data_A1BLO
# 
_chem_comp.id                                    A1BLO 
_chem_comp.name                                  "(3S,4R)-4-[({3-[(2-amino-4-{[(3S)-1-hydroxyhexan-3-yl]amino}-5H-pyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H38 N6 O4" 
_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                        534.650 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLO 
_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        9MHX 
_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 
A1BLO N1  N1  N 0 1 Y N N N N N 18.022 -22.010 -33.252 -2.401 1.844  2.699  N1  A1BLO 1  
A1BLO C7  C1  C 0 1 Y N N N N N 18.800 -27.648 -34.067 0.271  -0.974 -1.394 C7  A1BLO 2  
A1BLO C8  C2  C 0 1 Y N N N N N 19.965 -23.366 -34.096 -3.541 -0.341 1.922  C8  A1BLO 3  
A1BLO N2  N2  N 0 1 Y N N N N N 15.844 -22.817 -33.846 -1.019 2.859  1.141  N2  A1BLO 4  
A1BLO C9  C3  C 0 1 Y N N N N N 18.532 -28.774 -33.297 1.372  -1.810 -1.374 C9  A1BLO 5  
A1BLO O1  O1  O 0 1 N N N N N N 19.042 -26.486 -27.962 6.680  -1.936 0.752  O1  A1BLO 6  
A1BLO C1  C4  C 0 1 Y N N N N N 22.363 -23.272 -34.188 -5.039 -2.054 2.678  C1  A1BLO 7  
A1BLO C5  C5  C 0 1 Y N N N N N 21.207 -25.052 -35.333 -4.134 -2.166 0.458  C5  A1BLO 8  
A1BLO C6  C6  C 0 1 Y N N N N N 16.766 -29.350 -34.836 -0.066 -3.719 -1.518 C6  A1BLO 9  
A1BLO N3  N3  N 0 1 Y N N N N N 18.707 -24.929 -35.169 -2.575 -0.249 -0.117 N3  A1BLO 10 
A1BLO C4  C7  C 0 1 Y N N N N N 17.528 -29.632 -33.717 1.203  -3.181 -1.437 C4  A1BLO 11 
A1BLO O4  O2  O 0 1 N N N N N N 16.283 -27.798 -36.651 -2.424 -3.409 -1.601 O4  A1BLO 12 
A1BLO C3  C8  C 0 1 Y N N N N N 21.161 -22.748 -33.739 -4.352 -0.885 2.918  C3  A1BLO 13 
A1BLO O3  O3  O 0 1 N N N N N N 13.205 -27.862 -33.343 -1.459 3.872  -4.681 O3  A1BLO 14 
A1BLO C2  C9  C 0 1 Y N N N N N 22.386 -24.409 -34.981 -4.929 -2.692 1.451  C2  A1BLO 15 
A1BLO N4  N4  N 0 1 N N N N N N 16.128 -20.853 -32.693 -1.298 3.826  3.251  N4  A1BLO 16 
A1BLO C10 C10 C 0 1 Y N N N N N 18.043 -27.325 -35.191 -1.001 -1.507 -1.470 C10 A1BLO 17 
A1BLO C11 C11 C 0 1 Y N N N N N 18.562 -23.055 -33.890 -2.693 0.859  1.849  C11 A1BLO 18 
A1BLO C12 C12 C 0 1 Y N N N N N 20.003 -24.521 -34.892 -3.429 -0.986 0.680  C12 A1BLO 19 
A1BLO C13 C13 C 0 1 Y N N N N N 17.817 -24.032 -34.557 -2.123 0.865  0.571  C13 A1BLO 20 
A1BLO C14 C14 C 0 1 Y N N N N N 17.007 -28.189 -35.558 -1.173 -2.882 -1.526 C14 A1BLO 21 
A1BLO C15 C15 C 0 1 Y N N N N N 16.359 -23.870 -34.502 -1.260 1.916  0.237  C15 A1BLO 22 
A1BLO C16 C16 C 0 1 Y N N N N N 16.679 -21.928 -33.262 -1.580 2.818  2.342  C16 A1BLO 23 
A1BLO C17 C17 C 0 1 N N N N N N 18.132 -27.388 -28.611 5.560  -2.057 -0.153 C17 A1BLO 24 
A1BLO C18 C18 C 0 1 N N N N N N 20.306 -27.134 -27.958 6.103  -1.564 2.023  C18 A1BLO 25 
A1BLO C19 C19 C 0 1 N N R N N N 18.955 -28.271 -29.558 4.633  -0.875 0.208  C19 A1BLO 26 
A1BLO C20 C20 C 0 1 N N S N N N 20.416 -27.769 -29.326 4.998  -0.544 1.672  C20 A1BLO 27 
A1BLO C21 C21 C 0 1 N N N N N N 13.729 -23.442 -38.857 3.198  2.586  0.928  C21 A1BLO 28 
A1BLO C22 C22 C 0 1 N N N N N N 15.091 -28.514 -36.956 -2.532 -4.833 -1.556 C22 A1BLO 29 
