data_7LO
# 
_chem_comp.id                                    7LO 
_chem_comp.name                                  
;[[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-selanyl-phosphoryl] [(2~{R},3~{S},4~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H32 N10 O17 P3 Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2016-11-14 
_chem_comp.pdbx_modified_date                    2017-12-15 
_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                        880.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7LO 
_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        5M7Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
7LO C2    C1  C  0 1 Y N N 8.507   1.577  -4.419 -8.615 -4.611 1.163  C2    7LO 1  
7LO C5    C2  C  0 1 Y N N 7.671   -1.006 -4.505 -7.912 -2.224 2.178  C5    7LO 2  
7LO C6    C3  C  0 1 Y N N 8.558   -0.543 -5.480 -8.766 -3.081 2.889  C6    7LO 3  
7LO O6    O1  O  0 1 N N N 9.023   -1.342 -6.481 -9.253 -2.722 4.102  O6    7LO 4  
7LO C8    C4  C  0 1 Y N N 6.345   -2.147 -3.258 -6.641 -0.646 1.404  C8    7LO 5  
7LO O6G   O2  O  0 1 N N N -11.159 3.131  6.087  8.897  -4.797 -3.401 O6G   7LO 6  
7LO C6G   C5  C  0 1 N N N -10.506 2.840  5.061  8.545  -4.649 -2.243 C6G   7LO 7  
7LO N1G   N1  N  0 1 N N N -11.082 2.918  3.848  8.646  -5.661 -1.354 N1G   7LO 8  
7LO C2G   C6  C  0 1 N N N -10.392 2.607  2.731  8.254  -5.483 -0.060 C2G   7LO 9  
7LO N2G   N2  N  0 1 N N N -10.991 2.693  1.517  8.369  -6.529 0.821  N2G   7LO 10 
7LO N3G   N3  N  0 1 N N N -9.094  2.207  2.808  7.770  -4.338 0.367  N3G   7LO 11 
7LO C4G   C7  C  0 1 Y N N -8.473  2.113  4.014  7.640  -3.292 -0.456 C4G   7LO 12 
7LO C5G   C8  C  0 1 Y N N -9.177  2.432  5.170  8.025  -3.412 -1.796 C5G   7LO 13 
7LO N7G   N4  N  0 1 Y N N -8.342  2.258  6.212  7.791  -2.216 -2.391 N7G   7LO 14 
7LO C8G   C9  C  0 1 Y N N -7.153  1.843  5.719  7.293  -1.391 -1.517 C8G   7LO 15 
7LO N9G   N5  N  0 1 Y N N -7.235  1.759  4.381  7.183  -2.010 -0.306 N9G   7LO 16 
7LO C1P   C10 C  0 1 N N R -6.141  1.334  3.457  6.669  -1.413 0.929  C1P   7LO 17 
7LO O4P   O3  O  0 1 N N N -5.116  0.423  3.859  5.798  -0.302 0.626  O4P   7LO 18 
7LO C2P   C11 C  0 1 N N R -5.835  2.019  2.130  7.823  -0.797 1.750  C2P   7LO 19 
7LO O2P   O4  O  0 1 N N N -6.882  1.791  1.182  8.239  -1.695 2.781  O2P   7LO 20 
7LO C3P   C12 C  0 1 N N S -4.517  1.372  1.721  7.210  0.484  2.358  C3P   7LO 21 
7LO O3P   O5  O  0 1 N N N -4.577  0.804  0.406  7.226  0.418  3.785  O3P   7LO 22 
7LO C4P   C13 C  0 1 N N R -4.212  0.275  2.755  5.758  0.491  1.833  C4P   7LO 23 
7LO C5P   C14 C  0 1 N N N -2.773  0.294  3.267  5.312  1.920  1.517  C5P   7LO 24 
7LO O5P   O6  O  0 1 N N N -1.940  -0.453 2.380  3.932  1.917  1.145  O5P   7LO 25 
7LO PA    P1  P  0 1 N N N -1.633  -2.014 2.638  3.129  3.254  0.745  PA    7LO 26 
7LO OA2   O7  O  0 1 N N N -2.836  -2.666 3.277  3.841  3.948  -0.352 OA2   7LO 27 
7LO OA1   O8  O  0 1 N N N -0.428  -2.138 3.540  3.037  4.227  2.024  OA1   7LO 28 
