data_A1BLN
# 
_chem_comp.id                                    A1BLN 
_chem_comp.name                                  "(3S,4R)-4-[({3-[(5-amino-7-{[(3S)-1-hydroxyhexan-3-yl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H35 N7 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                        485.579 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLN 
_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        9MHY 
_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 
A1BLN N1  N1  N 0 1 Y N N N N N 50.358 -13.848 -56.724 -0.011 -0.087 1.914  N1  A1BLN 1  
A1BLN N3  N2  N 0 1 Y N N N N N 50.310 -9.437  -58.009 4.210  -1.407 1.010  N3  A1BLN 2  
A1BLN C4  C1  C 0 1 Y N N N N N 49.540 -13.028 -56.103 0.566  -0.850 2.800  C4  A1BLN 3  
A1BLN C5  C2  C 0 1 Y N N N N N 50.054 -15.537 -61.137 -3.118 1.614  -0.625 C5  A1BLN 4  
A1BLN C6  C3  C 0 1 Y N N N N N 51.600 -14.195 -59.818 -0.762 1.605  -0.196 C6  A1BLN 5  
A1BLN C7  C4  C 0 1 Y N N N N N 49.622 -11.674 -56.641 1.868  -1.160 2.353  C7  A1BLN 6  
A1BLN C8  C5  C 0 1 Y N N N N N 50.575 -11.799 -57.659 2.038  -0.519 1.115  C8  A1BLN 7  
A1BLN C10 C6  C 0 1 Y N N N N N 50.884 -10.593 -58.379 3.263  -0.668 0.446  C10 A1BLN 8  
A1BLN C13 C7  C 0 1 N N N N N N 44.093 -15.879 -61.600 -7.649 -2.000 0.396  C13 A1BLN 9  
A1BLN C15 C8  C 0 1 N N S N N N 45.235 -14.879 -61.603 -6.216 -2.111 -0.170 C15 A1BLN 10 
A1BLN C17 C9  C 0 1 N N N N N N 54.181 -12.791 -61.970 0.010  4.611  1.752  C17 A1BLN 11 
A1BLN C20 C10 C 0 1 N N N N N N 54.543 -9.404  -59.386 4.256  -2.764 -1.671 C20 A1BLN 12 
A1BLN C21 C11 C 0 1 N N N N N N 53.221 -8.657  -59.400 4.503  -1.486 -2.474 C21 A1BLN 13 
A1BLN C22 C12 C 0 1 N N N N N N 52.403 -9.628  -61.619 5.104  0.934  -2.312 C22 A1BLN 14 
A1BLN C24 C13 C 0 1 N N S N N N 52.083 -9.350  -60.150 4.717  -0.314 -1.515 C24 A1BLN 15 
A1BLN C1  C14 C 0 1 Y N N N N N 50.734 -15.166 -62.285 -3.243 2.805  0.067  C1  A1BLN 16 
A1BLN C2  C15 C 0 1 Y N N N N N 51.825 -14.318 -62.228 -2.130 3.399  0.629  C2  A1BLN 17 
A1BLN C3  C16 C 0 1 Y N N N N N 50.505 -15.052 -59.914 -1.879 1.015  -0.757 C3  A1BLN 18 
A1BLN C9  C17 C 0 1 Y N N N N N 52.257 -13.834 -60.999 -0.885 2.800  0.498  C9  A1BLN 19 
A1BLN C11 C18 C 0 1 Y N N N N N 49.419 -9.437  -56.996 4.013  -1.998 2.184  C11 A1BLN 20 
A1BLN C12 C19 C 0 1 N N N N N N 45.881 -17.128 -61.077 -7.321 -0.002 -0.687 C12 A1BLN 21 
A1BLN C14 C20 C 0 1 N N R N N N 46.433 -15.705 -61.004 -5.996 -0.767 -0.899 C14 A1BLN 22 
A1BLN C16 C21 C 0 1 N N N N N N 55.564 -8.772  -58.410 4.173  -3.958 -2.624 C16 A1BLN 23 
A1BLN C18 C22 C 0 1 N N N N N N 52.069 -13.705 -58.465 0.588  0.952  -0.340 C18 A1BLN 24 
A1BLN C19 C23 C 0 1 N N N N N N 48.802 -16.375 -61.224 -4.335 0.964  -1.231 C19 A1BLN 25 
