data_86P
# 
_chem_comp.id                                    86P 
_chem_comp.name                                  
;[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 N10 O21 P4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-01-09 
_chem_comp.pdbx_modified_date                    2017-06-30 
_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                        868.386 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     86P 
_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        5UEG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
86P C2A C1  C 0 1 N N N 21.134 -8.083  45.101 -8.903 5.111  -1.204 C2A 86P 1  
86P C4A C2  C 0 1 Y N N 23.309 -7.734  44.341 -8.019 2.993  -0.939 C4A 86P 2  
86P C5A C3  C 0 1 Y N N 23.137 -6.406  44.368 -8.254 2.711  -2.290 C5A 86P 3  
86P C6A C4  C 0 1 N N N 21.977 -5.882  44.758 -8.849 3.710  -3.096 C6A 86P 4  
86P N2A N1  N 0 1 N N N 20.148 -8.899  45.455 -9.225 6.325  -0.652 N2A 86P 5  
86P O3A O1  O 0 1 N N N 27.064 -5.411  40.162 -2.360 -3.022 1.349  O3A 86P 6  
86P O6A O2  O 0 1 N N N 21.819 -4.667  44.787 -9.073 3.508  -4.278 O6A 86P 7  
86P O1A O3  O 0 1 N N N 28.884 -6.125  41.680 -3.755 -3.715 3.467  O1A 86P 8  
86P PA  P1  P 0 1 N N N 28.094 -6.590  40.524 -3.838 -3.091 1.985  PA  86P 9  
86P PB  P2  P 0 1 N N N 26.131 -5.452  38.862 -1.395 -4.100 0.643  PB  86P 10 
86P PC  P3  P 0 1 N N N 25.776 -8.290  38.166 0.806  -3.740 -1.310 PC  86P 11 
86P PG  P4  P 0 1 N N N 23.159 -7.688  37.473 3.541  -2.806 -1.965 PG  86P 12 
86P C1D C5  C 0 1 N N R 25.270 -9.282  43.692 -7.019 1.683  0.978  C1D 86P 13 
86P C1E C6  C 0 1 N N R 20.633 -8.582  41.033 7.104  1.627  -0.707 C1E 86P 14 
86P N1A N2  N 0 1 N N N 20.931 -6.708  45.140 -9.156 4.896  -2.526 N1A 86P 15 
86P N1B N3  N 0 1 N N N 18.797 -4.037  42.283 9.990  4.079  2.875  N1B 86P 16 
86P O1B O4  O 0 1 N N N 24.749 -5.511  39.376 -0.769 -5.074 1.762  O1B 86P 17 
86P O1C O5  O 0 1 N N N 26.791 -9.481  37.709 1.255  -5.137 -1.116 O1C 86P 18 
86P O1G O6  O 0 1 N N N 23.298 -6.219  37.646 4.461  -3.871 -1.182 O1G 86P 19 
86P C2B C7  C 0 1 N N N 18.226 -5.303  42.301 9.515  4.546  1.686  C2B 86P 20 
86P C2D C8  C 0 1 N N R 24.522 -10.254 42.759 -8.198 1.179  1.848  C2D 86P 21 
86P C2E C9  C 0 1 N N R 19.698 -8.991  39.911 8.081  1.274  -1.857 C2E 86P 22 
86P N2B N4  N 0 1 N N N 16.979 -5.443  42.715 9.800  5.837  1.316  N2B 86P 23 
86P O2A O7  O 0 1 N N N 28.781 -7.019  39.288 -4.700 -3.945 1.138  O2A 86P 24 
86P O2B O8  O 0 1 N N N 26.514 -4.322  38.021 -2.175 -4.899 -0.327 O2B 86P 25 
