data_98F
# 
_chem_comp.id                                    98F 
_chem_comp.name                                  "9-[(1R,6R,8R,13E,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,16-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadec-13-en-8-yl]purin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 F2 N10 O9 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-10 
_chem_comp.pdbx_modified_date                    2022-10-14 
_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                        658.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     98F 
_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        7Q85 
_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.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 
98F C10 C1  C 0 1 Y N N -14.029 21.046 -8.708  -9.177  0.920  0.329  C10 98F 1  
98F C11 C2  C 0 1 Y N N -16.104 21.209 -7.684  -7.128  -0.121 0.369  C11 98F 2  
98F C12 C3  C 0 1 Y N N -16.085 19.824 -7.398  -7.577  -0.940 1.418  C12 98F 3  
98F C13 C4  C 0 1 Y N N -14.941 19.076 -7.825  -8.890  -0.761 1.885  C13 98F 4  
98F C14 C5  C 0 1 Y N N -17.947 20.674 -6.625  -5.530  -1.510 0.984  C14 98F 5  
98F C16 C6  C 0 1 N N R -18.092 23.474 -8.461  -4.249  1.315  -0.334 C16 98F 6  
98F C15 C7  C 0 1 N N R -19.596 22.872 -8.564  -2.742  1.018  -0.470 C15 98F 7  
98F C17 C8  C 0 1 N N R -17.725 23.155 -7.268  -4.945  0.066  -0.898 C17 98F 8  
98F C20 C9  C 0 1 N N N -22.649 22.394 -6.878  -0.647  -1.582 -1.620 C20 98F 9  
98F C7  C10 C 0 1 N N R -22.892 18.013 -10.145 4.787   -0.065 -0.642 C7  98F 10 
98F N9  N1  N 0 1 N N N -14.844 17.599 -7.559  -9.388  -1.538 2.916  N9  98F 11 
98F C4  C11 C 0 1 Y N N -20.436 17.983 -10.803 5.794   1.579  0.987  C4  98F 12 
98F N3  N2  N 0 1 Y N N -19.391 17.128 -10.747 6.928   1.760  1.599  N3  98F 13 
98F C2  C12 C 0 1 Y N N -19.819 15.975 -10.168 7.793   0.779  1.245  C2  98F 14 
98F N2  N3  N 0 1 Y N N -21.517 17.409 -10.279 5.861   0.467  0.201  N2  98F 15 
98F N1  N4  N 0 1 Y N N -21.869 15.146 -9.278  7.757   -1.115 -0.158 N1  98F 16 
98F C6  C13 C 0 1 N N R -23.118 18.320 -8.907  4.014   -1.155 0.119  C6  98F 17 
98F C5  C14 C 0 1 N N R -23.221 20.010 -8.788  2.542   -0.917 -0.260 C5  98F 18 
98F N7  N5  N 0 1 Y N N -17.245 19.529 -6.742  -6.554  -1.765 1.746  N7  98F 19 
98F C8  C15 C 0 1 N N R -23.514 20.433 -9.913  2.521   0.452  -0.953 C8  98F 20 
98F N   N6  N 0 1 Y N N -19.998 13.787 -9.243  9.676   -0.608 1.026  N   98F 21 
98F C   C16 C 0 1 Y N N -21.289 13.996 -8.976  9.002   -1.369 0.183  C   98F 22 
98F O   O1  O 0 1 N N N -19.188 21.663 -11.427 -0.721  2.756  0.917  O   98F 23 
98F C1  C17 C 0 1 Y N N -21.175 16.151 -9.868  7.119   -0.062 0.344  C1  98F 24 
98F C18 C18 C 0 1 N N R -20.168 23.244 -7.466  -2.670  -0.253 -1.334 C18 98F 25 
98F C19 C19 C 0 1 N N N -21.109 22.099 -7.140  -1.593  -1.166 -0.816 C19 98F 26 
98F C3  C20 C 0 1 Y N N -19.225 14.731 -9.831  9.122   0.466  1.577  C3  98F 27 
98F C9  C21 C 0 1 N N N -22.762 21.744 -10.233 1.594   1.406  -0.194 C9  98F 28 
98F F1  F1  F 0 1 N N N -18.170 24.860 -8.582  -4.593  2.445  -1.083 F1  98F 29 
98F F2  F2  F 0 1 N N N -24.298 17.791 -8.496  4.426   -2.426 -0.296 F2  98F 30 
98F N4  N7  N 0 1 Y N N -13.950 19.724 -8.470  -9.643  0.173  1.314  N4  98F 31 
98F N5  N8  N 0 1 Y N N -15.060 21.778 -8.337  -7.955  0.787  -0.140 N5  98F 32 
98F N6  N9  N 0 1 Y N N -17.267 21.700 -7.194  -5.835  -0.503 0.117  N6  98F 33 