7LO OAB   O9  O  0 1 N N N -1.320  -2.745 1.237  1.645  2.864  0.259  OAB   7LO 29 
7LO PB    P2  P  0 1 N N S -0.307  -2.107 0.159  0.523  3.612  -0.622 PB    7LO 30 
7LO OB    O10 O  0 1 N N N 0.672   -1.222 0.832  1.063  3.895  -1.970 OB    7LO 31 
7LO SEB   SE1 SE 0 0 N N N -1.307  -1.086 -1.131 -0.055 5.561  0.387  SEB   7LO 32 
7LO OBC   O11 O  0 1 N N N 0.472   -3.301 -0.592 -0.775 2.668  -0.750 OBC   7LO 33 
7LO PC    P3  P  0 1 N N N 1.518   -4.238 0.198  -2.202 2.823  -1.479 PC    7LO 34 
7LO OC1   O12 O  0 1 N N N 0.839   -4.830 1.410  -3.130 3.831  -0.632 OC1   7LO 35 
7LO OC2   O13 O  0 1 N N N 1.990   -5.340 -0.721 -2.004 3.363  -2.842 OC2   7LO 36 
7LO "O5'" O14 O  0 1 N N N 2.780   -3.360 0.680  -2.918 1.384  -1.570 "O5'" 7LO 37 
7LO "C5'" C15 C  0 1 N N N 3.890   -3.089 -0.177 -4.153 1.171  -2.256 "C5'" 7LO 38 
7LO "C4'" C16 C  0 1 N N R 4.294   -1.624 -0.034 -4.548 -0.303 -2.148 "C4'" 7LO 39 
7LO "O4'" O15 O  0 1 N N N 5.621   -1.440 -0.537 -4.856 -0.629 -0.782 "O4'" 7LO 40 
7LO "C3'" C17 C  0 1 N N R 3.373   -0.681 -0.802 -5.817 -0.568 -2.982 "C3'" 7LO 41 
7LO "O3'" O16 O  0 1 N N N 2.814   0.300  0.084  -5.555 -1.539 -3.997 "O3'" 7LO 42 
7LO "C2'" C18 C  0 1 N N R 4.233   -0.046 -1.885 -6.838 -1.118 -1.957 "C2'" 7LO 43 
7LO "O2'" O17 O  0 1 N N N 4.083   1.376  -1.942 -7.587 -2.201 -2.511 "O2'" 7LO 44 
7LO CM2   C19 C  0 1 N N N 2.985   1.796  -2.753 -8.863 -1.820 -3.029 CM2   7LO 45 
7LO "C1'" C20 C  0 1 N N R 5.669   -0.420 -1.540 -5.912 -1.613 -0.811 "C1'" 7LO 46 
7LO N9    N6  N  0 1 Y N N 6.395   -0.904 -2.743 -6.634 -1.634 0.463  N9    7LO 47 
7LO N7    N7  N  1 1 Y N N 7.129   -2.218 -4.346 -7.386 -0.996 2.411  N7    7LO 48 
7LO CBG   C21 C  0 1 N N N 7.331   -3.429 -5.184 -7.629 -0.185 3.606  CBG   7LO 49 
7LO C4    C22 C  0 1 Y N N 7.215   -0.171 -3.501 -7.432 -2.649 0.927  C4    7LO 50 
7LO N3    N8  N  0 1 Y N N 7.643   1.121  -3.470 -7.804 -3.837 0.461  N3    7LO 51 
7LO N2    N9  N  0 1 N N N 8.925   2.864  -4.378 -8.979 -5.843 0.645  N2    7LO 52 
7LO N1    N10 N  0 1 Y N N 8.958   0.754  -5.410 -9.086 -4.250 2.350  N1    7LO 53 
7LO H6    H1  H  0 1 N N N 9.610   -0.844 -7.038 -8.695 -2.990 4.845  H6    7LO 54 
7LO H81   H2  H  0 1 N N N 5.763   -2.963 -2.857 -6.106 0.289  1.324  H81   7LO 55 
7LO HBM   H3  H  0 1 N N N -12.035 3.211  3.773  9.000  -6.519 -1.637 HBM   7LO 56 
7LO H8P   H4  H  0 1 N N N -10.479 2.463  0.689  8.095  -6.417 1.745  H8P   7LO 57 
7LO HBN   H5  H  0 1 N N N -11.945 2.986  1.450  8.724  -7.380 0.520  HBN   7LO 58 
7LO HBI   H6  H  0 1 N N N -6.277  1.615  6.308  7.013  -0.368 -1.719 HBI   7LO 59 
7LO HBT   H7  H  0 1 N N N -6.752  0.549  2.987  6.138  -2.161 1.519  HBT   7LO 60 
7LO HBV   H8  H  0 1 N N N -5.682  3.096  2.296  8.663  -0.548 1.101  HBV   7LO 61 
7LO HBU   H9  H  0 1 N N N -7.679  2.213  1.482  8.962  -1.358 3.328  HBU   7LO 62 
7LO HBX   H10 H  0 1 N N N -3.721  2.130  1.768  7.746  1.367  2.009  HBX   7LO 63 
7LO HBW   H11 H  0 1 N N N -3.738  0.413  0.191  8.113  0.351  4.166  HBW   7LO 64 
