1 N N N N N N 21.456 -48.824 -12.781 0.928   0.999  -0.669 O1  A1BLM 12 
A1BLM N1  N1  N 0 1 N N N N N N 26.006 -50.808 -11.653 4.997   -2.019 -0.060 N1  A1BLM 13 
A1BLM C12 C11 C 0 1 N N N N N N 19.609 -47.616 -11.145 -1.761  0.799  -0.697 C12 A1BLM 14 
A1BLM C13 C12 C 0 1 N N S N N N 19.895 -46.282 -10.467 -3.205  0.297  -0.646 C13 A1BLM 15 
A1BLM C14 C13 C 0 1 N N N N N N 21.133 -45.569 -10.999 -4.161  1.471  -0.868 C14 A1BLM 16 
A1BLM C15 C14 C 0 1 N N N N N N 22.629 -43.707 -10.750 -6.501  2.053  -1.114 C15 A1BLM 17 
A1BLM N2  N2  N 0 1 Y N N N N N 22.283 -50.722 -9.945  0.941   -2.487 -0.070 N2  A1BLM 18 
A1BLM C16 C15 C 0 1 N N N N N N 22.828 -42.326 -10.161 -7.880  1.413  -1.270 C16 A1BLM 19 
A1BLM C17 C16 C 0 1 Y N N N N N 22.875 -42.456 -8.664  -8.218  0.612  -0.039 C17 A1BLM 20 
A1BLM C18 C17 C 0 1 Y N N N N N 23.655 -41.592 -7.905  -9.540  0.250  0.172  C18 A1BLM 21 
A1BLM N3  N3  N 0 1 Y N N N N N 24.541 -51.529 -9.958  3.066   -3.356 0.122  N3  A1BLM 22 
A1BLM C19 C18 C 0 1 Y N N N N N 23.832 -41.809 -6.554  -9.892  -0.486 1.286  C19 A1BLM 23 
A1BLM C20 C19 C 0 1 Y N N N N N 23.216 -42.877 -5.942  -8.922  -0.864 2.195  C20 A1BLM 24 
A1BLM C22 C20 C 0 1 Y N N N N N 22.223 -43.531 -8.040  -7.250  0.237  0.869  C22 A1BLM 25 
A1BLM C23 C21 C 0 1 N N N N N N 21.359 -44.474 -8.853  -5.803  0.611  0.687  C23 A1BLM 26 
A1BLM N   N4  N 0 1 N N N N N N 29.854 -50.523 -10.578 7.550   1.299  0.165  N   A1BLM 27 
A1BLM C   C22 C 0 1 N N N N N N 31.154 -48.791 -9.375  8.547   2.768  1.888  C   A1BLM 28 
A1BLM O   O3  O 0 1 N N N N N N 32.001 -50.139 -11.153 9.739   1.662  0.178  O   A1BLM 29 
A1BLM C11 C23 C 0 1 N N N N N N 21.467 -49.113 -11.595 0.487   -0.119 -0.489 C11 A1BLM 30 
A1BLM C21 C24 C 0 1 Y N N N N N 22.405 -43.727 -6.674  -7.606  -0.503 1.986  C21 A1BLM 31 
A1BLM N4  N5  N 0 1 N N N N N N 20.604 -48.585 -10.725 -0.845  -0.325 -0.485 N4  A1BLM 32 
A1BLM N5  N6  N 0 1 N N N N N N 21.361 -44.294 -10.308 -5.547  1.012  -0.700 N5  A1BLM 33 
A1BLM H5  H1  H 0 1 N N N N N N 28.936 -50.154 -8.720  8.664   0.409  -1.380 H5  A1BLM 34 
A1BLM H4  H2  H 0 1 N N N N N N 28.164 -49.351 -10.129 7.065   1.027  -1.864 H4  A1BLM 35 
A1BLM H7  H3  H 0 1 N N N N N N 28.112 -52.349 -9.522  6.972   -1.419 -1.764 H7  A1BLM 36 
A1BLM H6  H4  H 0 1 N N N N N N 26.766 -51.193 -9.244  7.625   -1.407 -0.107 H6  A1BLM 37 
A1BLM H8  H5  H 0 1 N N N N N N 26.898 -52.676 -11.418 4.991   -0.134 -0.978 H8  A1BLM 38 
A1BLM H9  H6  H 0 1 N N N N N N 28.221 -52.031 -13.139 4.649   0.149  1.470  H9  A1BLM 39 
A1BLM H10 H7  H 0 1 N N N N N N 28.227 -50.304 -12.644 6.280   -0.500 1.765  H10 A1BLM 40 
A1BLM H15 H8  H 0 1 N N N N N N 23.081 -52.049 -8.599  1.338   -4.485 0.284  H15 A1BLM 41 
A1BLM H14 H9  H 0 1 N N N N N N 24.010 -49.341 -12.493 3.208   -0.073 -0.433 H14 A1BLM 42 
A1BLM H12 H10 H 0 1 N N N N N N 29.681 -52.538 -11.153 5.579   2.030  0.205  H12 A1BLM 43 
A1BLM H11 H11 H 0 1 N N N N N N 30.447 -51.457 -12.366 6.383   1.947  1.792  H11 A1BLM 44 