86P O2C O9  O 0 1 N N N 25.203 -8.546  39.513 0.053  -3.610 -2.727 O2C 86P 26 
86P O2D O10 O 0 1 N N N 24.376 -11.548 43.385 -8.976 2.274  2.336  O2D 86P 27 
86P O2E O11 O 0 1 N N N 18.633 -9.794  40.474 8.818  2.426  -2.272 O2E 86P 28 
86P O2G O12 O 0 1 N N N 22.118 -8.216  36.569 3.415  -3.211 -3.382 O2G 86P 29 
86P C3D C10 C 0 1 N N S 25.410 -10.399 41.528 -7.463 0.464  3.007  C3D 86P 30 
86P C3E C11 C 0 1 N N S 20.516 -9.840  38.951 7.114  0.806  -2.971 C3E 86P 31 
86P N3A N5  N 0 1 N N N 22.319 -8.567  44.706 -8.354 4.189  -0.444 N3A 86P 32 
86P N3B N6  N 0 1 N N N 18.927 -6.376  41.905 8.793  3.796  0.884  N3B 86P 33 
86P O3B O13 O 0 1 N N N 26.574 -6.832  38.068 -0.206 -3.333 -0.126 O3B 86P 34 
86P O3C O14 O 0 1 N N N 24.606 -8.283  37.045 2.082  -2.758 -1.288 O3C 86P 35 
86P O3D O15 O 0 1 N N N 25.442 -11.794 41.098 -7.363 1.322  4.145  O3D 86P 36 
86P O3E O16 O 0 1 N N N 19.764 -11.035 38.594 6.860  1.867  -3.895 O3E 86P 37 
86P C4B C12 C 0 1 Y N N 20.196 -6.217  41.497 8.491  2.533  1.203  C4B 86P 38 
86P C4D C13 C 0 1 N N R 26.780 -9.920  42.013 -6.064 0.160  2.437  C4D 86P 39 
86P C4E C14 C 0 1 N N R 21.765 -10.223 39.739 5.825  0.427  -2.218 C4E 86P 40 
86P O4D O17 O 0 1 N N N 26.516 -8.949  43.031 -6.046 0.621  1.074  O4D 86P 41 
86P O4E O18 O 0 1 N N N 21.799 -9.409  40.928 6.074  0.622  -0.814 O4E 86P 42 
86P C5B C15 C 0 1 Y N N 20.790 -5.006  41.461 8.950  1.995  2.411  C5B 86P 43 
86P C5D C16 C 0 1 N N N 27.549 -9.182  40.907 -5.800 -1.347 2.482  C5D 86P 44 
86P C5E C17 C 0 1 N N N 23.067 -9.817  39.076 5.476  -1.038 -2.488 C5E 86P 45 
86P O5D O19 O 0 1 N N N 27.142 -7.822  41.024 -4.459 -1.608 2.061  O5D 86P 46 
86P O5E O20 O 0 1 N N N 22.964 -8.391  38.904 4.219  -1.348 -1.881 O5E 86P 47 
86P C6B C18 C 0 1 N N N 20.110 -3.916  41.848 9.731  2.811  3.263  C6B 86P 48 
86P O6B O21 O 0 1 N N N 20.618 -2.798  41.826 10.151 2.384  4.325  O6B 86P 49 
86P N7A N7  N 0 1 Y N N 24.268 -5.817  43.963 -7.824 1.446  -2.518 N7A 86P 50 
86P N7B N8  N 0 1 Y N N 22.037 -5.161  41.001 8.504  0.716  2.477  N7B 86P 51 
86P C8A C19 C 0 1 Y N N 25.138 -6.785  43.682 -7.351 0.947  -1.414 C8A 86P 52 
86P C8B C20 C 0 1 Y N N 22.189 -6.478  40.769 7.815  0.444  1.408  C8B 86P 53 
86P N9A N9  N 0 1 Y N N 24.554 -7.968  43.910 -7.445 1.868  -0.412 N9A 86P 54 
86P N9B N10 N 0 1 Y N N 21.049 -7.126  41.060 7.780  1.537  0.590  N9B 86P 55 
86P H1  H1  H 0 1 N N N 20.285 -9.889  45.429 -9.626 7.016  -1.202 H1  86P 56 
86P H2  H2  H 0 1 N N N 19.269 -8.523  45.748 -9.050 6.493  0.287  H2  86P 57 