98F O1  O2  O 0 1 N N N -23.006 19.303 -10.956 3.850   0.968  -0.948 O1  98F 34 
98F O10 O3  O 0 1 N N N -24.220 20.323 -7.798  2.086   -1.934 -1.156 O10 98F 35 
98F O2  O4  O 0 1 N N N -21.713 21.451 -11.109 0.549   1.845  -1.064 O2  98F 36 
98F O22 O5  O 0 1 N N N -24.906 21.242 -5.533  0.669   -3.931 -1.773 O22 98F 37 
98F O3  O6  O 0 1 N N N -20.666 23.326 -12.306 -0.539  4.237  -1.119 O3  98F 38 
98F O4  O7  O 0 1 N N N -22.893 19.894 -5.885  0.397   -2.997 0.557  O4  98F 39 
98F O5  O8  O 0 1 N N N -18.996 23.307 -6.424  -3.948  -0.893 -1.255 O5  98F 40 
98F O7  O9  O 0 1 N N N -20.320 23.386 -9.768  -2.069  2.099  -1.114 O7  98F 41 
98F P   P1  P 0 1 N N N -20.442 22.367 -11.107 -0.696  2.734  -0.563 P   98F 42 
98F P1  P2  P 0 1 N N N -23.775 20.935 -6.531  0.662   -2.671 -0.997 P1  98F 43 
98F N10 N10 N 0 1 N N N -17.781 14.464 -10.118 9.837   1.258  2.458  N10 98F 44 
98F H1  H1  H 0 1 N N N -13.212 21.528 -9.225  -9.825  1.665  -0.110 H1  98F 45 
98F H2  H2  H 0 1 N N N -18.912 20.761 -6.147  -4.580  -2.021 1.031  H2  98F 46 
98F H3  H3  H 0 1 N N N -17.475 23.024 -9.253  -4.515  1.458  0.713  H3  98F 47 
98F H4  H4  H 0 1 N N N -19.510 21.778 -8.637  -2.306  0.830  0.510  H4  98F 48 
98F H5  H5  H 0 1 N N N -16.938 23.809 -6.865  -5.523  0.336  -1.782 H5  98F 49 
98F H6  H6  H 0 1 N N N -23.035 23.403 -6.899  -0.645  -1.272 -2.655 H6  98F 50 
98F H7  H7  H 0 1 N N N -23.631 17.295 -10.530 5.205   -0.477 -1.560 H7  98F 51 
98F H8  H8  H 0 1 N N N -13.981 17.250 -7.925  -8.828  -2.217 3.325  H8  98F 52 
98F H9  H9  H 0 1 N N N -14.878 17.435 -6.573  -10.296 -1.405 3.230  H9  98F 53 
98F H10 H10 H 0 1 N N N -20.400 18.982 -11.212 4.926   2.213  1.090  H10 98F 54 
98F H11 H11 H 0 1 N N N -22.295 18.007 -8.247  4.155   -1.042 1.194  H11 98F 55 
98F H13 H13 H 0 1 N N N -22.237 20.359 -8.441  1.917   -0.897 0.634  H13 98F 56 
98F H15 H15 H 0 1 N N N -24.592 20.587 -10.070 2.170   0.343  -1.980 H15 98F 57 
98F H16 H16 H 0 1 N N N -21.869 13.215 -8.507  9.491   -2.233 -0.243 H16 98F 58 
98F H17 H17 H 0 1 N N N -20.702 24.205 -7.512  -2.461  0.019  -2.368 H17 98F 59 
98F H18 H18 H 0 1 N N N -20.734 21.088 -7.086  -1.598  -1.476 0.219  H18 98F 60 
98F H19 H19 H 0 1 N N N -23.450 22.461 -10.705 1.161   0.887  0.661  H19 98F 61 
98F H20 H20 H 0 1 N N N -22.361 22.177 -9.305  2.164   2.267  0.153  H20 98F 62 
98F H21 H21 H 0 1 N N N -19.958 23.223 -12.931 0.268   4.683  -0.826 H21 98F 63 
98F H22 H22 H 0 1 N N N -23.237 19.675 -5.027  -0.447  -3.439 0.728  H22 98F 64 
98F H23 H23 H 0 1 N N N -17.545 13.541 -9.813  9.421   2.040  2.855  H23 98F 65 
98F H24 H24 H 0 1 N N N -17.617 14.543 -11.101 10.754  1.032  2.680  H24 98F 66 
# 
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 
98F C10 N4  SING Y N 1  
98F C10 N5  DOUB Y N 2  
98F C11 C12 DOUB Y N 3  
98F C11 N5  SING Y N 4  
98F C11 N6  SING Y N 5  
98F C12 C13 SING Y N 6  
98F C12 N7  SING Y N 7  
98F C13 N9  SING N N 8  
98F C13 N4  DOUB Y N 9  
98F C14 N7  DOUB Y N 10 
98F C14 N6  SING Y N 11 
98F C16 C15 SING N N 12 
98F C16 C17 SING N N 13 
98F C16 F1  SING N N 14 
98F C15 C18 SING N N 15 
98F C15 O7  SING N N 16 
98F C17 N6  SING N N 17 
98F C17 O5  SING N N 18 
98F C20 C19 DOUB N E 19 
98F C20 P1  SING N N 20 
98F C7  N2  SING N N 21 
98F C7  C6  SING N N 22 
98F C7  O1  SING N N 23 
98F C4  N3  DOUB Y N 24 
98F C4  N2  SING Y N 25 
98F N3  C2  SING Y N 26 