A1BLM H19 H12 H 0 1 N N N N N N 18.950 -44.584 -10.145 -3.250  -0.352 -2.564 H19 A1BLM 45 
A1BLM H13 H13 H 0 1 N N N N N N 26.334 -49.864 -11.605 5.565   -2.792 0.085  H13 A1BLM 46 
A1BLM H17 H14 H 0 1 N N N N N N 19.654 -47.491 -12.237 -1.566  1.247  -1.672 H17 A1BLM 47 
A1BLM H18 H15 H 0 1 N N N N N N 18.607 -47.968 -10.857 -1.607  1.545  0.082  H18 A1BLM 48 
A1BLM H   H16 H 0 1 N N N N N N 20.073 -46.490 -9.402  -3.399  -0.150 0.329  H   A1BLM 49 
A1BLM H21 H17 H 0 1 N N N N N N 22.009 -46.217 -10.851 -3.947  2.256  -0.142 H21 A1BLM 50 
A1BLM H20 H18 H 0 1 N N N N N N 20.999 -45.374 -12.073 -4.028  1.862  -1.877 H20 A1BLM 51 
A1BLM H22 H19 H 0 1 N N N N N N 23.456 -44.357 -10.429 -6.186  2.481  -2.066 H22 A1BLM 52 
A1BLM H23 H20 H 0 1 N N N N N N 22.626 -43.632 -11.847 -6.544  2.836  -0.357 H23 A1BLM 53 
A1BLM H25 H21 H 0 1 N N N N N N 23.773 -41.898 -10.527 -8.628  2.194  -1.411 H25 A1BLM 54 
A1BLM H24 H22 H 0 1 N N N N N N 21.992 -41.673 -10.452 -7.878  0.756  -2.140 H24 A1BLM 55 
A1BLM H26 H23 H 0 1 N N N N N N 24.127 -40.743 -8.377  -10.297 0.545  -0.539 H26 A1BLM 56 
A1BLM H27 H24 H 0 1 N N N N N N 24.454 -41.141 -5.977  -10.922 -0.766 1.446  H27 A1BLM 57 
A1BLM H28 H25 H 0 1 N N N N N N 23.366 -43.052 -4.887  -9.193  -1.440 3.068  H28 A1BLM 58 
A1BLM H30 H26 H 0 1 N N N N N N 21.701 -45.499 -8.645  -5.558  1.439  1.352  H30 A1BLM 59 
A1BLM H31 H27 H 0 1 N N N N N N 20.322 -44.356 -8.506  -5.175  -0.244 0.936  H31 A1BLM 60 
A1BLM H1  H28 H 0 1 N N N N N N 32.162 -48.350 -9.400  7.519   2.764  2.252  H1  A1BLM 61 
A1BLM H2  H29 H 0 1 N N N N N N 30.407 -48.009 -9.576  9.211   2.404  2.672  H2  A1BLM 62 
A1BLM H3  H30 H 0 1 N N N N N N 30.969 -49.229 -8.383  8.831   3.784  1.614  H3  A1BLM 63 
A1BLM H29 H31 H 0 1 N N N N N N 21.909 -44.550 -6.181  -6.848  -0.799 2.697  H29 A1BLM 64 
A1BLM H16 H32 H 0 1 N N N N N N 20.644 -48.862 -9.765  -1.197  -1.217 -0.341 H16 A1BLM 65 
# 
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 
A1BLM C   C1  SING N N 1  
A1BLM O   C1  DOUB N N 2  
A1BLM C1  N   SING N N 3  
A1BLM N   C2  SING N N 4  
A1BLM C2  C3  SING N N 5  
A1BLM C3  C4  SING N N 6  
A1BLM C5  C4  SING N N 7  
A1BLM C6  C5  SING N N 8  
A1BLM N   C6  SING N N 9  
A1BLM C4  N1  SING N N 10 
A1BLM N1  C7  SING N N 11 
A1BLM C7  C8  DOUB Y N 12 
A1BLM C8  C9  SING Y N 13 
A1BLM N2  C9  DOUB Y N 14 
A1BLM C10 N2  SING Y N 15 
A1BLM N3  C10 DOUB Y N 16 
A1BLM C7  N3  SING Y N 17 
A1BLM C9  C11 SING N N 18 
A1BLM C11 O1  DOUB N N 19 
A1BLM N4  C11 SING N N 20 
A1BLM C12 N4  SING N N 21 
A1BLM C13 C12 SING N N 22 
A1BLM O2  C13 SING N N 23 
A1BLM C14 C13 SING N N 24 
A1BLM N5  C14 SING N N 25 
A1BLM N5  C15 SING N N 26 
A1BLM C15 C16 SING N N 27 
A1BLM C16 C17 SING N N 28 
A1BLM C17 C18 DOUB Y N 29 
A1BLM C18 C19 SING Y N 30 
A1BLM C19 C20 DOUB Y N 31 
A1BLM C20 C21 SING Y N 32 
A1BLM C21 C22 DOUB Y N 33 
A1BLM C17 C22 SING Y N 34 
A1BLM C22 C23 SING N N 35 
A1BLM C23 N5  SING N N 36 
A1BLM C2  H5  SING N N 37 
A1BLM C2  H4  SING N N 38 
A1BLM C3  H7  SING N N 39 
