data_UKU
# 
_chem_comp.id                                    UKU 
_chem_comp.name                                  "[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-N-[9-[(2R,3S,5R)-5-[[[(2R,3S)-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H34 N6 O16 P2" 
_chem_comp.mon_nstd_parent_comp_id               C84 
_chem_comp.pdbx_synonyms                         "Agrocin 84 (alpha-D-glucopyranose form)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-07 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        688.473 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UKU 
_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        8CAW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
UKU CAA C1  C 0 1 N N N N N N 18.571 -15.669 21.017 -3.694 5.043  -0.662 CAA UKU 1  
UKU CBF C2  C 0 1 N N N N N N 19.163 -16.344 19.760 -4.821 4.977  0.371  CBF UKU 2  
UKU CAB C3  C 0 1 N N N N N N 20.045 -17.506 20.272 -5.836 6.086  0.089  CAB UKU 3  
UKU CBK C4  C 0 1 N N S N N N 18.063 -16.879 18.779 -5.514 3.616  0.283  CBK UKU 4  
UKU OAJ O1  O 0 1 N N N N N N 18.723 -17.475 17.638 -6.567 3.555  1.248  OAJ UKU 5  
UKU CBJ C5  C 0 1 N N R N N N 17.076 -15.819 18.202 -4.499 2.507  0.565  CBJ UKU 6  
UKU OAI O2  O 0 1 N N N N N N 16.242 -15.207 19.208 -3.870 2.746  1.826  OAI UKU 7  
UKU CBB C6  C 0 1 N N N N N N 17.824 -14.767 17.352 -5.205 1.176  0.599  CBB UKU 8  
UKU OAC O3  O 0 1 N N N N N N 17.893 -14.943 16.137 -5.251 0.540  1.631  OAC UKU 9  
UKU NAV N1  N 0 1 N N N N N N 18.332 -13.683 17.983 -5.786 0.692  -0.516 NAV UKU 10 
UKU PBR P1  P 0 1 N N N N N N 19.162 -12.529 17.030 -6.555 -0.756 -0.479 PBR UKU 11 
UKU OAD O4  O 0 1 N N N N N N 19.834 -13.078 15.824 -7.103 -1.058 -1.820 OAD UKU 12 
UKU OAM O5  O 0 1 N N N N N N 19.949 -11.525 17.800 -7.756 -0.698 0.592  OAM UKU 13 
UKU OAZ O6  O 0 1 N N N N N N 17.958 -11.593 16.490 -5.512 -1.906 -0.054 OAZ UKU 14 
UKU CBI C7  C 0 1 N N R N N N 17.239 -11.834 15.268 -4.451 -2.347 -0.903 CBI UKU 15 
UKU OAY O7  O 0 1 N N N N N N 15.936 -11.178 15.401 -3.248 -1.590 -0.649 OAY UKU 16 
UKU CAR C8  C 0 1 N N N N N N 17.956 -11.267 14.042 -4.043 -3.802 -0.556 CAR UKU 17 
UKU CBG C9  C 0 1 N N S N N N 17.190 -10.015 13.678 -2.581 -3.858 -1.062 CBG UKU 18 
UKU OAG O8  O 0 1 N N N N N N 18.016 -8.821  13.754 -1.760 -4.582 -0.143 OAG UKU 19 
UKU CBP C10 C 0 1 N N R N N N 15.927 -10.006 14.602 -2.146 -2.381 -1.126 CBP UKU 20 
UKU N9  N2  N 0 1 Y N N N N N 15.710 -8.724  15.466 -0.975 -2.169 -0.271 N9  UKU 21 
UKU C8  C11 C 0 1 Y N N N N N 16.649 -8.127  16.207 -0.987 -1.736 1.021  C8  UKU 22 
UKU N7  N3  N 0 1 Y N N N N N 16.072 -7.128  16.868 0.230  -1.661 1.476  N7  UKU 23 
UKU C5  C12 C 0 1 Y N N N N N 14.732 -7.279  16.809 1.098  -2.040 0.507  C5  UKU 24 
UKU C4  C13 C 0 1 Y N N N N N 14.512 -8.274  15.922 0.335  -2.377 -0.624 C4  UKU 25 
UKU N3  N4  N 0 1 Y N N N N N 13.256 -8.555  15.521 0.957  -2.791 -1.723 N3  UKU 26 
UKU C2  C14 C 0 1 Y N N N N N 12.069 -7.830  16.055 2.269  -2.889 -1.754 C2  UKU 27 
