data_ULU
# 
_chem_comp.id                                    ULU 
_chem_comp.name                                  "~{N}-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]propyl]-3-[(azanylidene-$l^{4}-azanylidene)amino]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H38 N15 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-06 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        724.708 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ULU 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        8QGH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
ULU N1  N1  N 0 1 Y N N N N N 19.982 4.106  7.675  ? ? ? N1  ULU 1  
ULU C7  C1  C 0 1 N N N N N N 14.372 9.767  10.594 ? ? ? C7  ULU 2  
ULU C8  C2  C 0 1 N N N N N N 13.113 8.867  12.484 ? ? ? C8  ULU 3  
ULU N2  N2  N 0 1 Y N N N N N 19.549 6.271  8.638  ? ? ? N2  ULU 4  
ULU C9  C3  C 0 1 N N N N N N 12.538 7.756  11.620 ? ? ? C9  ULU 5  
ULU O1  O1  O 0 1 N N N N N N 12.802 4.303  13.124 ? ? ? O1  ULU 6  
ULU C1  C4  C 0 1 Y N N N N N 20.317 5.227  8.320  ? ? ? C1  ULU 7  
ULU O5  O2  O 0 1 N N N N N N 19.345 9.464  16.272 ? ? ? O5  ULU 8  
ULU C5  C5  C 0 1 N N S N N N 17.262 8.279  8.966  ? ? ? C5  ULU 9  
ULU C6  C6  C 0 1 N N S N N N 15.735 9.712  9.932  ? ? ? C6  ULU 10 
ULU N3  N3  N 0 1 Y N N N N N 17.236 6.956  8.351  ? ? ? N3  ULU 11 
ULU C4  C7  C 0 1 Y N N N N N 17.798 4.990  7.537  ? ? ? C4  ULU 12 
ULU O4  O3  O 0 1 N N N N N N 19.637 6.818  15.887 ? ? ? O4  ULU 13 
ULU C3  C8  C 0 1 Y N N N N N 16.169 6.331  7.759  ? ? ? C3  ULU 14 
ULU O3  O4  O 0 1 N N N N N N 16.444 7.611  13.071 ? ? ? O3  ULU 15 
ULU C2  C9  C 0 1 Y N N N N N 18.294 6.091  8.214  ? ? ? C2  ULU 16 
ULU N4  N4  N 0 1 Y N N N N N 16.449 5.154  7.257  ? ? ? N4  ULU 17 
ULU N   N5  N 0 1 N N N N N N 18.380 2.826  6.615  ? ? ? N   ULU 18 
ULU C   C10 C 0 1 Y N N N N N 18.706 3.950  7.260  ? ? ? C   ULU 19 
ULU O   O5  O 0 1 N N N N N N 16.222 8.358  9.923  ? ? ? O   ULU 20 
ULU C10 C11 C 0 1 N N N N N N 13.407 6.518  11.521 ? ? ? C10 ULU 21 
ULU C11 C12 C 0 1 N N N N N N 13.672 5.087  13.494 ? ? ? C11 ULU 22 
ULU C12 C13 C 0 1 N N N N N N 14.424 4.875  14.785 ? ? ? C12 ULU 23 
ULU C13 C14 C 0 1 N N N N N N 14.813 3.422  14.997 ? ? ? C13 ULU 24 
ULU C14 C15 C 0 1 N N N N N N 14.848 10.475 12.911 ? ? ? C14 ULU 25 
ULU C15 C16 C 0 1 N N N N N N 16.307 10.668 12.958 ? ? ? C15 ULU 26 
ULU C16 C17 C 0 1 N N N N N N 17.480 10.890 12.934 ? ? ? C16 ULU 27 
ULU C17 C18 C 0 1 Y N N N N N 18.856 11.234 12.853 ? ? ? C17 ULU 28 
ULU C18 C19 C 0 1 Y N N N N N 20.695 12.219 12.392 ? ? ? C18 ULU 29 
ULU C19 C20 C 0 1 Y N N N N N 21.742 13.047 11.948 ? ? ? C19 ULU 30 
ULU C20 C21 C 0 1 Y N N N N N 23.200 11.454 12.776 ? ? ? C20 ULU 31 
ULU C21 C22 C 0 1 Y N N N N N 21.050 11.030 13.007 ? ? ? C21 ULU 32 
ULU C22 C23 C 0 1 N N S N N N 19.730 9.076  13.911 ? ? ? C22 ULU 33 