A1BLN C23 C24 C 0 1 N N N N N N 51.240 -10.215 -62.387 5.438  2.073  -1.347 C23 A1BLN 26 
A1BLN N2  N3  N 0 1 Y N N N N N 49.028 -10.517 -56.288 2.879  -1.888 2.849  N2  A1BLN 27 
A1BLN N4  N4  N 0 1 Y N N N N N 51.004 -13.099 -57.671 0.869  0.144  0.849  N4  A1BLN 28 
A1BLN N5  N5  N 0 1 N N N N N N 48.908 -8.256  -56.639 5.036  -2.759 2.728  N5  A1BLN 29 
A1BLN N6  N6  N 0 1 N N N N N N 51.694 -10.576 -59.460 3.479  -0.056 -0.776 N6  A1BLN 30 
A1BLN N7  N7  N 0 1 N N N N N N 47.685 -15.593 -61.768 -4.875 -0.032 -0.296 N7  A1BLN 31 
A1BLN O1  O1  O 0 1 N N N N N N 44.507 -16.968 -60.786 -8.306 -1.031 -0.450 O1  A1BLN 32 
A1BLN O2  O2  O 0 1 N N N N N N 44.885 -13.749 -60.795 -6.125 -3.201 -1.091 O2  A1BLN 33 
A1BLN O3  O3  O 0 1 N N N N N N 51.625 -10.593 -63.701 5.800  3.237  -2.092 O3  A1BLN 34 
A1BLN O4  O4  O 0 1 N N N N N N 53.338 -13.014 -60.840 0.211  3.382  1.051  O4  A1BLN 35 
A1BLN H4  H1  H 0 1 N N N N N N 48.887 -13.320 -55.294 0.121  -1.189 3.724  H4  A1BLN 36 
A1BLN H8  H2  H 0 1 N N N N N N 43.186 -15.417 -61.183 -8.157 -2.963 0.336  H8  A1BLN 37 
A1BLN H7  H3  H 0 1 N N N N N N 43.890 -16.226 -62.624 -7.625 -1.648 1.428  H7  A1BLN 38 
A1BLN H10 H4  H 0 1 N N N N N N 45.475 -14.579 -62.634 -5.494 -2.231 0.637  H10 A1BLN 39 
A1BLN H14 H5  H 0 1 N N N N N N 55.002 -12.115 -61.688 -0.405 5.354  1.071  H14 A1BLN 40 
A1BLN H15 H6  H 0 1 N N N N N N 54.597 -13.750 -62.312 -0.683 4.448  2.578  H15 A1BLN 41 
A1BLN H16 H7  H 0 1 N N N N N N 53.594 -12.336 -62.781 0.963  4.967  2.142  H16 A1BLN 42 
A1BLN H22 H8  H 0 1 N N N N N N 54.358 -10.444 -59.080 5.077  -2.916 -0.969 H22 A1BLN 43 
A1BLN H21 H9  H 0 1 N N N N N N 54.968 -9.390  -60.400 3.320  -2.672 -1.120 H21 A1BLN 44 
A1BLN H23 H10 H 0 1 N N N N N N 53.390 -7.677  -59.870 5.390  -1.613 -3.096 H23 A1BLN 45 
A1BLN H24 H11 H 0 1 N N N N N N 52.902 -8.513  -58.357 3.641  -1.284 -3.109 H24 A1BLN 46 
A1BLN H26 H12 H 0 1 N N N N N N 53.244 -10.336 -61.665 5.974  0.714  -2.931 H26 A1BLN 47 
A1BLN H25 H13 H 0 1 N N N N N N 52.694 -8.681  -62.097 4.271  1.230  -2.950 H25 A1BLN 48 
A1BLN H29 H14 H 0 1 N N N N N N 51.222 -8.666  -60.132 5.515  -0.558 -0.814 H29 A1BLN 49 
A1BLN H1  H15 H 0 1 N N N N N N 50.407 -15.546 -63.242 -4.212 3.270  0.168  H1  A1BLN 50 
A1BLN H2  H16 H 0 1 N N N N N N 52.339 -14.033 -63.134 -2.228 4.329  1.169  H2  A1BLN 51 
A1BLN H3  H17 H 0 1 N N N N N N 49.991 -15.348 -59.011 -1.783 0.085  -1.297 H3  A1BLN 52 
A1BLN H5  H18 H 0 1 N N N N N N 46.023 -17.553 -62.082 -7.245 0.656  0.178  H5  A1BLN 53 
A1BLN H6  H19 H 0 1 N N N N N N 46.367 -17.776 -60.333 -7.577 0.569  -1.579 H6  A1BLN 54 
A1BLN H9  H20 H 0 1 N N N N N N 46.588 -15.415 -59.954 -5.817 -0.933 -1.962 H9  A1BLN 55 
A1BLN H11 H21 H 0 1 N N N N N N 56.501 -9.347  -58.436 3.300  -3.849 -3.268 H11 A1BLN 56 
