data_KZA
# 
_chem_comp.id                                    KZA 
_chem_comp.name                                  "9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 F2 N10 O7 P2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-08 
_chem_comp.pdbx_modified_date                    2023-12-15 
_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                        692.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KZA 
_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        8A2X 
_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 
KZA C2  C1  C 0 1 Y N N N N N 34.281 41.211 0.312  8.771   -0.834 1.237  C2  KZA 1  
KZA C4  C2  C 0 1 Y N N N N N 34.182 39.192 1.267  6.766   0.107  0.624  C4  KZA 2  
KZA C5  C3  C 0 1 Y N N N N N 35.493 39.241 1.675  6.899   1.042  1.664  C5  KZA 3  
KZA C6  C4  C 0 1 Y N N N N N 36.192 40.402 1.336  8.042   0.969  2.480  C6  KZA 4  
KZA N16 N1  N 0 1 N N N N N N 40.559 37.539 -1.549 -9.133  -0.915 3.361  N16 KZA 5  
KZA C15 C5  C 0 1 Y N N N N N 39.262 35.543 -1.591 -7.381  -0.457 1.749  C15 KZA 6  
KZA C18 C6  C 0 1 Y N N N N N 37.358 34.812 -2.196 -5.221  -0.545 1.581  C18 KZA 7  
KZA C14 C7  C 0 1 Y N N N N N 39.252 34.207 -1.263 -7.043  -0.018 0.457  C14 KZA 8  
KZA C21 C8  C 0 1 N N R N N N 32.361 37.460 1.487  5.009   -0.301 -1.151 C21 KZA 9  
KZA C22 C9  C 0 1 N N R N N N 32.090 37.082 0.024  4.198   -1.515 -0.671 C22 KZA 10 
KZA C23 C10 C 0 1 N N R N N N 32.572 35.630 -0.023 2.737   -1.033 -0.706 C23 KZA 11 
KZA C24 C11 C 0 1 N N R N N N 32.034 35.123 1.317  2.755   0.237  -1.568 C24 KZA 12 
KZA C25 C12 C 0 1 N N N N N N 32.676 33.881 1.871  2.088   1.388  -0.810 C25 KZA 13 
KZA C12 C13 C 0 1 Y N N N N N 41.321 34.277 -0.423 -9.274  0.296  0.001  C12 KZA 14 
KZA C16 C14 C 0 1 Y N N N N N 40.434 36.235 -1.276 -8.740  -0.492 2.103  C16 KZA 15 
KZA C31 C15 C 0 1 N N R N N N 37.534 32.355 -1.502 -4.853  0.278  -0.776 C31 KZA 16 
KZA C32 C16 C 0 1 N N S N N N 37.124 32.042 -0.059 -3.865  1.380  -0.384 C32 KZA 17 
KZA C33 C17 C 0 1 N N R N N N 35.692 32.557 -0.039 -2.450  0.816  -0.541 C33 KZA 18 
KZA C34 C18 C 0 1 N N R N N N 35.119 31.945 -1.321 -2.565  -0.561 -1.199 C34 KZA 19 
KZA C35 C19 C 0 1 N N N N N N 33.837 32.571 -1.829 -1.789  -1.594 -0.380 C35 KZA 20 
KZA C36 C20 C 0 1 N N N N N N 36.274 32.056 -2.342 -4.049  -0.939 -1.240 C36 KZA 21 
KZA C8  C21 C 0 1 Y N N N N N 34.745 37.365 2.347  5.034   1.471  0.645  C8  KZA 22 
KZA F22 F1  F 0 1 N N N N N N 30.724 37.159 -0.248 4.380   -2.598 -1.537 F22 KZA 23 
KZA F32 F2  F 0 1 N N N N N N 37.163 30.669 0.167  -4.030  2.486  -1.226 F32 KZA 24 
KZA N1  N2  N 0 1 Y N N N N N 35.567 41.384 0.650  8.940   0.023  2.228  N1  KZA 25 
KZA N11 N3  N 0 1 Y N N N N N 41.461 35.584 -0.689 -9.639  -0.109 1.203  N11 KZA 26 
KZA N13 N4  N 0 1 Y N N N N N 40.244 33.519 -0.682 -8.013  0.345  -0.375 N13 KZA 27 
KZA N17 N5  N 0 1 Y N N N N N 38.069 35.920 -2.179 -6.223  -0.766 2.381  N17 KZA 28 
KZA N19 N6  N 0 1 Y N N N N N 38.037 33.731 -1.673 -5.675  -0.084 0.381  N19 KZA 29 
KZA N3  N7  N 0 1 Y N N N N N 33.520 40.141 0.586  7.718   -0.804 0.449  N3  KZA 30 
KZA N6  N8  N 0 1 N N N N N N 37.474 40.561 1.680  8.227   1.862  3.520  N6  KZA 31 
KZA N7  N9  N 0 1 Y N N N N N 35.845 38.088 2.355  5.809   1.844  1.622  N7  KZA 32 
KZA N9  N10 N 0 1 Y N N N N N 33.697 37.994 1.718  5.581   0.403  -0.001 N9  KZA 33 
KZA O23 O1  O 0 1 N N N N N N 32.034 34.951 -1.145 1.899   -2.027 -1.300 O23 KZA 34 
KZA O24 O2  O 0 1 N N N N N N 32.221 36.248 2.227  4.112   0.561  -1.849 O24 KZA 35 
