data_UMU
# 
_chem_comp.id                                    UMU 
_chem_comp.name                                  "1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H32 N12 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                        640.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UMU 
_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        8QGN 
_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 
UMU C1  C4  C 0 1 Y N N N N N 20.942 10.944 13.164 -5.083 2.917  -0.194 C1  UMU 1  
UMU C2  C5  C 0 1 Y N N N N N 20.763 12.040 12.466 -4.891 3.599  1.020  C2  UMU 2  
UMU C3  C6  C 0 1 Y N N N N N 21.820 12.777 12.118 -5.665 4.749  1.265  C3  UMU 3  
UMU C4  C8  C 0 1 Y N N N N N 18.917 11.165 12.861 -3.531 1.902  1.012  C4  UMU 4  
UMU N1  N1  N 0 1 Y N N N N N 22.987 12.402 12.421 -6.538 5.132  0.339  N1  UMU 5  
UMU N2  N3  N 0 1 Y N N N N N 22.134 10.602 13.453 -5.977 3.380  -1.061 N2  UMU 6  
UMU C5  C1* C 0 1 N N R N N N 17.218 8.290  9.092  4.503  -0.487 -0.069 C5  UMU 7  
UMU C6  C2  C 0 1 Y N N N N N 23.115 11.332 13.094 -6.683 4.457  -0.787 C6  UMU 8  
UMU C7  C2* C 0 1 N N R N N N 16.923 9.296  8.044  4.964  -1.892 0.379  C7  UMU 9  
UMU C8  C3* C 0 1 N N S N N N 15.650 9.920  8.524  3.652  -2.612 0.766  C8  UMU 10 
UMU C9  C4* C 0 1 N N R N N N 15.756 9.551  9.958  2.555  -1.557 0.507  C9  UMU 11 
UMU C10 C5* C 0 1 N N N N N N 14.539 9.412  10.738 1.463  -1.651 1.574  C10 UMU 12 
UMU C11 CAA C 0 1 N N N N N N 14.885 3.978  10.368 -5.010 -7.481 1.459  C11 UMU 13 
UMU C12 CAB C 0 1 N N N N N N 16.307 3.989  10.800 -3.763 -6.695 1.050  C12 UMU 14 
UMU C13 CAD C 0 1 N N N N N N 16.655 5.649  12.492 -3.226 -4.575 -0.023 C13 UMU 15 
UMU C14 CAG C 0 1 N N N N N N 17.076 7.394  14.031 -2.575 -2.480 -1.084 C14 UMU 16 
UMU C15 CAH C 0 1 N N R N N N 18.497 7.371  14.217 -3.256 -1.253 -1.694 C15 UMU 17 
UMU C16 CAJ C 0 1 N N R N N N 19.666 9.207  14.131 -4.049 0.852  -1.234 C16 UMU 18 
UMU C17 CAK C 0 1 N N R N N N 18.751 9.322  15.309 -2.738 1.106  -2.012 C17 UMU 19 
UMU C18 CAM C 0 1 N N S N N N 18.589 7.890  15.582 -2.205 -0.311 -2.321 C18 UMU 20 
UMU C19 CAY C 0 1 N N N N N N 17.540 10.997 12.857 -2.528 0.968  1.426  C19 UMU 21 
UMU C20 CAZ C 0 1 N N N N N N 16.393 10.783 12.896 -1.705 0.203  1.766  C20 UMU 22 
UMU C21 CBA C 0 1 N N N N N N 15.007 10.386 13.000 -0.674 -0.757 2.192  C21 UMU 23 
UMU C22 CBL C 0 1 Y N N N N N 16.366 6.512  7.775  5.434  1.235  1.523  C22 UMU 24 
UMU C23 CBN C 0 1 Y N N N N N 17.922 5.159  7.739  7.187  1.928  0.450  C23 UMU 25 
UMU C24 CBO C 0 1 Y N N N N N 18.292 6.235  8.449  6.574  0.942  -0.342 C24 UMU 26 
UMU C25 CBQ C 0 1 Y N N N N N 20.260 5.286  8.809  8.219  1.215  -1.923 C25 UMU 27 
