data_7L2
# 
_chem_comp.id                                    7L2 
_chem_comp.name                                  
;[[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{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                               "C24 H34 N10 O17 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2016-11-08 
_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                        859.570 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7L2 
_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        5M81 
_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 
7L2 O1  O6G O 0 1 N N N -78.324 -68.728 13.853 8.526  -4.531 -3.540 O1  7L2 1  
7L2 C1  C6G C 0 1 N N N -79.275 -68.119 14.394 8.430  -4.333 -2.339 C1  7L2 2  
7L2 N1  N1G N 0 1 N N N -80.544 -68.506 14.153 8.907  -5.225 -1.457 N1  7L2 3  
7L2 C2  C2G C 0 1 N N N -81.585 -67.876 14.705 8.811  -5.024 -0.160 C2  7L2 4  
7L2 N2  N2G N 0 1 N N N -82.848 -68.299 14.432 9.316  -5.970 0.692  N2  7L2 5  
7L2 N3  N3G N 0 1 N N N -81.387 -66.816 15.532 8.231  -3.914 0.366  N3  7L2 6  
7L2 C3  C4G C 0 1 Y N N -80.123 -66.397 15.808 7.713  -2.944 -0.452 C3  7L2 7  
7L2 C4  C5G C 0 1 Y N N -79.028 -67.040 15.243 7.798  -3.112 -1.829 C4  7L2 8  
7L2 N4  N7G N 0 1 Y N N -77.903 -66.414 15.701 7.229  -2.028 -2.405 N4  7L2 9  
7L2 C5  C8G C 0 1 Y N N -78.305 -65.407 16.511 6.814  -1.218 -1.474 C5  7L2 10 
7L2 N5  N9G N 0 1 Y N N -79.652 -65.416 16.580 7.087  -1.753 -0.249 N5  7L2 11 
7L2 C6  C1P C 0 1 N N R -80.516 -64.473 17.334 6.777  -1.148 1.049  C6  7L2 12 
7L2 O2  O4P O 0 1 N N N -79.866 -63.196 17.330 5.748  -0.145 0.910  O2  7L2 13 
7L2 C7  C2P C 0 1 N N R -80.680 -64.863 18.774 7.993  -0.348 1.582  C7  7L2 14 
7L2 O3  O2P O 0 1 N N N -81.955 -64.355 19.147 8.887  -1.198 2.303  O3  7L2 15 
7L2 C8  C3P C 0 1 N N S -79.559 -64.110 19.464 7.318  0.674  2.529  C8  7L2 16 
7L2 O4  O3P O 0 1 N N N -79.835 -63.866 20.853 7.383  0.221  3.883  O4  7L2 17 
7L2 C9  C4P C 0 1 N N R -79.504 -62.828 18.659 5.855  0.727  2.048  C9  7L2 18 
7L2 C10 C5P C 0 1 N N N -78.113 -62.212 18.650 5.492  2.157  1.644  C10 7L2 19 
7L2 O5  O5P O 0 1 N N N -77.144 -63.199 18.293 4.107  2.216  1.294  O5  7L2 20 
7L2 P1  PA  P 0 1 N N N -75.603 -62.741 18.158 3.380  3.571  0.818  P1  7L2 21 
7L2 O6  OA1 O 0 1 N N N -75.680 -61.455 17.364 4.111  4.145  -0.334 O6  7L2 22 
7L2 O7  OA2 O 0 1 N N N -74.789 -63.926 17.668 3.372  4.630  2.030  O7  7L2 23 
7L2 O8  OAB O 0 1 N N N -75.253 -62.472 19.713 1.865  3.243  0.383  O8  7L2 24 
7L2 P2  PB  P 0 1 N N S -73.784 -62.325 20.363 0.774  3.999  -0.528 P2  7L2 25 
7L2 O9  OB  O 0 1 N N N -73.812 -61.150 21.266 1.303  4.159  -1.901 O9  7L2 26 
7L2 S1  SB  S 0 1 N N N -72.317 -62.144 18.927 0.365  5.909  0.298  S1  7L2 27 
7L2 O10 OBC O 0 1 N N N -73.482 -63.668 21.208 -0.582 3.132  -0.573 O10 7L2 28 
7L2 P3  PC  P 0 1 N N N -74.397 -64.286 22.400 -2.011 3.328  -1.288 P3  7L2 29 