A1BLO C23 C23 C 0 1 N N N N N N 18.362 -26.085 -35.993 -2.201 -0.595 -1.491 C23 A1BLO 30 
A1BLO C24 C24 C 0 1 N N N N N N 19.173 -28.940 -31.938 2.759  -1.226 -1.285 C24 A1BLO 31 
A1BLO C25 C25 C 0 1 N N N N N N 14.379 -23.495 -37.480 1.727  2.721  0.530  C25 A1BLO 32 
A1BLO C26 C26 C 0 1 N N N N N N 13.484 -24.091 -36.429 1.620  2.838  -0.992 C26 A1BLO 33 
A1BLO C27 C27 C 0 1 N N N N N N 13.393 -25.989 -34.806 0.079  3.354  -2.890 C27 A1BLO 34 
A1BLO C28 C28 C 0 1 N N N N N N 13.804 -26.592 -33.487 -1.349 3.762  -3.260 C28 A1BLO 35 
A1BLO C29 C29 C 0 1 N N S N N N 14.027 -24.631 -35.103 0.167  3.119  -1.380 C29 A1BLO 36 
A1BLO N5  N5  N 0 1 N N N N N N 15.493 -24.736 -35.097 -0.668 1.972  -1.015 N5  A1BLO 37 
A1BLO N6  N6  N 0 1 N N N N N N 18.501 -28.089 -30.947 3.223  -1.278 0.107  N6  A1BLO 38 
A1BLO O2  O4  O 0 1 N N N N N N 21.369 -28.836 -29.314 5.498  0.791  1.773  O2  A1BLO 39 
A1BLO H7  H1  H 0 1 N N N N N N 19.620 -27.004 -33.785 0.406  0.097  -1.345 H7  A1BLO 40 
A1BLO H1  H2  H 0 1 N N N N N N 23.291 -22.790 -33.917 -5.667 -2.477 3.449  H1  A1BLO 41 
A1BLO H5  H3  H 0 1 N N N N N N 21.226 -25.947 -35.937 -4.054 -2.671 -0.494 H5  A1BLO 42 
A1BLO H6  H4  H 0 1 N N N N N N 15.987 -30.030 -35.147 -0.198 -4.790 -1.567 H6  A1BLO 43 
A1BLO H4  H5  H 0 1 N N N N N N 17.337 -30.537 -33.160 2.065  -3.832 -1.422 H4  A1BLO 44 
A1BLO H3  H6  H 0 1 N N N N N N 21.152 -21.866 -33.116 -4.440 -0.392 3.875  H3  A1BLO 45 
A1BLO H38 H7  H 0 1 N N N N N N 13.464 -28.242 -32.512 -2.317 4.201  -4.984 H38 A1BLO 46 
A1BLO H2  H8  H 0 1 N N N N N N 23.331 -24.799 -35.329 -5.473 -3.608 1.273  H2  A1BLO 47 
A1BLO H34 H9  H 0 1 N N N N N N 15.135 -20.890 -32.802 -0.698 4.547  3.004  H34 A1BLO 48 
A1BLO H33 H10 H 0 1 N N N N N N 16.356 -20.837 -31.720 -1.701 3.810  4.133  H33 A1BLO 49 
A1BLO H9  H11 H 0 1 N N N N N N 17.384 -26.820 -29.183 5.897  -1.974 -1.186 H9  A1BLO 50 
A1BLO H8  H12 H 0 1 N N N N N N 17.624 -28.013 -27.862 5.047  -3.006 0.003  H8  A1BLO 51 
A1BLO H10 H13 H 0 1 N N N N N N 20.346 -27.901 -27.170 5.672  -2.437 2.514  H10 A1BLO 52 
A1BLO H11 H14 H 0 1 N N N N N N 21.115 -26.405 -27.802 6.858  -1.105 2.661  H11 A1BLO 53 
A1BLO H12 H15 H 0 1 N N N N N N 18.874 -29.325 -29.254 4.833  -0.021 -0.439 H12 A1BLO 54 
A1BLO H13 H16 H 0 1 N N N N N N 20.670 -27.010 -30.080 4.133  -0.677 2.321  H13 A1BLO 55 
A1BLO H14 H17 H 0 1 N N N N N N 14.431 -22.998 -39.578 3.732  3.498  0.661  H14 A1BLO 56 
A1BLO H15 H18 H 0 1 N N N N N N 13.469 -24.461 -39.179 3.270  2.424  2.003  H15 A1BLO 57 
A1BLO H16 H19 H 0 1 N N N N N N 12.817 -22.829 -38.808 3.641  1.740  0.403  H16 A1BLO 58 
A1BLO H17 H20 H 0 1 N N N N N N 14.625 -28.085 -37.855 -2.055 -5.261 -2.438 H17 A1BLO 59 
A1BLO H19 H21 H 0 1 N N N N N N 15.335 -29.571 -37.139 -2.039 -5.207 -0.659 H19 A1BLO 60 
A1BLO H18 H22 H 0 1 N N N N N N 14.392 -28.440 -36.110 -3.584 -5.118 -1.538 H18 A1BLO 61 
A1BLO H21 H23 H 0 1 N N N N N N 19.213 -26.307 -36.654 -3.034 -1.102 -1.977 H21 A1BLO 62 
A1BLO H20 H24 H 0 1 N N N N N N 17.482 -25.828 -36.601 -1.957 0.314  -2.041 H20 A1BLO 63 