UMU C26 CBS C 0 1 Y N N N N N 18.806 4.155  7.574  8.359  2.533  -0.034 C26 UMU 28 
UMU N3  N6  N 0 1 N N N N N N 21.693 13.846 11.447 -5.522 5.462  2.441  N3  UMU 29 
UMU N4  N7  N 0 1 Y N N N N N 19.506 12.156 12.323 -3.937 2.937  1.710  N4  UMU 30 
UMU N5  N9  N 0 1 Y N N N N N 19.810 10.405 13.386 -4.216 1.852  -0.177 N5  UMU 31 
UMU N6  NAC N 0 1 N N N N N N 16.568 5.327  11.266 -4.164 -5.435 0.421  N6  UMU 32 
UMU N7  NAF N 0 1 N N N N N N 16.904 6.886  12.728 -3.595 -3.415 -0.602 N7  UMU 33 
UMU N8  NBK N 0 1 Y N N N N N 17.302 7.054  8.455  5.469  0.528  0.358  N8  UMU 34 
UMU N9  NBM N 0 1 Y N N N N N 16.730 5.367  7.333  6.443  2.055  1.575  N9  UMU 35 
UMU N10 NBP N 0 1 Y N N N N N 19.472 6.274  8.988  7.119  0.621  -1.510 N10 UMU 36 
UMU N11 NBR N 0 1 Y N N N N N 19.946 4.251  8.142  8.831  2.146  -1.214 N11 UMU 37 
UMU N12 NBT N 0 1 N N N N N N 18.537 3.109  6.889  9.007  3.510  0.702  N12 UMU 38 
UMU O1  O2* O 0 1 N N N N N N 17.957 10.235 8.020  5.610  -2.574 -0.699 O1  UMU 39 
UMU O2  O3* O 0 1 N N N N N N 15.747 11.282 8.338  3.448  -3.760 -0.060 O2  UMU 40 
UMU O3  O4* O 0 1 N N N N N N 16.078 8.275  9.807  3.236  -0.286 0.594  O3  UMU 41 
UMU O4  O5* O 0 1 N N N N N N 14.386 10.433 11.707 0.403  -0.748 1.253  O4  UMU 42 
UMU O5  OAE O 0 1 N N N N N N 16.534 4.836  13.354 -2.047 -4.844 0.100  O5  UMU 43 
UMU O6  OAI O 0 1 N N N N N N 18.922 8.369  13.398 -3.889 -0.465 -0.663 O6  UMU 44 
UMU O7  OAL O 0 1 N N N N N N 19.281 9.912  16.437 -3.004 1.816  -3.223 O7  UMU 45 
UMU O8  OAN O 0 1 N N N N N N 19.738 7.372  16.106 -2.125 -0.518 -3.733 O8  UMU 46 
UMU H1  H1  H 0 1 N N N N N N 18.116 8.548  9.672  4.374  -0.457 -1.151 H1  UMU 47 
UMU H2  H2  H 0 1 N N N N N N 24.111 11.024 13.378 -7.404 4.804  -1.511 H2  UMU 48 
UMU H3  H3  H 0 1 N N N N N N 16.775 8.813  7.067  5.628  -1.820 1.239  H3  UMU 49 
UMU H4  H4  H 0 1 N N N N N N 14.768 9.468  8.046  3.669  -2.896 1.818  H4  UMU 50 
UMU H5  H5  H 0 1 N N N N N N 16.516 10.154 10.477 2.125  -1.691 -0.486 H5  UMU 51 
UMU H6  H6  H 0 1 N N N N N N 13.678 9.445  10.054 1.075  -2.669 1.610  H6  UMU 52 
UMU H7  H7  H 0 1 N N N N N N 14.561 8.440  11.253 1.881  -1.387 2.546  H7  UMU 53 
UMU H8  H8  H 0 1 N N N N N N 14.621 2.976  9.998  -4.712 -8.418 1.928  H8  UMU 54 
UMU H9  H9  H 0 1 N N N N N N 14.241 4.235  11.222 -5.595 -6.891 2.166  H9  UMU 55 
UMU H10 H10 H 0 1 N N N N N N 14.740 4.715  9.564  -5.613 -7.692 0.576  H10 UMU 56 
UMU H11 H11 H 0 1 N N N N N N 16.466 3.263  11.611 -3.160 -6.484 1.934  H11 UMU 57 
UMU H12 H12 H 0 1 N N N N N N 16.966 3.743  9.954  -3.178 -7.284 0.344  H12 UMU 58 
UMU H13 H13 H 0 1 N N N N N N 16.687 8.420  14.107 -1.962 -2.969 -1.841 H13 UMU 59 