ULU C23 C24 C 0 1 N N S N N N 18.719 7.011  13.651 ? ? ? C23 ULU 34 
ULU C24 C25 C 0 1 N N N N N N 17.428 6.590  12.989 ? ? ? C24 ULU 35 
ULU C25 C26 C 0 1 N N S N N N 18.598 7.422  15.126 ? ? ? C25 ULU 36 
ULU C26 C27 C 0 1 N N R N N N 18.765 8.944  15.080 ? ? ? C26 ULU 37 
ULU C27 C28 C 0 1 N N S N N N 15.788 10.125 8.469  ? ? ? C27 ULU 38 
ULU C28 C29 C 0 1 N N R N N N 17.069 9.440  7.972  ? ? ? C28 ULU 39 
ULU N10 N6  N 0 1 Y N N N N N 19.316 12.343 12.309 ? ? ? N10 ULU 40 
ULU N11 N7  N 0 1 N N N N N N 21.556 14.212 11.319 ? ? ? N11 ULU 41 
ULU N12 N8  N 0 1 Y N N N N N 23.007 12.624 12.160 ? ? ? N12 ULU 42 
ULU N13 N9  N 0 1 Y N N N N N 22.291 10.591 13.236 ? ? ? N13 ULU 43 
ULU N14 N10 N 0 1 Y N N N N N 19.860 10.391 13.301 ? ? ? N14 ULU 44 
ULU N5  N11 N 0 1 N N N N N N 14.396 9.412  12.018 ? ? ? N5  ULU 45 
ULU N6  N12 N 0 1 N N N N N N 14.013 6.169  12.798 ? ? ? N6  ULU 46 
ULU N7  N13 N 0 1 N N N N N N 15.753 3.003  13.939 ? ? ? N7  ULU 47 
ULU N8  N14 N 0 1 N N N N N N 15.550 1.939  13.319 ? ? ? N8  ULU 48 
ULU N9  N15 N 0 1 N N N N N N 15.186 0.948  12.878 ? ? ? N9  ULU 49 
ULU O2  O6  O 0 1 N N N N N N 19.273 8.148  12.950 ? ? ? O2  ULU 50 
ULU O6  O7  O 0 1 N N N N N N 15.866 11.541 8.341  ? ? ? O6  ULU 51 
ULU O7  O8  O 0 1 N N N N N N 18.185 10.325 8.010  ? ? ? O7  ULU 52 
ULU H8  H1  H 0 1 N N N N N N 13.979 10.790 10.497 ? ? ? H8  ULU 53 
ULU H9  H2  H 0 1 N N N N N N 13.703 9.067  10.072 ? ? ? H9  ULU 54 
ULU H10 H3  H 0 1 N N N N N N 13.259 8.470  13.499 ? ? ? H10 ULU 55 
ULU H11 H4  H 0 1 N N N N N N 12.383 9.689  12.514 ? ? ? H11 ULU 56 
ULU H12 H5  H 0 1 N N N N N N 11.567 7.460  12.043 ? ? ? H12 ULU 57 
ULU H13 H6  H 0 1 N N N N N N 12.390 8.153  10.605 ? ? ? H13 ULU 58 
ULU H6  H7  H 0 1 N N N N N N 21.350 5.298  8.626  ? ? ? H6  ULU 59 
ULU H32 H8  H 0 1 N N N N N N 19.429 10.407 16.198 ? ? ? H32 ULU 60 
ULU H   H9  H 0 1 N N N N N N 18.232 8.420  9.465  ? ? ? H   ULU 61 
ULU H1  H10 H 0 1 N N N N N N 16.427 10.350 10.501 ? ? ? H1  ULU 62 
ULU H30 H11 H 0 1 N N N N N N 19.555 7.077  16.797 ? ? ? H30 ULU 63 
ULU H7  H12 H 0 1 N N N N N N 15.184 6.771  7.711  ? ? ? H7  ULU 64 
ULU H28 H13 H 0 1 N N N N N N 15.646 7.317  12.647 ? ? ? H28 ULU 65 
ULU H5  H14 H 0 1 N N N N N N 19.187 2.240  6.537  ? ? ? H5  ULU 66 
ULU H4  H15 H 0 1 N N N N N N 17.666 2.345  7.124  ? ? ? H4  ULU 67 
ULU H15 H16 H 0 1 N N N N N N 12.787 5.676  11.181 ? ? ? H15 ULU 68 
ULU H14 H17 H 0 1 N N N N N N 14.206 6.704  10.788 ? ? ? H14 ULU 69 
ULU H17 H18 H 0 1 N N N N N N 15.338 5.486  14.766 ? ? ? H17 ULU 70 
ULU H18 H19 H 0 1 N N N N N N 13.786 5.196  15.622 ? ? ? H18 ULU 71 
ULU H19 H20 H 0 1 N N N N N N 15.295 3.311  15.980 ? ? ? H19 ULU 72 
ULU H20 H21 H 0 1 N N N N N N 13.912 2.792  14.957 ? ? ? H20 ULU 73 
ULU H22 H22 H 0 1 N N N N N N 14.389 11.418 12.579 ? ? ? H22 ULU 74 