UKU N1  N5  N 0 1 Y N N N N N 12.471 -6.616  16.852 3.028  -2.588 -0.716 N1  UKU 28 
UKU C6  C15 C 0 1 Y N N N N N 13.762 -6.377  17.101 2.496  -2.157 0.423  C6  UKU 29 
UKU N6  N6  N 0 1 N N N N N N 14.128 -5.426  17.984 3.299  -1.845 1.506  N6  UKU 30 
UKU PBS P2  P 0 1 N N N N N N 13.112 -4.206  18.500 4.929  -1.989 1.387  PBS UKU 31 
UKU OAN O9  O 0 1 N N N N N N 13.015 -3.232  17.367 5.553  -1.598 2.670  OAN UKU 32 
UKU OAE O10 O 0 1 N N N N N N 11.853 -4.623  19.162 5.310  -3.515 1.046  OAE UKU 33 
UKU OBA O11 O 0 1 N N N N N N 13.980 -3.559  19.675 5.467  -1.027 0.213  OBA UKU 34 
UKU CBO C16 C 0 1 N N R N N N 15.035 -2.586  19.519 5.569  0.392  0.355  CBO UKU 35 
UKU CBH C17 C 0 1 N N S N N N 14.771 -1.441  20.438 7.025  0.822  0.156  CBH UKU 36 
UKU OAH O12 O 0 1 N N N N N N 14.245 -1.854  21.662 7.478  0.392  -1.129 OAH UKU 37 
UKU OAX O13 O 0 1 N N N N N N 15.813 -0.509  20.520 7.115  2.246  0.241  OAX UKU 38 
UKU CBN C18 C 0 1 N N R N N N 17.009 -1.145  21.016 6.354  2.938  -0.752 CBN UKU 39 
UKU CAQ C19 C 0 1 N N N N N N 17.973 0.022   21.186 6.548  4.447  -0.582 CAQ UKU 40 
UKU OAF O14 O 0 1 N N N N N N 18.270 0.532   19.948 7.910  4.785  -0.847 OAF UKU 41 
UKU CBL C20 C 0 1 N N S N N N 17.467 -2.185  20.038 4.871  2.593  -0.589 CBL UKU 42 
UKU OAK O15 O 0 1 N N N N N N 18.621 -2.836  20.544 4.115  3.238  -1.616 OAK UKU 43 
UKU CBM C21 C 0 1 N N S N N N 16.359 -3.259  19.892 4.694  1.075  -0.700 CBM UKU 44 
UKU OAL O16 O 0 1 N N N N N N 16.672 -4.256  18.905 3.324  0.737  -0.477 OAL UKU 45 
UKU H10 H1  H 0 1 N N N N N N 19.388 -15.316 21.663 -4.109 4.911  -1.661 H10 UKU 46 
UKU H11 H2  H 0 1 N N N N N N 17.947 -14.815 20.715 -3.200 6.012  -0.599 H11 UKU 47 
UKU H12 H3  H 0 1 N N N N N N 17.956 -16.396 21.568 -2.970 4.253  -0.461 H12 UKU 48 
UKU H13 H4  H 0 1 N N N N N N 19.795 -15.620 19.225 -4.406 5.109  1.370  H13 UKU 49 
UKU H16 H5  H 0 1 N N N N N N 20.810 -17.112 20.958 -6.251 5.954  -0.910 H16 UKU 50 
UKU H14 H6  H 0 1 N N N N N N 19.417 -18.236 20.804 -6.639 6.039  0.825  H14 UKU 51 
UKU H15 H7  H 0 1 N N N N N N 20.536 -17.997 19.419 -5.342 7.056  0.152  H15 UKU 52 
UKU H17 H8  H 0 1 N N N N N N 17.475 -17.644 19.308 -5.929 3.484  -0.716 H17 UKU 53 
UKU H18 H9  H 0 1 N N N N N N 19.340 -18.133 17.936 -6.270 3.665  2.161  H18 UKU 54 
UKU H19 H10 H 0 1 N N N N N N 16.415 -16.361 17.510 -3.744 2.497  -0.221 H19 UKU 55 
UKU H20 H11 H 0 1 N N N N N N 15.800 -15.883 19.708 -4.484 2.767  2.573  H20 UKU 56 
UKU H21 H12 H 0 1 N N N N N N 18.226 -13.561 18.970 -5.750 1.201  -1.342 H21 UKU 57 
UKU H22 H13 H 0 1 N N N N N N 20.790 -11.391 17.379 -7.469 -0.504 1.495  H22 UKU 58 
UKU H1  H14 H 0 1 N N N N N N 17.095 -12.915 15.124 -4.741 -2.267 -1.951 H1  UKU 59 
UKU H2  H15 H 0 1 N N N N N N 17.931 -11.989 13.213 -4.089 -3.973 0.520  H2  UKU 60 
UKU H3  H16 H 0 1 N N N N N N 19.001 -11.023 14.285 -4.667 -4.519 -1.089 H3  UKU 61 
UKU H4  H17 H 0 1 N N N N N N 16.834 -10.128 12.643 -2.537 -4.314 -2.051 H4  UKU 62 