A1BLN H13 H22 H 0 1 N N N N N N 55.763 -7.733  -58.710 5.074  -3.998 -3.237 H13 A1BLN 57 
A1BLN H12 H23 H 0 1 N N N N N N 55.153 -8.787  -57.390 4.085  -4.879 -2.047 H12 A1BLN 58 
A1BLN H17 H24 H 0 1 N N N N N N 52.478 -14.560 -57.906 0.590  0.313  -1.223 H17 A1BLN 59 
A1BLN H18 H25 H 0 1 N N N N N N 52.859 -12.956 -58.619 1.354  1.721  -0.447 H18 A1BLN 60 
A1BLN H19 H26 H 0 1 N N N N N N 48.536 -16.731 -60.218 -5.091 1.724  -1.429 H19 A1BLN 61 
A1BLN H20 H27 H 0 1 N N N N N N 48.991 -17.238 -61.880 -4.059 0.474  -2.165 H20 A1BLN 62 
A1BLN H27 H28 H 0 1 N N N N N N 50.438 -9.465  -62.451 4.568  2.292  -0.729 H27 A1BLN 63 
A1BLN H28 H29 H 0 1 N N N N N N 50.870 -11.103 -61.853 6.272  1.776  -0.710 H28 A1BLN 64 
A1BLN H31 H30 H 0 1 N N N N N N 49.295 -7.537  -57.216 5.876  -2.853 2.253  H31 A1BLN 65 
A1BLN H30 H31 H 0 1 N N N N N N 47.915 -8.275  -56.752 4.911  -3.198 3.584  H30 A1BLN 66 
A1BLN H32 H32 H 0 1 N N N N N N 51.246 -11.147 -60.148 2.810  0.544  -1.143 H32 A1BLN 67 
A1BLN H33 H34 H 0 1 N N N N N N 47.956 -14.631 -61.784 -4.154 -0.665 0.014  H33 A1BLN 68 
A1BLN H34 H35 H 0 1 N N N N N N 45.600 -13.124 -60.797 -6.314 -4.064 -0.698 H34 A1BLN 69 
A1BLN H35 H36 H 0 1 N N N N N N 50.876 -10.957 -64.158 6.025  4.001  -1.543 H35 A1BLN 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 
A1BLN O3  C23 SING N N 1  
A1BLN C23 C22 SING N N 2  
A1BLN C1  C2  DOUB Y N 3  
A1BLN C1  C5  SING Y N 4  
A1BLN C2  C9  SING Y N 5  
A1BLN C17 O4  SING N N 6  
A1BLN N7  C19 SING N N 7  
A1BLN N7  C14 SING N N 8  
A1BLN C22 C24 SING N N 9  
A1BLN C15 C13 SING N N 10 
A1BLN C15 C14 SING N N 11 
A1BLN C15 O2  SING N N 12 
A1BLN C13 O1  SING N N 13 
A1BLN C19 C5  SING N N 14 
A1BLN C5  C3  DOUB Y N 15 
A1BLN C12 C14 SING N N 16 
A1BLN C12 O1  SING N N 17 
A1BLN C9  O4  SING N N 18 
A1BLN C9  C6  DOUB Y N 19 
A1BLN C24 N6  SING N N 20 
A1BLN C24 C21 SING N N 21 
A1BLN C3  C6  SING Y N 22 
A1BLN C6  C18 SING N N 23 
A1BLN N6  C10 SING N N 24 
A1BLN C21 C20 SING N N 25 
A1BLN C20 C16 SING N N 26 
A1BLN C18 N4  SING N N 27 
A1BLN C10 N3  DOUB Y N 28 
A1BLN C10 C8  SING Y N 29 
A1BLN N3  C11 SING Y N 30 
A1BLN N4  C8  SING Y N 31 
A1BLN N4  N1  SING Y N 32 
A1BLN C8  C7  DOUB Y N 33 
A1BLN C11 N5  SING N N 34 
A1BLN C11 N2  DOUB Y N 35 
A1BLN N1  C4  DOUB Y N 36 
A1BLN C7  N2  SING Y N 37 
A1BLN C7  C4  SING Y N 38 
A1BLN C4  H4  SING N N 39 
A1BLN C13 H8  SING N N 40 
A1BLN C13 H7  SING N N 41 
A1BLN C15 H10 SING N N 42 
A1BLN C17 H14 SING N N 43 
A1BLN C17 H15 SING N N 44 
A1BLN C17 H16 SING N N 45 
A1BLN C20 H22 SING N N 46 
A1BLN C20 H21 SING N N 47 
A1BLN C21 H23 SING N N 48 
A1BLN C21 H24 SING N N 49 
A1BLN C22 H26 SING N N 50 
A1BLN C22 H25 SING N N 51 
A1BLN C24 H29 SING N N 52 
A1BLN C1  H1  SING N N 53 
A1BLN C2  H2  SING N N 54 
A1BLN C3  H3  SING N N 55 
A1BLN C12 H5  SING N N 56 
A1BLN C12 H6  SING N N 57 