7LO HBY   H12 H  0 1 N N N -4.387  -0.699 2.274  5.088  0.038  2.564  HBY   7LO 65 
7LO HBZ   H13 H  0 1 N N N -2.735  -0.155 4.270  5.449  2.546  2.398  HBZ   7LO 66 
7LO H8N   H14 H  0 1 N N N -2.416  1.333  3.317  5.909  2.313  0.695  H8N   7LO 67 
7LO H1    H15 H  0 1 N N N -0.671  -2.604 4.332  2.581  3.837  2.783  H1    7LO 68 
7LO H2    H16 H  0 1 N N N -2.014  -0.003 -0.453 -0.585 5.041  1.759  H2    7LO 69 
7LO H3    H17 H  0 1 N N N 0.847   -5.778 1.347  -3.302 3.540  0.274  H3    7LO 70 
7LO H5V   H18 H  0 1 N N N 3.606   -3.291 -1.220 -4.930 1.789  -1.805 H5V   7LO 71 
7LO "H5'" H19 H  0 1 N N N 4.737   -3.732 0.104  -4.037 1.441  -3.305 "H5'" 7LO 72 
7LO "H4'" H20 H  0 1 N N N 4.259   -1.355 1.032  -3.733 -0.932 -2.505 "H4'" 7LO 73 
7LO "H3'" H21 H  0 1 N N N 2.572   -1.268 -1.276 -6.181 0.358  -3.427 "H3'" 7LO 74 
7LO H8O   H22 H  0 1 N N N 2.018   -0.042 0.474  -4.879 -1.270 -4.634 H8O   7LO 75 
7LO "H2'" H23 H  0 1 N N N 3.972   -0.494 -2.855 -7.501 -0.327 -1.607 "H2'" 7LO 76 
7LO H2V   H24 H  0 1 N N N 2.928   2.894  -2.753 -9.369 -2.698 -3.431 H2V   7LO 77 
7LO H2W   H25 H  0 1 N N N 3.131   1.437  -3.782 -9.465 -1.388 -2.230 H2W   7LO 78 
7LO HAI   H26 H  0 1 N N N 2.050   1.380  -2.349 -8.729 -1.083 -3.821 HAI   7LO 79 
7LO "H1'" H27 H  0 1 N N N 6.179   0.471  -1.145 -5.509 -2.600 -1.042 "H1'" 7LO 80 
7LO H8L   H28 H  0 1 N N N 6.737   -4.260 -4.777 -6.878 -0.418 4.362  H8L   7LO 81 
7LO H8M   H29 H  0 1 N N N 7.010   -3.219 -6.215 -7.567 0.872  3.347  H8M   7LO 82 
7LO HBG   H30 H  0 1 N N N 8.396   -3.704 -5.181 -8.621 -0.405 4.000  HBG   7LO 83 
7LO H22   H31 H  0 1 N N N 9.551   3.036  -5.138 -8.641 -6.124 -0.220 H22   7LO 84 
7LO H21   H32 H  0 1 N N N 8.136   3.473  -4.452 -9.573 -6.423 1.146  H21   7LO 85 
# 
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 
7LO O6    C6    SING N N 1  
7LO C6    N1    DOUB Y N 2  
7LO C6    C5    SING Y N 3  
7LO N1    C2    SING Y N 4  
7LO CBG   N7    SING N N 5  
7LO C5    N7    SING Y N 6  
7LO C5    C4    DOUB Y N 7  
7LO C2    N2    SING N N 8  
7LO C2    N3    DOUB Y N 9  
7LO N7    C8    DOUB Y N 10 
7LO C4    N3    SING Y N 11 
7LO C4    N9    SING Y N 12 
7LO C8    N9    SING Y N 13 
7LO CM2   "O2'" SING N N 14 
7LO N9    "C1'" SING N N 15 
7LO "O2'" "C2'" SING N N 16 
7LO "C2'" "C1'" SING N N 17 
7LO "C2'" "C3'" SING N N 18 
7LO "C1'" "O4'" SING N N 19 
7LO SEB   PB    SING N N 20 
7LO "C3'" "C4'" SING N N 21 
7LO "C3'" "O3'" SING N N 22 
7LO OC2   PC    DOUB N N 23 
7LO OBC   PB    SING N N 24 
7LO OBC   PC    SING N N 25 
7LO "O4'" "C4'" SING N N 26 
7LO "C5'" "C4'" SING N N 27 
7LO "C5'" "O5'" SING N N 28 
7LO PB    OB    DOUB N N 29 
7LO PB    OAB   SING N N 30 
7LO PC    "O5'" SING N N 31 
7LO PC    OC1   SING N N 32 
7LO O3P   C3P   SING N N 33 
7LO O2P   C2P   SING N N 34 
7LO OAB   PA    SING N N 35 
7LO N2G   C2G   SING N N 36 
7LO C3P   C2P   SING N N 37 
7LO C3P   C4P   SING N N 38 
7LO C2P   C1P   SING N N 39 
7LO O5P   PA    SING N N 40 
7LO O5P   C5P   SING N N 41 
7LO PA    OA2   DOUB N N 42 
7LO PA    OA1   SING N N 43 