ULU H21 H23 H 0 1 N N N N N N 14.502 10.237 13.928 ? ? ? H21 ULU 75 
ULU H25 H24 H 0 1 N N N N N N 24.231 11.168 12.922 ? ? ? H25 ULU 76 
ULU H2  H25 H 0 1 N N N N N N 20.722 8.761  14.265 ? ? ? H2  ULU 77 
ULU H3  H26 H 0 1 N N N N N N 19.427 6.171  13.590 ? ? ? H3  ULU 78 
ULU H27 H27 H 0 1 N N N N N N 17.625 6.368  11.930 ? ? ? H27 ULU 79 
ULU H26 H28 H 0 1 N N N N N N 17.048 5.687  13.489 ? ? ? H26 ULU 80 
ULU H29 H29 H 0 1 N N N N N N 17.602 7.160  15.512 ? ? ? H29 ULU 81 
ULU H31 H30 H 0 1 N N N N N N 17.805 9.427  14.844 ? ? ? H31 ULU 82 
ULU H33 H31 H 0 1 N N N N N N 14.917 9.721  7.932  ? ? ? H33 ULU 83 
ULU H35 H32 H 0 1 N N N N N N 16.909 9.040  6.960  ? ? ? H35 ULU 84 
ULU H23 H33 H 0 1 N N N N N N 22.443 14.613 11.090 ? ? ? H23 ULU 85 
ULU H24 H34 H 0 1 N N N N N N 21.033 14.058 10.481 ? ? ? H24 ULU 86 
ULU H16 H36 H 0 1 N N N N N N 14.719 6.771  13.170 ? ? ? H16 ULU 87 
ULU H38 H37 H 0 1 N N N N N N 14.340 0.635  13.309 ? ? ? H38 ULU 88 
ULU H34 H38 H 0 1 N N N N N N 15.898 11.775 7.421  ? ? ? H34 ULU 89 
ULU H36 H39 H 0 1 N N N N N N 18.959 9.872  7.697  ? ? ? H36 ULU 90 
# 
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 
ULU N   C   SING N N 1  
ULU C   N1  DOUB Y N 2  
ULU N1  C1  SING Y N 3  
ULU C1  N2  DOUB Y N 4  
ULU N2  C2  SING Y N 5  
ULU C2  N3  SING Y N 6  
ULU C3  N3  SING Y N 7  
ULU N4  C3  DOUB Y N 8  
ULU C4  N4  SING Y N 9  
ULU C   C4  SING Y N 10 
ULU C2  C4  DOUB Y N 11 
ULU N3  C5  SING N N 12 
ULU C5  O   SING N N 13 
ULU O   C6  SING N N 14 
ULU C6  C7  SING N N 15 
ULU C7  N5  SING N N 16 
ULU N5  C8  SING N N 17 
ULU C8  C9  SING N N 18 
ULU C9  C10 SING N N 19 
ULU C10 N6  SING N N 20 
ULU N6  C11 SING N N 21 
ULU O1  C11 DOUB N N 22 
ULU C11 C12 SING N N 23 
ULU C12 C13 SING N N 24 
ULU C13 N7  SING N N 25 
ULU N7  N8  DOUB N N 26 
ULU N8  N9  DOUB N N 27 
ULU C14 N5  SING N N 28 
ULU C15 C14 SING N N 29 
ULU C16 C15 TRIP N N 30 
ULU C17 C16 SING N N 31 
ULU C17 N10 DOUB Y N 32 
ULU N10 C18 SING Y N 33 
ULU C18 C19 DOUB Y N 34 
ULU N11 C19 SING N N 35 
ULU C19 N12 SING Y N 36 
ULU N12 C20 DOUB Y N 37 
ULU C20 N13 SING Y N 38 
ULU N13 C21 DOUB Y N 39 
ULU C18 C21 SING Y N 40 
ULU C21 N14 SING Y N 41 
ULU N14 C17 SING Y N 42 
ULU C22 N14 SING N N 43 
ULU C22 O2  SING N N 44 
ULU O2  C23 SING N N 45 
ULU C24 C23 SING N N 46 
ULU O3  C24 SING N N 47 
ULU C23 C25 SING N N 48 
ULU O4  C25 SING N N 49 
ULU C25 C26 SING N N 50 
ULU C26 C22 SING N N 51 
ULU O5  C26 SING N N 52 
ULU C27 C6  SING N N 53 
ULU O6  C27 SING N N 54 
ULU C28 C27 SING N N 55 
ULU C5  C28 SING N N 56 
ULU O7  C28 SING N N 57 
ULU C7  H8  SING N N 58 
ULU C7  H9  SING N N 59 
ULU C8  H10 SING N N 60 
ULU C8  H11 SING N N 61 
ULU C9  H12 SING N N 62 
ULU C9  H13 SING N N 63 
ULU C1  H6  SING N N 64 
ULU O5  H32 SING N N 65 
ULU C5  H   SING N N 66 
ULU C6  H1  SING N N 67 
ULU O4  H30 SING N N 68 
ULU C3  H7  SING N N 69 