UKU H5  H18 H 0 1 N N N N N N 17.497 -8.061  13.518 -2.026 -5.503 -0.020 H5  UKU 63 
UKU H6  H19 H 0 1 N N N N N N 15.059 -10.068 13.929 -1.911 -2.108 -2.154 H6  UKU 64 
UKU H7  H20 H 0 1 N N N N N N 17.691 -8.406  16.259 -1.875 -1.491 1.584  H7  UKU 65 
UKU H33 H25 H 0 1 N N N N N N 11.047 -8.137  15.891 2.743  -3.230 -2.663 H33 UKU 66 
UKU H9  H27 H 0 1 N N N N N N 14.410 -5.914  18.810 2.898  -1.542 2.336  H9  UKU 67 
UKU H23 H28 H 0 1 N N N N N N 11.118 -4.186  18.748 4.933  -3.839 0.217  H23 UKU 68 
UKU H24 H29 H 0 1 N N N N N N 15.085 -2.230  18.479 5.235  0.683  1.350  H24 UKU 69 
UKU H35 H30 H 0 1 N N N N N N 13.949 -0.898  19.949 7.646  0.372  0.930  H35 UKU 70 
UKU H34 H31 H 0 1 N N N N N N 14.093 -1.096  22.214 8.394  0.631  -1.323 H34 UKU 71 
UKU H29 H32 H 0 1 N N N N N N 16.822 -1.611  21.995 6.691  2.638  -1.743 H29 UKU 72 
UKU H31 H33 H 0 1 N N N N N N 18.895 -0.328  21.673 5.899  4.977  -1.280 H31 UKU 73 
UKU H30 H34 H 0 1 N N N N N N 17.505 0.802   21.805 6.294  4.733  0.438  H30 UKU 74 
UKU H32 H35 H 0 1 N N N N N N 18.871 1.261   20.041 8.106  5.727  -0.758 H32 UKU 75 
UKU H27 H36 H 0 1 N N N N N N 17.663 -1.725  19.058 4.523  2.931  0.387  H27 UKU 76 
UKU H28 H37 H 0 1 N N N N N N 19.323 -2.204  20.646 4.185  4.203  -1.608 H28 UKU 77 
UKU H25 H38 H 0 1 N N N N N N 16.230 -3.745  20.870 4.995  0.745  -1.694 H25 UKU 78 
UKU H26 H39 H 0 1 N N N N N N 17.493 -4.678  19.130 2.711  1.136  -1.110 H26 UKU 79 
# 
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 
UKU CBG OAG SING N N 1  
UKU CBG CAR SING N N 2  
UKU CBG CBP SING N N 3  
UKU CAR CBI SING N N 4  
UKU CBP OAY SING N N 5  
UKU CBP N9  SING N N 6  
UKU CBI OAY SING N N 7  
UKU CBI OAZ SING N N 8  
UKU N9  C4  SING Y N 9  
UKU N9  C8  SING Y N 10 
UKU N3  C4  SING Y N 11 
UKU N3  C2  DOUB Y N 12 
UKU OAD PBR DOUB N N 13 
UKU C4  C5  DOUB Y N 14 
UKU C2  N1  SING Y N 15 
UKU OAC CBB DOUB N N 16 
UKU C8  N7  DOUB Y N 17 
UKU OAZ PBR SING N N 18 
UKU C5  N7  SING Y N 19 
UKU C5  C6  SING Y N 20 
UKU N1  C6  DOUB Y N 21 
UKU PBR OAM SING N N 22 
UKU PBR NAV SING N N 23 
UKU C6  N6  SING N N 24 
UKU CBB NAV SING N N 25 
UKU CBB CBJ SING N N 26 
UKU OAN PBS DOUB N N 27 
UKU OAJ CBK SING N N 28 
UKU N6  PBS SING N N 29 
UKU CBJ CBK SING N N 30 
UKU CBJ OAI SING N N 31 
UKU PBS OAE SING N N 32 
UKU PBS OBA SING N N 33 
UKU CBK CBF SING N N 34 
UKU OAL CBM SING N N 35 
UKU CBO OBA SING N N 36 
UKU CBO CBM SING N N 37 
UKU CBO CBH SING N N 38 
UKU CBF CAB SING N N 39 
UKU CBF CAA SING N N 40 
UKU CBM CBL SING N N 41 
UKU OAF CAQ SING N N 42 
UKU CBL OAK SING N N 43 
UKU CBL CBN SING N N 44 
UKU CBH OAX SING N N 45 
UKU CBH OAH SING N N 46 
UKU OAX CBN SING N N 47 
UKU CBN CAQ SING N N 48 
UKU CAA H10 SING N N 49 
UKU CAA H11 SING N N 50 
UKU CAA H12 SING N N 51 
UKU CBF H13 SING N N 52 
UKU CAB H16 SING N N 53 
UKU CAB H14 SING N N 54 
UKU CAB H15 SING N N 55 
UKU CBK H17 SING N N 56 
UKU OAJ H18 SING N N 57 
UKU CBJ H19 SING N N 58 
UKU OAI H20 SING N N 59 
UKU NAV H21 SING N N 60 
UKU OAM H22 SING N N 61 