KZA O25 O3  O 0 1 N N N N N N 34.041 34.148 2.211  0.947   1.841  -1.542 O25 KZA 36 
KZA O26 O4  O 0 1 N N N N N N 36.393 33.482 2.650  -0.253  2.293  0.632  O26 KZA 37 
KZA O33 O5  O 0 1 N N N N N N 35.007 32.086 1.114  -1.671  1.684  -1.365 O33 KZA 38 
KZA O35 O6  O 0 1 N N N N N N 34.066 33.926 -2.274 -0.725  -2.127 -1.171 O35 KZA 39 
KZA O36 O7  O 0 1 N N N N N N 33.396 36.275 -2.763 0.702   -2.335 0.900  O36 KZA 40 
KZA P25 P1  P 0 1 N N R N N N 35.048 32.946 2.448  -0.361  2.456  -0.835 P25 KZA 41 
KZA P35 P2  P 0 1 N N R N N N 32.858 34.938 -2.502 0.645   -2.686 -0.536 P35 KZA 42 
KZA S26 S1  S 0 1 N N N N N N 34.369 31.779 4.003  -0.517  4.517  -1.307 S26 KZA 43 
KZA S36 S2  S 0 1 N N N N N N 31.635 34.226 -3.995 0.715   -4.794 -0.752 S36 KZA 44 
KZA H1  H1  H 0 1 N N N N N N 33.811 42.014 -0.236 9.528   -1.585 1.065  H1  KZA 45 
KZA H2  H2  H 0 1 N N N N N N 41.461 37.857 -1.255 -8.467  -1.192 4.010  H2  KZA 46 
KZA H3  H3  H 0 1 N N N N N N 40.459 37.684 -2.533 -10.074 -0.935 3.594  H3  KZA 47 
KZA H4  H4  H 0 1 N N N N N N 36.350 34.755 -2.579 -4.182  -0.707 1.829  H4  KZA 48 
KZA H5  H5  H 0 1 N N N N N N 31.606 38.192 1.809  5.805   -0.627 -1.820 H5  KZA 49 
KZA H6  H6  H 0 1 N N N N N N 32.691 37.709 -0.652 4.486   -1.788 0.345  H6  KZA 50 
KZA H7  H7  H 0 1 N N N N N N 33.672 35.600 -0.021 2.391   -0.802 0.302  H7  KZA 51 
KZA H8  H8  H 0 1 N N N N N N 30.957 34.933 1.201  2.216   0.055  -2.500 H8  KZA 52 
KZA H9  H9  H 0 1 N N N N N N 32.132 33.560 2.771  1.773   1.040  0.175  H9  KZA 53 
KZA H10 H10 H 0 1 N N N N N N 32.638 33.083 1.115  2.797   2.208  -0.696 H10 KZA 54 
KZA H11 H11 H 0 1 N N N N N N 42.159 33.785 0.047  -10.038 0.598  -0.701 H11 KZA 55 
KZA H12 H12 H 0 1 N N N N N N 38.321 31.646 -1.799 -5.492  0.628  -1.587 H12 KZA 56 
KZA H13 H13 H 0 1 N N N N N N 37.749 32.606 0.649  -4.033  1.676  0.651  H13 KZA 57 
KZA H14 H14 H 0 1 N N N N N N 35.679 33.655 -0.103 -1.983  0.718  0.439  H14 KZA 58 
KZA H15 H15 H 0 1 N N N N N N 34.932 30.877 -1.136 -2.169  -0.519 -2.214 H15 KZA 59 
KZA H16 H16 H 0 1 N N N N N N 33.094 32.579 -1.018 -1.378  -1.118 0.509  H16 KZA 60 
KZA H17 H17 H 0 1 N N N N N N 33.454 31.975 -2.671 -2.460  -2.400 -0.084 H17 KZA 61 
KZA H18 H18 H 0 1 N N N N N N 36.082 32.873 -3.053 -4.234  -1.780 -0.572 H18 KZA 62 
KZA H19 H19 H 0 1 N N N N N N 36.393 31.111 -2.893 -4.335  -1.205 -2.258 H19 KZA 63 
KZA H20 H20 H 0 1 N N N N N N 34.673 36.382 2.788  4.096   1.939  0.385  H20 KZA 64 
KZA H21 H21 H 0 1 N N N N N N 37.800 41.448 1.353  7.564   2.549  3.694  H21 KZA 65 
KZA H22 H22 H 0 1 N N N N N N 37.559 40.521 2.676  9.020   1.802  4.076  H22 KZA 66 
KZA H23 H23 H 0 1 N N N N N N 35.374 31.815 4.827  0.625   5.027  -0.814 H23 KZA 67 
KZA H24 H24 H 0 1 N N N N N N 31.650 35.207 -4.848 -0.374  -5.203 -0.076 H24 KZA 68 
# 
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 
KZA S36 P35 SING N N 1  
KZA O36 P35 DOUB N N 2  
KZA P35 O35 SING N N 3  
KZA P35 O23 SING N N 4  
KZA C36 C31 SING N N 5  
KZA C36 C34 SING N N 6  
KZA O35 C35 SING N N 7  
KZA C18 N17 DOUB Y N 8  
KZA C18 N19 SING Y N 9  
KZA N17 C15 SING Y N 10 
KZA C35 C34 SING N N 11 
KZA N19 C31 SING N N 12 
KZA N19 C14 SING Y N 13 
KZA C15 C16 DOUB Y N 14 
KZA C15 C14 SING Y N 15 
KZA N16 C16 SING N N 16 
KZA C31 C32 SING N N 17 
KZA C34 C33 SING N N 18 
KZA C16 N11 SING Y N 19 
KZA C14 N13 DOUB Y N 20 
KZA O23 C23 SING N N 21 
KZA N11 C12 DOUB Y N 22 
KZA N13 C12 SING Y N 23 
KZA F22 C22 SING N N 24 
KZA C32 C33 SING N N 25 