ULU O3  H28 SING N N 70 
ULU N   H5  SING N N 71 
ULU N   H4  SING N N 72 
ULU C10 H15 SING N N 73 
ULU C10 H14 SING N N 74 
ULU C12 H17 SING N N 75 
ULU C12 H18 SING N N 76 
ULU C13 H19 SING N N 77 
ULU C13 H20 SING N N 78 
ULU C14 H22 SING N N 79 
ULU C14 H21 SING N N 80 
ULU C20 H25 SING N N 81 
ULU C22 H2  SING N N 82 
ULU C23 H3  SING N N 83 
ULU C24 H27 SING N N 84 
ULU C24 H26 SING N N 85 
ULU C25 H29 SING N N 86 
ULU C26 H31 SING N N 87 
ULU C27 H33 SING N N 88 
ULU C28 H35 SING N N 89 
ULU N11 H23 SING N N 90 
ULU N11 H24 SING N N 91 
ULU N6  H16 SING N N 92 
ULU N9  H38 SING N N 93 
ULU O6  H34 SING N N 94 
ULU O7  H36 SING N N 95 
# 
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 
ULU InChI            InChI                1.06  "InChI=1S/C29H38N15O8/c30-24-18-26(36-11-34-24)43(13-38-18)28-22(49)20(47)14(51-28)9-42(8-2-5-33-17(46)4-6-39-41-32)7-1-3-16-40-19-25(31)35-12-37-27(19)44(16)29-23(50)21(48)15(10-45)52-29/h11-15,20-23,28-29,32,45,47-50H,2,4-10H2,(H,33,46)(H2,30,34,36)(H2,31,35,37)/t14-,15+,20+,21+,22+,23+,28-,29-/m0/s1" 
ULU InChIKey         InChI                1.06  AQRCSRFKUBGJHG-CGQYPDDYSA-N                                                                                                                                                                                                                                                                                      
ULU SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@H]3O[C@@H](CN(CCCNC(=O)CCN=[N]=N)CC#Cc4nc5c(N)ncnc5n4[C@H]6O[C@@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O"                                                                                                                                                                                     
ULU SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCCNC(=O)CCN=[N]=N)CC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O"                                                                                                                                                                                                 
ULU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CCCNC(=O)CCN=[N]=N)CC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N"                                                                                                                                                                             
ULU SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCNC(=O)CCN=[N]=N)CC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N"                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           ULU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]propyl]-3-[(azanylidene-$l^{4}-azanylidene)amino]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ULU "Create component" 2023-09-06 PDBE 
ULU "Initial release"  2025-03-19 RCSB 
# 