A1BLO H22 H25 H 0 1 N N N N N N 19.093 -29.992 -31.626 3.436  -1.801 -1.916 H22 A1BLO 64 
A1BLO H23 H26 H 0 1 N N N N N N 20.234 -28.655 -32.000 2.739  -0.190 -1.623 H23 A1BLO 65 
A1BLO H24 H27 H 0 1 N N N N N N 15.293 -24.103 -37.547 1.178  1.842  0.866  H24 A1BLO 66 
A1BLO H25 H28 H 0 1 N N N N N N 14.641 -22.471 -37.177 1.306  3.613  0.993  H25 A1BLO 67 
A1BLO H27 H29 H 0 1 N N N N N N 12.756 -23.309 -36.167 2.253  3.654  -1.340 H27 A1BLO 68 
A1BLO H26 H30 H 0 1 N N N N N N 12.962 -24.931 -36.911 1.944  1.905  -1.452 H26 A1BLO 69 
A1BLO H28 H31 H 0 1 N N N N N N 12.300 -25.865 -34.802 0.343  2.437  -3.416 H28 A1BLO 70 
A1BLO H29 H32 H 0 1 N N N N N N 13.680 -26.686 -35.607 0.769  4.148  -3.175 H29 A1BLO 71 
A1BLO H30 H33 H 0 1 N N N N N N 14.899 -26.697 -33.457 -1.583 4.722  -2.801 H30 A1BLO 72 
A1BLO H31 H34 H 0 1 N N N N N N 13.476 -25.937 -32.666 -2.047 3.007  -2.899 H31 A1BLO 73 
A1BLO H32 H35 H 0 1 N N N N N N 13.722 -23.936 -34.307 -0.185 4.007  -0.854 H32 A1BLO 74 
A1BLO H35 H36 H 0 1 N N N N N N 15.689 -25.626 -34.685 -0.806 1.251  -1.650 H35 A1BLO 75 
A1BLO H36 H37 H 0 1 N N N N N N 18.657 -27.135 -31.201 2.641  -0.710 0.704  H36 A1BLO 76 
A1BLO H37 H39 H 0 1 N N N N N N 22.239 -28.483 -29.170 5.744  1.052  2.671  H37 A1BLO 77 
# 
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 
A1BLO C21 C25 SING N N 1  
A1BLO C25 C26 SING N N 2  
A1BLO C22 O4  SING N N 3  
A1BLO O4  C14 SING N N 4  
A1BLO C26 C29 SING N N 5  
A1BLO C23 C10 SING N N 6  
A1BLO C23 N3  SING N N 7  
A1BLO C14 C10 DOUB Y N 8  
A1BLO C14 C6  SING Y N 9  
A1BLO C5  C2  DOUB Y N 10 
A1BLO C5  C12 SING Y N 11 
A1BLO C10 C7  SING Y N 12 
A1BLO N3  C12 SING Y N 13 
A1BLO N3  C13 SING Y N 14 
A1BLO C29 N5  SING N N 15 
A1BLO C29 C27 SING N N 16 
A1BLO N5  C15 SING N N 17 
A1BLO C2  C1  SING Y N 18 
A1BLO C12 C8  DOUB Y N 19 
A1BLO C6  C4  DOUB Y N 20 
A1BLO C27 C28 SING N N 21 
A1BLO C13 C15 DOUB Y N 22 
A1BLO C13 C11 SING Y N 23 
A1BLO C15 N2  SING Y N 24 
A1BLO C1  C3  DOUB Y N 25 
A1BLO C8  C11 SING Y N 26 
A1BLO C8  C3  SING Y N 27 
A1BLO C7  C9  DOUB Y N 28 
A1BLO C11 N1  DOUB Y N 29 
A1BLO N2  C16 DOUB Y N 30 
A1BLO C4  C9  SING Y N 31 
A1BLO C28 O3  SING N N 32 
A1BLO C9  C24 SING N N 33 
A1BLO C16 N1  SING Y N 34 
A1BLO C16 N4  SING N N 35 
A1BLO C24 N6  SING N N 36 
A1BLO N6  C19 SING N N 37 
A1BLO C19 C20 SING N N 38 
A1BLO C19 C17 SING N N 39 
A1BLO C20 O2  SING N N 40 
A1BLO C20 C18 SING N N 41 
A1BLO C17 O1  SING N N 42 
A1BLO O1  C18 SING N N 43 
A1BLO C7  H7  SING N N 44 
A1BLO C1  H1  SING N N 45 
A1BLO C5  H5  SING N N 46 
A1BLO C6  H6  SING N N 47 
A1BLO C4  H4  SING N N 48 
A1BLO C3  H3  SING N N 49 
A1BLO O3  H38 SING N N 50 
A1BLO C2  H2  SING N N 51 
A1BLO N4  H34 SING N N 52 
A1BLO N4  H33 SING N N 53 
A1BLO C17 H9  SING N N 54 
A1BLO C17 H8  SING N N 55 
A1BLO C18 H10 SING N N 56 
A1BLO C18 H11 SING N N 57 
A1BLO C19 H12 SING N N 58 
A1BLO C20 H13 SING N N 59 
A1BLO C21 H14 SING N N 60 
A1BLO C21 H15 SING N N 61 
A1BLO C21 H16 SING N N 62 
A1BLO C22 H17 SING N N 63 
A1BLO C22 H19 SING N N 64 
A1BLO C22 H18 SING N N 65 
A1BLO C23 H21 SING N N 66 
A1BLO C23 H20 SING N N 67 
A1BLO C24 H22 SING N N 68 