7L2 O11 OC2 O 0 1 N N N -75.206 -63.232 23.124 -1.807 3.763  -2.688 O11 7L2 30 
7L2 O12 OC1 O 0 1 N N N -73.504 -65.229 23.172 -2.859 4.445  -0.496 O12 7L2 31 
7L2 O13 O5* O 0 1 N N N -75.449 -65.190 21.586 -2.815 1.933  -1.271 O13 7L2 32 
7L2 C11 C5* C 0 1 N N N -74.971 -66.206 20.713 -4.074 1.752  -1.921 C11 7L2 33 
7L2 C12 C4* C 0 1 N N R -76.130 -66.614 19.823 -4.557 0.316  -1.709 C12 7L2 34 
7L2 O14 O4* O 0 1 N N N -75.653 -67.554 18.875 -4.923 0.108  -0.328 O14 7L2 35 
7L2 C13 C3* C 0 1 N N R -77.177 -67.357 20.616 -5.854 0.062  -2.507 C13 7L2 36 
7L2 O15 O3* O 0 1 N N N -78.382 -67.305 19.875 -5.538 -0.746 -3.658 O15 7L2 37 
7L2 C14 CP1 C 0 1 N N N -79.017 -68.576 19.982 -6.561 -1.764 -3.686 C14 7L2 38 
7L2 C15 CP2 C 0 1 N N N -79.680 -68.921 18.649 -6.087 -2.975 -4.491 C15 7L2 39 
7L2 C16 CP3 C 0 1 N N N -80.042 -68.497 21.104 -7.856 -1.202 -4.277 C16 7L2 40 
7L2 O16 O2* O 0 1 N N N -77.986 -69.531 20.314 -6.755 -2.123 -2.302 O16 7L2 41 
7L2 C17 C2* C 0 1 N N R -76.788 -68.817 20.587 -6.689 -0.861 -1.576 C17 7L2 42 
7L2 C18 C1* C 0 1 N N R -75.902 -68.886 19.364 -5.790 -1.046 -0.335 C18 7L2 43 
7L2 N6  N9  N 0 1 Y N N -74.599 -69.566 19.589 -6.604 -1.079 0.883  N6  7L2 44 
7L2 C19 C8  C 0 1 Y N N -73.367 -69.030 19.485 -6.930 -0.009 1.665  C19 7L2 45 
7L2 N7  N7  N 1 1 Y N N -72.455 -69.999 19.704 -7.664 -0.401 2.665  N7  7L2 46 
7L2 C20 CM7 C 0 1 N N N -70.990 -69.801 19.697 -8.203 0.469  3.713  C20 7L2 47 
7L2 C21 C5  C 0 1 Y N N -73.140 -71.145 19.945 -7.852 -1.741 2.586  C21 7L2 48 
7L2 C22 C4  C 0 1 Y N N -74.480 -70.869 19.859 -7.181 -2.188 1.442  C22 7L2 49 
7L2 N8  N3  N 0 1 N N N -75.390 -71.865 20.043 -7.209 -3.486 1.120  N8  7L2 50 
7L2 C23 C2  C 0 1 N N N -74.987 -73.130 20.307 -7.862 -4.355 1.860  C23 7L2 51 
7L2 N9  N2  N 0 1 N N N -75.937 -74.091 20.491 -7.863 -5.676 1.492  N9  7L2 52 
7L2 N10 N1  N 0 1 N N N -73.662 -73.424 20.394 -8.537 -3.981 2.984  N10 7L2 53 
7L2 C24 C6  C 0 1 N N N -72.709 -72.459 20.211 -8.545 -2.687 3.376  C24 7L2 54 
7L2 O17 O6  O 0 1 N N N -71.394 -72.817 20.302 -9.148 -2.342 4.378  O17 7L2 55 
7L2 H1  H1  H 0 1 N N N -82.994 -69.077 13.821 9.735  -6.769 0.336  H1  7L2 56 
7L2 H2  H2  H 0 1 N N N -83.631 -67.832 14.842 9.256  -5.840 1.651  H2  7L2 57 
7L2 H3  H3  H 0 1 N N N -82.170 -66.344 15.937 8.182  -3.807 1.329  H3  7L2 58 
7L2 H4  H4  H 0 1 N N N -77.654 -64.711 17.019 6.320  -0.273 -1.645 H4  7L2 59 
7L2 H5  H5  H 0 1 N N N -81.504 -64.406 16.854 6.477  -1.912 1.765  H5  7L2 60 
7L2 H6  H6  H 0 1 N N N -80.588 -65.950 18.918 8.512  0.159  0.768  H6  7L2 61 
7L2 H7  H7  H 0 1 N N N -82.127 -64.567 20.057 9.663  -0.743 2.656  H7  7L2 62 
7L2 H8  H8  H 0 1 N N N -78.615 -64.662 19.345 7.789  1.653  2.433  H8  7L2 63 
7L2 H9  H9  H 0 1 N N N -79.861 -64.692 21.321 8.284  0.113  4.219  H9  7L2 64 
7L2 H10 H10 H 0 1 N N N -80.222 -62.104 19.072 5.191  0.384  2.841  H10 7L2 65 