KZA C32 F32 SING N N 26 
KZA C33 O33 SING N N 27 
KZA C23 C22 SING N N 28 
KZA C23 C24 SING N N 29 
KZA C22 C21 SING N N 30 
KZA C2  N3  DOUB Y N 31 
KZA C2  N1  SING Y N 32 
KZA N3  C4  SING Y N 33 
KZA N1  C6  DOUB Y N 34 
KZA O33 P25 SING N N 35 
KZA C4  C5  DOUB Y N 36 
KZA C4  N9  SING Y N 37 
KZA C24 C25 SING N N 38 
KZA C24 O24 SING N N 39 
KZA C6  C5  SING Y N 40 
KZA C6  N6  SING N N 41 
KZA C21 N9  SING N N 42 
KZA C21 O24 SING N N 43 
KZA C5  N7  SING Y N 44 
KZA N9  C8  SING Y N 45 
KZA C25 O25 SING N N 46 
KZA O25 P25 SING N N 47 
KZA C8  N7  DOUB Y N 48 
KZA P25 O26 DOUB N N 49 
KZA P25 S26 SING N N 50 
KZA C2  H1  SING N N 51 
KZA N16 H2  SING N N 52 
KZA N16 H3  SING N N 53 
KZA C18 H4  SING N N 54 
KZA C21 H5  SING N N 55 
KZA C22 H6  SING N N 56 
KZA C23 H7  SING N N 57 
KZA C24 H8  SING N N 58 
KZA C25 H9  SING N N 59 
KZA C25 H10 SING N N 60 
KZA C12 H11 SING N N 61 
KZA C31 H12 SING N N 62 
KZA C32 H13 SING N N 63 
KZA C33 H14 SING N N 64 
KZA C34 H15 SING N N 65 
KZA C35 H16 SING N N 66 
KZA C35 H17 SING N N 67 
KZA C36 H18 SING N N 68 
KZA C36 H19 SING N N 69 
KZA C8  H20 SING N N 70 
KZA N6  H21 SING N N 71 
KZA N6  H22 SING N N 72 
KZA S26 H23 SING N N 73 
KZA S36 H24 SING N N 74 
# 
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 
KZA InChI            InChI                1.06  "InChI=1S/C21H24F2N10O7P2S2/c22-11-9(32-6-30-13-17(24)26-4-28-19(13)32)1-8-2-36-41(34,43)40-16-10(3-37-42(35,44)39-15(8)11)38-21(12(16)23)33-7-31-14-18(25)27-5-29-20(14)33/h4-12,15-16,21H,1-3H2,(H,34,43)(H,35,44)(H2,24,26,28)(H2,25,27,29)/t8-,9-,10-,11+,12-,15-,16-,21-,41-,42-/m1/s1" 
KZA InChIKey         InChI                1.06  TYYDPOXHOPCCQR-SWACTAJXSA-N                                                                                                                                                                                                                                                                  
KZA SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3C[C@@H]4CO[P@](S)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P@](S)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67"                                                                                                                                                                    
KZA SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3C[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](S)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67"                                                                                                                                                                                   
KZA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]4CO[P@](=O)(O[C@@H]5[C@@H](CO[P@](=O)(O[C@H]4[C@H]3F)S)O[C@H]([C@@H]5F)n6cnc7c6ncnc7N)S)N"                                                                                                                                                                  
KZA SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3CC4COP(=O)(OC5C(COP(=O)(OC4C3F)S)OC(C5F)n6cnc7c6ncnc7N)S)N"                                                                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           KZA 
_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},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-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 
KZA "Create component"  2022-06-08 PDBE 
KZA "Modify descriptor" 2022-08-22 RCSB 
KZA "Initial release"   2023-12-20 RCSB 
# 