A1BLM C3  H6  SING N N 40 
A1BLM C4  H8  SING N N 41 
A1BLM C5  H9  SING N N 42 
A1BLM C5  H10 SING N N 43 
A1BLM C10 H15 SING N N 44 
A1BLM C8  H14 SING N N 45 
A1BLM C6  H12 SING N N 46 
A1BLM C6  H11 SING N N 47 
A1BLM O2  H19 SING N N 48 
A1BLM N1  H13 SING N N 49 
A1BLM C12 H17 SING N N 50 
A1BLM C12 H18 SING N N 51 
A1BLM C13 H   SING N N 52 
A1BLM C14 H21 SING N N 53 
A1BLM C14 H20 SING N N 54 
A1BLM C15 H22 SING N N 55 
A1BLM C15 H23 SING N N 56 
A1BLM C16 H25 SING N N 57 
A1BLM C16 H24 SING N N 58 
A1BLM C18 H26 SING N N 59 
A1BLM C19 H27 SING N N 60 
A1BLM C20 H28 SING N N 61 
A1BLM C23 H30 SING N N 62 
A1BLM C23 H31 SING N N 63 
A1BLM C   H1  SING N N 64 
A1BLM C   H2  SING N N 65 
A1BLM C   H3  SING N N 66 
A1BLM C21 H29 SING N N 67 
A1BLM N4  H16 SING N N 68 
# 
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 
A1BLM SMILES           ACDLabs              14.52   "CC(=O)N1CCC(CC1)Nc1cc(ncn1)C(=O)NCC(O)CN1Cc2ccccc2CC1"                                                                                                                                             
A1BLM InChI            InChI                1.06    "InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1" 
A1BLM InChIKey         InChI                1.06    JLCCNYVTIWRPIZ-NRFANRHFSA-N                                                                                                                                                                         
A1BLM SMILES_CANONICAL CACTVS               3.385   "CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NC[C@H](O)CN3CCc4ccccc4C3"                                                                                                                                         
A1BLM SMILES           CACTVS               3.385   "CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NC[CH](O)CN3CCc4ccccc4C3"                                                                                                                                          
A1BLM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NC[C@@H](CN3CCc4ccccc4C3)O"                                                                                                                                        
A1BLM SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NCC(CN3CCc4ccccc4C3)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 
A1BLM "SYSTEMATIC NAME" ACDLabs              14.52   "6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide"              
A1BLM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-6-[(1-ethanoylpiperidin-4-yl)amino]pyrimidine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1BLM GSK3326595                                                                                                               AUTHOR ?                 
2 A1BLM "6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide" PDB    "systematic name" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BLM "Create component" 2024-12-16 RCSB 
A1BLM "Initial release"  2025-03-05 RCSB 
# 