98F C2  C1  DOUB Y N 27 
98F C2  C3  SING Y N 28 
98F N2  C1  SING Y N 29 
98F N1  C   DOUB Y N 30 
98F N1  C1  SING Y N 31 
98F C6  F2  SING N N 32 
98F C5  C8  SING N N 33 
98F C5  O10 SING N N 34 
98F C8  C9  SING N N 35 
98F C8  O1  SING N N 36 
98F N   C   SING Y N 37 
98F N   C3  DOUB Y N 38 
98F O   P   DOUB N N 39 
98F C18 C19 SING N N 40 
98F C18 O5  SING N N 41 
98F C3  N10 SING N N 42 
98F C9  O2  SING N N 43 
98F O10 P1  SING N N 44 
98F O2  P   SING N N 45 
98F O22 P1  DOUB N N 46 
98F O3  P   SING N N 47 
98F O4  P1  SING N N 48 
98F O7  P   SING N N 49 
98F C10 H1  SING N N 50 
98F C14 H2  SING N N 51 
98F C16 H3  SING N N 52 
98F C15 H4  SING N N 53 
98F C17 H5  SING N N 54 
98F C20 H6  SING N N 55 
98F C7  H7  SING N N 56 
98F N9  H8  SING N N 57 
98F N9  H9  SING N N 58 
98F C4  H10 SING N N 59 
98F C6  H11 SING N N 60 
98F C5  H13 SING N N 61 
98F C8  H15 SING N N 62 
98F C   H16 SING N N 63 
98F C18 H17 SING N N 64 
98F C19 H18 SING N N 65 
98F C9  H19 SING N N 66 
98F C9  H20 SING N N 67 
98F O3  H21 SING N N 68 
98F O4  H22 SING N N 69 
98F N10 H23 SING N N 70 
98F N10 H24 SING N N 71 
98F C5  C6  SING N N 72 
# 
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 
98F InChI            InChI                1.06  "InChI=1S/C21H22F2N10O9P2/c22-10-14-8(39-20(10)32-6-30-12-16(24)26-4-28-18(12)32)1-2-43(34,35)41-15-9(3-38-44(36,37)42-14)40-21(11(15)23)33-7-31-13-17(25)27-5-29-19(13)33/h1-2,4-11,14-15,20-21H,3H2,(H,34,35)(H,36,37)(H2,24,26,28)(H2,25,27,29)/b2-1+/t8-,9-,10-,11-,14-,15-,20-,21-/m1/s1" 
98F InChIKey         InChI                1.06  ZKWIHCLAWIBCNH-FAOXOZTKSA-N                                                                                                                                                                                                                                                                    
98F SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5/C=C/[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67"                                                                                                                                                                     
98F SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5C=C[P](O)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67"                                                                                                                                                                                    
98F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H](/C=C/P(=O)(O4)O)O[C@H]([C@@H]5F)n6cnc7c6ncnc7N)O)F)N"                                                                                                                                                                    
98F SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C=CP(=O)(O4)O)OC(C5F)n6cnc7c6ncnc7N)O)F)N"                                                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           98F 
_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        "9-[(1~{R},6~{R},8~{R},9~{R},10~{R},13~{E},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,16-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadec-13-en-8-yl]purin-6-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
98F "Create component"   2021-11-10 PDBE 
98F "Other modification" 2021-11-26 PDBE 
98F "Modify descriptor"  2022-08-22 RCSB 
98F "Initial release"    2022-10-19 RCSB 
# 