UMU H14 H14 H 0 1 N N N N N N 16.573 6.755  14.771 -1.945 -2.169 -0.251 H14 UMU 60 
UMU H15 H15 H 0 1 N N N N N N 18.967 6.387  14.073 -3.987 -1.558 -2.443 H15 UMU 61 
UMU H16 H16 H 0 1 N N N N N N 20.637 8.785  14.428 -4.902 0.871  -1.912 H16 UMU 62 
UMU H17 H17 H 0 1 N N N N N N 17.794 9.776  15.011 -2.027 1.655  -1.394 H17 UMU 63 
UMU H18 H18 H 0 1 N N N N N N 17.687 7.676  16.174 -1.230 -0.462 -1.856 H18 UMU 64 
UMU H19 H19 H 0 1 N N N N N N 14.482 11.071 13.682 -0.300 -0.476 3.176  H19 UMU 65 
UMU H20 H20 H 0 1 N N N N N N 14.950 9.361  13.395 -1.106 -1.757 2.240  H20 UMU 66 
UMU H21 H21 H 0 1 N N N N N N 15.399 6.959  7.597  4.679  1.132  2.288  H21 UMU 67 
UMU H22 H22 H 0 1 N N N N N N 21.246 5.332  9.248  8.637  0.930  -2.878 H22 UMU 68 
UMU H23 H23 H 0 1 N N N N N N 22.596 14.233 11.261 -6.062 6.252  2.599  H23 UMU 69 
UMU H24 H24 H 0 1 N N N N N N 21.233 13.644 10.582 -4.881 5.172  3.109  H24 UMU 70 
UMU H25 H25 H 0 1 N N N N N N 16.688 6.047  10.582 -5.104 -5.219 0.322  H25 UMU 71 
UMU H26 H26 H 0 1 N N N N N N 16.979 7.516  11.955 -4.536 -3.200 -0.700 H26 UMU 72 
UMU H27 H27 H 0 1 N N N N N N 19.320 2.487  6.908  8.653  3.784  1.562  H27 UMU 73 
UMU H28 H28 H 0 1 N N N N N N 17.738 2.652  7.279  9.816  3.920  0.358  H28 UMU 74 
UMU H29 H29 H 0 1 N N N N N N 18.755 9.820  7.713  5.866  -3.483 -0.491 H29 UMU 75 
UMU H30 H30 H 0 1 N N N N N N 14.948 11.701 8.636  4.142  -4.429 0.018  H30 UMU 76 
UMU H31 H31 H 0 1 N N N N N N 18.623 9.936  17.122 -2.215 2.003  -3.751 H31 UMU 77 
UMU H32 H32 H 0 1 N N N N N N 19.847 7.680  16.998 -1.479 0.048  -4.178 H32 UMU 78 
# 
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 
UMU N12 C26 SING N N 1  
UMU N9  C23 SING Y N 2  
UMU N9  C22 DOUB Y N 3  
UMU C26 C23 DOUB Y N 4  
UMU C26 N11 SING Y N 5  
UMU C23 C24 SING Y N 6  
UMU C22 N8  SING Y N 7  
UMU O1  C7  SING N N 8  
UMU C7  C8  SING N N 9  
UMU C7  C5  SING N N 10 
UMU N11 C25 DOUB Y N 11 
UMU O2  C8  SING N N 12 
UMU C24 N8  SING Y N 13 
UMU C24 N10 DOUB Y N 14 
UMU N8  C5  SING N N 15 
UMU C8  C9  SING N N 16 
UMU C25 N10 SING Y N 17 
UMU C5  O3  SING N N 18 
UMU O3  C9  SING N N 19 
UMU C9  C10 SING N N 20 
UMU C11 C12 SING N N 21 
UMU C10 O4  SING N N 22 
UMU C12 N6  SING N N 23 
UMU N6  C13 SING N N 24 
UMU N3  C3  SING N N 25 
UMU O4  C21 SING N N 26 
UMU C3  N1  DOUB Y N 27 
UMU C3  C2  SING Y N 28 
UMU N4  C2  SING Y N 29 
UMU N4  C4  DOUB Y N 30 
UMU N1  C6  SING Y N 31 
UMU C2  C1  DOUB Y N 32 
UMU C13 N7  SING N N 33 
UMU C13 O5  DOUB N N 34 
UMU N7  C14 SING N N 35 
UMU C19 C4  SING N N 36 
UMU C19 C20 TRIP N N 37 
UMU C4  N5  SING Y N 38 
UMU C20 C21 SING N N 39 
UMU C6  N2  DOUB Y N 40 
UMU C1  N5  SING Y N 41 
UMU C1  N2  SING Y N 42 
UMU N5  C16 SING N N 43 