86P H3  H3  H 0 1 N N N 29.809 -6.163  41.468 -3.205 -3.206 4.078  H3  86P 58 
86P H4  H4  H 0 1 N N N 25.458 -9.771  44.659 -6.614 2.612  1.380  H4  86P 59 
86P H5  H5  H 0 1 N N N 20.128 -8.803  41.985 6.685  2.623  -0.851 H5  86P 60 
86P H6  H6  H 0 1 N N N 20.055 -6.326  45.435 -9.559 5.599  -3.060 H6  86P 61 
86P H7  H7  H 0 1 N N N 18.277 -3.235  42.575 10.520 4.659  3.444  H7  86P 62 
86P H8  H8  H 0 1 N N N 24.264 -4.754  39.069 -0.244 -4.617 2.433  H8  86P 63 
86P H9  H9  H 0 1 N N N 22.650 -5.774  37.112 4.588  -3.668 -0.245 H9  86P 64 
86P H10 H10 H 0 1 N N N 23.546 -9.831  42.478 -8.821 0.479  1.291  H10 86P 65 
86P H11 H11 H 0 1 N N N 19.303 -8.103  39.396 8.755  0.469  -1.562 H11 86P 66 
86P H12 H12 H 0 1 N N N 16.557 -6.349  42.733 10.331 6.402  1.897  H12 86P 67 
86P H13 H13 H 0 1 N N N 16.457 -4.643  43.010 9.469  6.183  0.472  H13 86P 68 
86P H14 H14 H 0 1 N N N 25.544 -9.365  39.852 -0.269 -2.719 -2.921 H14 86P 69 
86P H15 H15 H 0 1 N N N 23.824 -11.468 44.154 -9.726 2.009  2.886  H15 86P 70 
86P H16 H16 H 0 1 N N N 18.121 -9.265  41.074 9.443  2.256  -2.990 H16 86P 71 
86P H17 H17 H 0 1 N N N 25.047 -9.746  40.721 -7.977 -0.461 3.270  H17 86P 72 
86P H18 H18 H 0 1 N N N 20.789 -9.257  38.059 7.523  -0.062 -3.489 H18 86P 73 
86P H19 H19 H 0 1 N N N 24.577 -12.055 40.805 -8.215 1.546  4.545  H19 86P 74 
86P H20 H20 H 0 1 N N N 18.989 -10.787 38.104 7.639  2.145  -4.397 H20 86P 75 
86P H21 H21 H 0 1 N N N 27.372 -10.766 42.394 -5.305 0.688  3.014  H21 86P 76 
86P H22 H22 H 0 1 N N N 21.763 -11.298 39.974 5.005  1.071  -2.539 H22 86P 77 
86P H23 H23 H 0 1 N N N 27.283 -9.582  39.917 -5.938 -1.709 3.500  H23 86P 78 
86P H24 H24 H 0 1 N N N 28.634 -9.276  41.061 -6.496 -1.858 1.817  H24 86P 79 
86P H25 H25 H 0 1 N N N 23.179 -10.317 38.103 5.411  -1.204 -3.563 H25 86P 80 
86P H26 H26 H 0 1 N N N 23.924 -10.069 39.718 6.250  -1.679 -2.068 H26 86P 81 
86P H27 H27 H 0 1 N N N 26.148 -6.640  43.328 -6.939 -0.046 -1.309 H27 86P 82 
86P H28 H28 H 0 1 N N N 23.092 -6.944  40.404 7.343  -0.504 1.197  H28 86P 83 
# 
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 
86P O2G PG  DOUB N N 1  
86P O3C PG  SING N N 2  
86P O3C PC  SING N N 3  
86P PG  O1G SING N N 4  
86P PG  O5E SING N N 5  
86P O1C PC  DOUB N N 6  
86P O2B PB  DOUB N N 7  
86P O3B PC  SING N N 8  
86P O3B PB  SING N N 9  
86P PC  O2C SING N N 10 
86P O3E C3E SING N N 11 
86P PB  O1B SING N N 12 
86P PB  O3A SING N N 13 
86P O5E C5E SING N N 14 
86P C3E C4E SING N N 15 
86P C3E C2E SING N N 16 
86P C5E C4E SING N N 17 
86P O2A PA  DOUB N N 18 