7LO C2G   N3G   DOUB N N 44 
7LO C2G   N1G   SING N N 45 
7LO C4P   C5P   SING N N 46 
7LO C4P   O4P   SING N N 47 
7LO N3G   C4G   SING N N 48 
7LO C1P   O4P   SING N N 49 
7LO C1P   N9G   SING N N 50 
7LO N1G   C6G   SING N N 51 
7LO C4G   N9G   SING Y N 52 
7LO C4G   C5G   DOUB Y N 53 
7LO N9G   C8G   SING Y N 54 
7LO C6G   C5G   SING N N 55 
7LO C6G   O6G   DOUB N N 56 
7LO C5G   N7G   SING Y N 57 
7LO C8G   N7G   DOUB Y N 58 
7LO O6    H6    SING N N 59 
7LO C8    H81   SING N N 60 
7LO N1G   HBM   SING N N 61 
7LO N2G   H8P   SING N N 62 
7LO N2G   HBN   SING N N 63 
7LO C8G   HBI   SING N N 64 
7LO C1P   HBT   SING N N 65 
7LO C2P   HBV   SING N N 66 
7LO O2P   HBU   SING N N 67 
7LO C3P   HBX   SING N N 68 
7LO O3P   HBW   SING N N 69 
7LO C4P   HBY   SING N N 70 
7LO C5P   HBZ   SING N N 71 
7LO C5P   H8N   SING N N 72 
7LO OA1   H1    SING N N 73 
7LO SEB   H2    SING N N 74 
7LO OC1   H3    SING N N 75 
7LO "C5'" H5V   SING N N 76 
7LO "C5'" "H5'" SING N N 77 
7LO "C4'" "H4'" SING N N 78 
7LO "C3'" "H3'" SING N N 79 
7LO "O3'" H8O   SING N N 80 
7LO "C2'" "H2'" SING N N 81 
7LO CM2   H2V   SING N N 82 
7LO CM2   H2W   SING N N 83 
7LO CM2   HAI   SING N N 84 
7LO "C1'" "H1'" SING N N 85 
7LO CBG   H8L   SING N N 86 
7LO CBG   H8M   SING N N 87 
7LO CBG   HBG   SING N N 88 
7LO N2    H22   SING N N 89 
7LO N2    H21   SING N N 90 
# 
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 
7LO InChI            InChI                1.03  
;InChI=1S/C22H31N10O17P3Se/c1-30-6-32(16-10(30)18(37)29-22(24)27-16)20-14(43-2)12(34)8(47-20)4-45-51(40,41)49-52(42,53)48-50(38,39)44-3-7-11(33)13(35)19(46-7)31-5-25-9-15(31)26-21(23)28-17(9)36/h5-8,11-14,19-20,33-35H,3-4H2,1-2H3,(H8-,23,24,26,27,28,29,36,37,38,39,40,41,42,53)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-,52+/m1/s1
;
7LO InChIKey         InChI                1.03  LVNVABJMRYMPGM-DCILJVRDSA-O 
7LO SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P@]([SeH])(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)O[C@H]1n5c[n+](C)c6c(O)nc(N)nc56" 
7LO SMILES           CACTVS               3.385 "CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P]([SeH])(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)O[CH]1n5c[n+](C)c6c(O)nc(N)nc56" 
7LO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[n+]1cn(c2c1c(nc(n2)N)O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[P@](=O)(OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)n5cnc6c5N=C(NC6=O)N)O)O)[SeH])O)OC" 
7LO SMILES           "OpenEye OEToolkits" 2.0.6 "C[n+]1cn(c2c1c(nc(n2)N)O)C3C(C(C(O3)COP(=O)(O)OP(=O)(OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)[SeH])O)OC" 
# 
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 
7LO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;[[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-selanyl-phosphoryl] [(2~{R},3~{S},4~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 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 
7LO "Create component" 2016-11-14 EBI  
7LO "Initial release"  2017-12-20 RCSB 
# 