UKU CBI H1  SING N N 62 
UKU CAR H2  SING N N 63 
UKU CAR H3  SING N N 64 
UKU CBG H4  SING N N 65 
UKU OAG H5  SING N N 66 
UKU CBP H6  SING N N 67 
UKU C8  H7  SING N N 68 
UKU C2  H33 SING N N 69 
UKU N6  H9  SING N N 70 
UKU OAE H23 SING N N 71 
UKU CBO H24 SING N N 72 
UKU CBH H35 SING N N 73 
UKU OAH H34 SING N N 74 
UKU CBN H29 SING N N 75 
UKU CAQ H31 SING N N 76 
UKU CAQ H30 SING N N 77 
UKU OAF H32 SING N N 78 
UKU CBL H27 SING N N 79 
UKU OAK H28 SING N N 80 
UKU CBM H25 SING N N 81 
UKU OAL H26 SING N N 82 
# 
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 
UKU InChI            InChI                1.06  "InChI=1S/C21H34N6O16P2/c1-7(2)12(30)15(33)19(34)26-45(38,39)42-10-3-8(29)20(41-10)27-6-24-11-17(22-5-23-18(11)27)25-44(36,37)43-16-14(32)13(31)9(4-28)40-21(16)35/h5-10,12-16,20-21,28-33,35H,3-4H2,1-2H3,(H2,26,34,38,39)(H2,22,23,25,36,37)/t8-,9+,10+,12-,13+,14-,15+,16+,20+,21-/m0/s1" 
UKU InChIKey         InChI                1.06  KOMSNTWZRZGGEF-IPMHYPRDSA-N                                                                                                                                                                                                                                                                  
UKU SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](O)[C@@H](O)C(=O)N[P](O)(=O)O[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N[P](O)(=O)O[C@H]4[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)ncnc23"                                                                                                                                                     
UKU SMILES           CACTVS               3.385 "CC(C)[CH](O)[CH](O)C(=O)N[P](O)(=O)O[CH]1C[CH](O)[CH](O1)n2cnc3c(N[P](O)(=O)O[CH]4[CH](O)O[CH](CO)[CH](O)[CH]4O)ncnc23"                                                                                                                                                                     
UKU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H]([C@H](C(=O)NP(=O)(O)O[C@@H]1C[C@@H]([C@@H](O1)n2cnc3c2ncnc3NP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@H](O[C@@H]4O)CO)O)O)O)O)O"                                                                                                                                                          
UKU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(C(=O)NP(=O)(O)OC1CC(C(O1)n2cnc3c2ncnc3NP(=O)(O)OC4C(C(C(OC4O)CO)O)O)O)O)O"                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           UKU 
_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        "[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-~{N}-[9-[(2~{R},3~{S},5~{R})-5-[[[(2~{R},3~{S})-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      UKU 
_pdbx_chem_comp_synonyms.name         "Agrocin 84 (alpha-D-glucopyranose form)" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UKU "Create component" 2023-02-07 PDBE 
UKU "Modify synonyms"  2023-02-15 PDBE 
UKU "Initial release"  2024-01-24 RCSB 
# 