7L2 H11 H11 H 0 1 N N N -77.882 -61.820 19.651 5.684  2.831  2.479  H11 7L2 66 
7L2 H12 H12 H 0 1 N N N -78.083 -61.391 17.919 6.096  2.457  0.788  H12 7L2 67 
7L2 H13 H13 H 0 1 N N N -74.379 -63.708 16.839 2.909  4.320  2.821  H13 7L2 68 
7L2 H14 H14 H 0 1 N N N -71.792 -60.992 19.221 -0.101 5.614  1.525  H14 7L2 69 
7L2 H15 H15 H 0 1 N N N -73.561 -65.032 24.100 -3.030 4.226  0.430  H15 7L2 70 
7L2 H16 H16 H 0 1 N N N -74.621 -67.070 21.296 -4.803 2.446  -1.501 H16 7L2 71 
7L2 H17 H17 H 0 1 N N N -74.144 -65.818 20.100 -3.963 1.944  -2.989 H17 7L2 72 
7L2 H18 H18 H 0 1 N N N -76.570 -65.730 19.338 -3.783 -0.391 -2.008 H18 7L2 73 
7L2 H19 H19 H 0 1 N N N -77.271 -66.973 21.642 -6.374 0.983  -2.769 H19 7L2 74 
7L2 H20 H20 H 0 1 N N N -80.172 -69.902 18.727 -5.189 -3.388 -4.031 H20 7L2 75 
7L2 H21 H21 H 0 1 N N N -80.429 -68.154 18.403 -6.871 -3.733 -4.502 H21 7L2 76 
7L2 H22 H22 H 0 1 N N N -78.916 -68.955 17.858 -5.865 -2.668 -5.513 H22 7L2 77 
7L2 H23 H23 H 0 1 N N N -79.535 -68.248 22.048 -7.671 -0.857 -5.294 H23 7L2 78 
7L2 H24 H24 H 0 1 N N N -80.783 -67.719 20.869 -8.617 -1.982 -4.291 H24 7L2 79 
7L2 H25 H25 H 0 1 N N N -80.549 -69.468 21.206 -8.202 -0.368 -3.668 H25 7L2 80 
7L2 H26 H26 H 0 1 N N N -76.271 -69.137 21.504 -7.675 -0.462 -1.335 H26 7L2 81 
7L2 H27 H27 H 0 1 N N N -76.447 -69.446 18.590 -5.204 -1.961 -0.423 H27 7L2 82 
7L2 H28 H28 H 0 1 N N N -73.147 -67.996 19.263 -6.625 1.010  1.481  H28 7L2 83 
7L2 H29 H29 H 0 1 N N N -70.489 -70.758 19.904 -9.184 0.837  3.411  H29 7L2 84 
7L2 H30 H30 H 0 1 N N N -70.675 -69.428 18.711 -8.297 -0.095 4.641  H30 7L2 85 
7L2 H31 H31 H 0 1 N N N -70.715 -69.069 20.470 -7.530 1.312  3.867  H31 7L2 86 
7L2 H32 H32 H 0 1 N N N -76.907 -73.854 20.430 -7.386 -5.958 0.695  H32 7L2 87 
7L2 H33 H33 H 0 1 N N N -75.664 -75.033 20.687 -8.340 -6.329 2.027  H33 7L2 88 
7L2 H34 H34 H 0 1 N N N -73.379 -74.362 20.595 -9.009 -4.647 3.508  H34 7L2 89 
# 
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 
7L2 O1  C1  DOUB N N 1  
7L2 N1  C1  SING N N 2  
7L2 N1  C2  DOUB N N 3  
7L2 C1  C4  SING N N 4  
7L2 N2  C2  SING N N 5  
7L2 C2  N3  SING N N 6  
7L2 C4  N4  SING Y N 7  
7L2 C4  C3  DOUB Y N 8  
7L2 N3  C3  SING N N 9  
7L2 N4  C5  DOUB Y N 10 
7L2 C3  N5  SING Y N 11 
7L2 C5  N5  SING Y N 12 
7L2 N5  C6  SING N N 13 
7L2 O2  C6  SING N N 14 
7L2 O2  C9  SING N N 15 
7L2 C6  C7  SING N N 16 
7L2 O6  P1  DOUB N N 17 
7L2 O7  P1  SING N N 18 
7L2 P1  O5  SING N N 19 
7L2 P1  O8  SING N N 20 
7L2 O5  C10 SING N N 21 
7L2 C15 C14 SING N N 22 
7L2 C10 C9  SING N N 23 
7L2 C9  C8  SING N N 24 
7L2 C7  O3  SING N N 25 
7L2 C7  C8  SING N N 26 
7L2 O14 C18 SING N N 27 
7L2 O14 C12 SING N N 28 
7L2 S1  P2  SING N N 29 
7L2 C18 N6  SING N N 30 
7L2 C18 C17 SING N N 31 
7L2 C8  O4  SING N N 32 
7L2 C19 N6  SING Y N 33 
7L2 C19 N7  DOUB Y N 34 
7L2 N6  C22 SING Y N 35 
7L2 C20 N7  SING N N 36 
7L2 N7  C21 SING Y N 37 
7L2 O8  P2  SING N N 38 