86P C4E O4E SING N N 19 
86P C2E O2E SING N N 20 
86P C2E C1E SING N N 21 
86P O3A PA  SING N N 22 
86P PA  O5D SING N N 23 
86P PA  O1A SING N N 24 
86P C8B N7B DOUB Y N 25 
86P C8B N9B SING Y N 26 
86P C5D O5D SING N N 27 
86P C5D C4D SING N N 28 
86P O4E C1E SING N N 29 
86P N7B C5B SING Y N 30 
86P C1E N9B SING N N 31 
86P N9B C4B SING Y N 32 
86P O3D C3D SING N N 33 
86P C5B C4B DOUB Y N 34 
86P C5B C6B SING N N 35 
86P C4B N3B SING N N 36 
86P C3D C4D SING N N 37 
86P C3D C2D SING N N 38 
86P O6B C6B DOUB N N 39 
86P C6B N1B SING N N 40 
86P N3B C2B DOUB N N 41 
86P C4D O4D SING N N 42 
86P N1B C2B SING N N 43 
86P C2B N2B SING N N 44 
86P C2D O2D SING N N 45 
86P C2D C1D SING N N 46 
86P O4D C1D SING N N 47 
86P C8A N9A SING Y N 48 
86P C8A N7A DOUB Y N 49 
86P C1D N9A SING N N 50 
86P N9A C4A SING Y N 51 
86P N7A C5A SING Y N 52 
86P C4A C5A DOUB Y N 53 
86P C4A N3A SING N N 54 
86P C5A C6A SING N N 55 
86P N3A C2A DOUB N N 56 
86P C6A O6A DOUB N N 57 
86P C6A N1A SING N N 58 
86P C2A N1A SING N N 59 
86P C2A N2A SING N N 60 
86P N2A H1  SING N N 61 
86P N2A H2  SING N N 62 
86P O1A H3  SING N N 63 
86P C1D H4  SING N N 64 
86P C1E H5  SING N N 65 
86P N1A H6  SING N N 66 
86P N1B H7  SING N N 67 
86P O1B H8  SING N N 68 
86P O1G H9  SING N N 69 
86P C2D H10 SING N N 70 
86P C2E H11 SING N N 71 
86P N2B H12 SING N N 72 
86P N2B H13 SING N N 73 
86P O2C H14 SING N N 74 
86P O2D H15 SING N N 75 
86P O2E H16 SING N N 76 
86P C3D H17 SING N N 77 
86P C3E H18 SING N N 78 
86P O3D H19 SING N N 79 
86P O3E H20 SING N N 80 
86P C4D H21 SING N N 81 
86P C4E H22 SING N N 82 
86P C5D H23 SING N N 83 
86P C5D H24 SING N N 84 
86P C5E H25 SING N N 85 
86P C5E H26 SING N N 86 
86P C8A H27 SING N N 87 
86P C8B H28 SING N N 88 
# 
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 
86P InChI            InChI                1.03  
;InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
;
86P InChIKey         InChI                1.03  OLGWXCQXRSSQPO-MHARETSRSA-N 
86P SMILES_CANONICAL CACTVS               3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O" 
86P SMILES           CACTVS               3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH]3O" 
86P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N" 
86P SMILES           "OpenEye OEToolkits" 2.0.6 "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)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 
86P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
86P "Create component" 2017-01-09 RCSB 
86P "Initial release"  2017-07-05 RCSB 
# 