A1BLO C24 H23 SING N N 69 
A1BLO C25 H24 SING N N 70 
A1BLO C25 H25 SING N N 71 
A1BLO C26 H27 SING N N 72 
A1BLO C26 H26 SING N N 73 
A1BLO C27 H28 SING N N 74 
A1BLO C27 H29 SING N N 75 
A1BLO C28 H30 SING N N 76 
A1BLO C28 H31 SING N N 77 
A1BLO C29 H32 SING N N 78 
A1BLO N5  H35 SING N N 79 
A1BLO N6  H36 SING N N 80 
A1BLO O2  H37 SING N N 81 
# 
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 
A1BLO SMILES           ACDLabs              14.52   "OC1COCC1NCc1ccc(OC)c(Cn2c3ccccc3c3nc(N)nc(NC(CCC)CCO)c32)c1"                                                                                                                                                                                 
A1BLO InChI            InChI                1.06    "InChI=1S/C29H38N6O4/c1-3-6-20(11-12-36)32-28-27-26(33-29(30)34-28)21-7-4-5-8-23(21)35(27)15-19-13-18(9-10-25(19)38-2)14-31-22-16-39-17-24(22)37/h4-5,7-10,13,20,22,24,31,36-37H,3,6,11-12,14-17H2,1-2H3,(H3,30,32,33,34)/t20-,22+,24+/m0/s1" 
A1BLO InChIKey         InChI                1.06    GOSKAGBBCZLSSL-BGWNEDDSSA-N                                                                                                                                                                                                                   
A1BLO SMILES_CANONICAL CACTVS               3.385   "CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[C@@H]5COC[C@H]5O)ccc4OC)c12"                                                                                                                                                                     
A1BLO SMILES           CACTVS               3.385   "CCC[CH](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[CH]5COC[CH]5O)ccc4OC)c12"                                                                                                                                                                          
A1BLO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC[C@@H](CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CN[C@@H]5COC[C@H]5O)nc(n1)N"                                                                                                                                                                     
A1BLO SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCC(CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CNC5COCC5O)nc(n1)N"                                                                                                                                                                                   
# 
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 
A1BLO "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,4R)-4-[({3-[(2-amino-4-{[(3S)-1-hydroxyhexan-3-yl]amino}-5H-pyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol"       
A1BLO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S},4~{R})-4-[[3-[[2-azanyl-4-[[(3~{S})-1-oxidanylhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxy-phenyl]methylamino]oxolan-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BLO "Create component" 2024-12-16 RCSB 
A1BLO "Initial release"  2025-03-05 RCSB 
# 