UMU O6  C16 SING N N 44 
UMU O6  C15 SING N N 45 
UMU C14 C15 SING N N 46 
UMU C16 C17 SING N N 47 
UMU C15 C18 SING N N 48 
UMU C17 C18 SING N N 49 
UMU C17 O7  SING N N 50 
UMU C18 O8  SING N N 51 
UMU C5  H1  SING N N 52 
UMU C6  H2  SING N N 53 
UMU C7  H3  SING N N 54 
UMU C8  H4  SING N N 55 
UMU C9  H5  SING N N 56 
UMU C10 H6  SING N N 57 
UMU C10 H7  SING N N 58 
UMU C11 H8  SING N N 59 
UMU C11 H9  SING N N 60 
UMU C11 H10 SING N N 61 
UMU C12 H11 SING N N 62 
UMU C12 H12 SING N N 63 
UMU C14 H13 SING N N 64 
UMU C14 H14 SING N N 65 
UMU C15 H15 SING N N 66 
UMU C16 H16 SING N N 67 
UMU C17 H17 SING N N 68 
UMU C18 H18 SING N N 69 
UMU C21 H19 SING N N 70 
UMU C21 H20 SING N N 71 
UMU C22 H21 SING N N 72 
UMU C25 H22 SING N N 73 
UMU N3  H23 SING N N 74 
UMU N3  H24 SING N N 75 
UMU N6  H25 SING N N 76 
UMU N7  H26 SING N N 77 
UMU N12 H27 SING N N 78 
UMU N12 H28 SING N N 79 
UMU O1  H29 SING N N 80 
UMU O2  H30 SING N N 81 
UMU O7  H31 SING N N 82 
UMU O8  H32 SING N N 83 
# 
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 
UMU InChI            InChI                1.06  "InChI=1S/C26H32N12O8/c1-2-29-26(43)30-6-11-16(39)19(42)25(45-11)38-13(36-15-21(28)32-9-34-23(15)38)4-3-5-44-7-12-17(40)18(41)24(46-12)37-10-35-14-20(27)31-8-33-22(14)37/h8-12,16-19,24-25,39-42H,2,5-7H2,1H3,(H2,27,31,33)(H2,28,32,34)(H2,29,30,43)/t11-,12-,16-,17-,18-,19-,24-,25-/m1/s1" 
UMU InChIKey         InChI                1.06  PCAFKVNUJVVERU-AKONZDDMSA-N                                                                                                                                                                                                                                                                    
UMU SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                               
UMU SMILES           CACTVS               3.385 "CCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                                         
UMU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c(nc3c2ncnc3N)C#CCOC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O"                                                                                                                                                                             
UMU SMILES           "OpenEye OEToolkits" 2.0.7 "CCNC(=O)NCC1C(C(C(O1)n2c(nc3c2ncnc3N)C#CCOCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O"                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           UMU 
_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        "1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UMU "Create component" 2023-09-06 PDBE 
UMU "Initial release"  2025-03-19 RCSB 
# 