7L2 C12 C13 SING N N 39 
7L2 C12 C11 SING N N 40 
7L2 C22 C21 DOUB Y N 41 
7L2 C22 N8  SING N N 42 
7L2 O15 C14 SING N N 43 
7L2 O15 C13 SING N N 44 
7L2 C21 C24 SING N N 45 
7L2 C14 O16 SING N N 46 
7L2 C14 C16 SING N N 47 
7L2 N8  C23 DOUB N N 48 
7L2 C24 O17 DOUB N N 49 
7L2 C24 N10 SING N N 50 
7L2 C23 N10 SING N N 51 
7L2 C23 N9  SING N N 52 
7L2 O16 C17 SING N N 53 
7L2 P2  O10 SING N N 54 
7L2 P2  O9  DOUB N N 55 
7L2 C17 C13 SING N N 56 
7L2 C11 O13 SING N N 57 
7L2 O10 P3  SING N N 58 
7L2 O13 P3  SING N N 59 
7L2 P3  O11 DOUB N N 60 
7L2 P3  O12 SING N N 61 
7L2 N2  H1  SING N N 62 
7L2 N2  H2  SING N N 63 
7L2 N3  H3  SING N N 64 
7L2 C5  H4  SING N N 65 
7L2 C6  H5  SING N N 66 
7L2 C7  H6  SING N N 67 
7L2 O3  H7  SING N N 68 
7L2 C8  H8  SING N N 69 
7L2 O4  H9  SING N N 70 
7L2 C9  H10 SING N N 71 
7L2 C10 H11 SING N N 72 
7L2 C10 H12 SING N N 73 
7L2 O7  H13 SING N N 74 
7L2 S1  H14 SING N N 75 
7L2 O12 H15 SING N N 76 
7L2 C11 H16 SING N N 77 
7L2 C11 H17 SING N N 78 
7L2 C12 H18 SING N N 79 
7L2 C13 H19 SING N N 80 
7L2 C15 H20 SING N N 81 
7L2 C15 H21 SING N N 82 
7L2 C15 H22 SING N N 83 
7L2 C16 H23 SING N N 84 
7L2 C16 H24 SING N N 85 
7L2 C16 H25 SING N N 86 
7L2 C17 H26 SING N N 87 
7L2 C18 H27 SING N N 88 
7L2 C19 H28 SING N N 89 
7L2 C20 H29 SING N N 90 
7L2 C20 H30 SING N N 91 
7L2 C20 H31 SING N N 92 
7L2 N9  H32 SING N N 93 
7L2 N9  H33 SING N N 94 
7L2 N10 H34 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 
7L2 InChI            InChI                1.03  
;InChI=1S/C24H33N10O17P3S/c1-24(2)48-14-9(47-21(15(14)49-24)34-7-32(3)11-17(34)29-23(26)31-19(11)38)5-45-53(41,42)51-54(43,55)50-52(39,40)44-4-8-12(35)13(36)20(46-8)33-6-27-10-16(33)28-22(25)30-18(10)37/h6-9,12-15,20-21,35-36H,4-5H2,1-3H3,(H8-,25,26,28,29,30,31,37,38,39,40,41,42,43,55)/p+1/t8-,9-,12-,13-,14-,15-,20-,21-,54+/m1/s1
;
7L2 InChIKey         InChI                1.03  DSKLYZYSTSOTOM-RGGYBXOHSA-O 
7L2 SMILES_CANONICAL CACTVS               3.385 "C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)N=C(N)Nc45)[C@H]6OC(C)(C)O[C@@H]26)c7N=C(N)NC(=O)c17" 
7L2 SMILES           CACTVS               3.385 "C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH]6OC(C)(C)O[CH]26)c7N=C(N)NC(=O)c17" 
7L2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3c[n+](c4c3N=C(NC4=O)N)C)COP(=O)(O)O[P@](=O)(OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6NC(=NC7=O)N)O)O)S)C" 
7L2 SMILES           "OpenEye OEToolkits" 2.0.6 "CC1(OC2C(OC(C2O1)n3c[n+](c4c3N=C(NC4=O)N)C)COP(=O)(O)OP(=O)(OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6NC(=NC7=O)N)O)O)S)C" 
# 
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 
7L2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;[[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{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 
7L2 "Create component" 2016-11-08 EBI  
7L2 "Initial release"  2017-12-20 RCSB 
# 