A1BLN C14 H9  SING N N 58 
A1BLN C16 H11 SING N N 59 
A1BLN C16 H13 SING N N 60 
A1BLN C16 H12 SING N N 61 
A1BLN C18 H17 SING N N 62 
A1BLN C18 H18 SING N N 63 
A1BLN C19 H19 SING N N 64 
A1BLN C19 H20 SING N N 65 
A1BLN C23 H27 SING N N 66 
A1BLN C23 H28 SING N N 67 
A1BLN N5  H31 SING N N 68 
A1BLN N5  H30 SING N N 69 
A1BLN N6  H32 SING N N 70 
A1BLN N7  H33 SING N N 71 
A1BLN O2  H34 SING N N 72 
A1BLN O3  H35 SING N N 73 
# 
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 
A1BLN SMILES           ACDLabs              14.52   "OC1COCC1NCc1ccc(OC)c(Cn2ncc3nc(N)nc(NC(CCC)CCO)c32)c1"                                                                                                                                                                      
A1BLN InChI            InChI                1.06    "InChI=1S/C24H35N7O4/c1-3-4-17(7-8-32)28-23-22-18(29-24(25)30-23)11-27-31(22)12-16-9-15(5-6-21(16)34-2)10-26-19-13-35-14-20(19)33/h5-6,9,11,17,19-20,26,32-33H,3-4,7-8,10,12-14H2,1-2H3,(H3,25,28,29,30)/t17-,19+,20+/m0/s1" 
A1BLN InChIKey         InChI                1.06    INQBZKHDECICSJ-DFQSSKMNSA-N                                                                                                                                                                                                  
A1BLN SMILES_CANONICAL CACTVS               3.385   "CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12"                                                                                                                                                          
A1BLN SMILES           CACTVS               3.385   "CCC[CH](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN[CH]4COC[CH]4O)ccc3OC)c12"                                                                                                                                                               
A1BLN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC[C@@H](CCO)Nc1c2c(cnn2Cc3cc(ccc3OC)CN[C@@H]4COC[C@H]4O)nc(n1)N"                                                                                                                                                          
A1BLN SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCC(CCO)Nc1c2c(cnn2Cc3cc(ccc3OC)CNC4COCC4O)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 
A1BLN "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,4R)-4-[({3-[(5-amino-7-{[(3S)-1-hydroxyhexan-3-yl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol"       
A1BLN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S},4~{R})-4-[[3-[[5-azanyl-7-[[(3~{S})-1-oxidanylhexan-3-yl]amino]pyrazolo[4,3-d]pyrimidin-1-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 
A1BLN "Create component" 2024-12-16 RCSB 
A1BLN "Initial release"  2025-03-05 RCSB 
# 
