data_A1ELZ
# 
_chem_comp.id                                    A1ELZ 
_chem_comp.name                                  "[(2R,3R,4R,5R)-5-[2-azanyl-6-(methylamino)purin-9-yl]-4-fluoranyl-4-(fluoranylmethyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate" 
_chem_comp.type                                  "RNA linking" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C12 H17 F2 N6 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-13 
_chem_comp.pdbx_modified_date                    2025-03-17 
_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                        410.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ELZ 
_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        9L09 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1ELZ C10 C1  C 0 1 N N R N N N 144.095 147.528 147.428 0.083  -1.936 0.326  C10 A1ELZ 1  
A1ELZ C01 C2  C 0 1 Y N N N N N 146.069 149.548 144.133 3.187  1.171  0.228  C01 A1ELZ 2  
A1ELZ C02 C3  C 0 1 Y N N N N N 146.181 150.734 143.465 4.578  1.319  0.091  C02 A1ELZ 3  
A1ELZ C03 C4  C 0 1 Y N N N N N 143.944 151.151 143.944 4.606  -0.540 -1.283 C03 A1ELZ 4  
A1ELZ C04 C5  C 0 1 Y N N N N N 144.815 149.194 144.711 2.562  0.104  -0.438 C04 A1ELZ 5  
A1ELZ C05 C6  C 0 1 N N N N N N 147.574 152.528 142.413 6.695  2.489  0.578  C05 A1ELZ 6  
A1ELZ C06 C7  C 0 1 Y N N N N N 146.291 147.561 145.124 1.069  1.275  0.687  C06 A1ELZ 7  
A1ELZ C07 C8  C 0 1 N N R N N N 144.124 147.297 145.941 0.169  -0.704 -0.596 C07 A1ELZ 8  
A1ELZ C08 C9  C 0 1 N N R N N N 141.895 147.254 146.581 -2.089 -1.038 -0.202 C08 A1ELZ 9  
A1ELZ C09 C10 C 0 1 N N R N N N 142.668 147.620 147.800 -1.371 -1.912 0.857  C09 A1ELZ 10 
A1ELZ C11 C11 C 0 1 N N N N N N 144.871 148.816 147.892 1.078  -1.808 1.482  C11 A1ELZ 11 
A1ELZ C12 C12 C 0 1 N N N N N N 140.603 148.000 146.517 -3.339 -0.388 0.394  C12 A1ELZ 12 
A1ELZ F01 F1  F 0 1 N N N N N N 144.631 146.443 148.055 0.322  -3.109 -0.396 F01 A1ELZ 13 
A1ELZ F02 F2  F 0 1 N N N N N N 144.259 149.949 147.444 0.837  -0.617 2.175  F02 A1ELZ 14 
A1ELZ N01 N1  N 0 1 Y N N N N N 145.110 151.500 143.393 5.238  0.450  -0.665 N01 A1ELZ 15 
A1ELZ N02 N2  N 0 1 Y N N N N N 143.776 150.002 144.610 3.300  -0.721 -1.175 N02 A1ELZ 16 
A1ELZ N03 N3  N 0 1 N N N N N N 142.821 152.061 143.809 5.341  -1.421 -2.059 N03 A1ELZ 17 
A1ELZ N04 N4  N 0 1 N N N N N N 147.426 151.152 142.853 5.245  2.349  0.731  N04 A1ELZ 18 
A1ELZ N05 N5  N 0 1 Y N N N N N 145.107 148.056 145.243 1.228  0.194  -0.131 N05 A1ELZ 19 
A1ELZ N06 N6  N 0 1 Y N N N N N 147.047 148.441 144.419 2.219  1.846  0.896  N06 A1ELZ 20 
A1ELZ O01 O1  O 0 1 N N N N N N 142.769 147.608 145.450 -1.103 -0.037 -0.537 O01 A1ELZ 21 
A1ELZ O02 O2  O 0 1 N N N N N N 142.376 146.691 148.855 -1.923 -3.230 0.890  O02 A1ELZ 22 
A1ELZ O03 O3  O 0 1 N N N N N N 140.846 149.378 146.485 -4.045 0.316  -0.630 O03 A1ELZ 23 
A1ELZ O05 O4  O 0 1 N N N N N N 138.578 150.153 145.280 -6.404 0.214  0.262  O05 A1ELZ 24 
A1ELZ O12 O5  O 0 1 N N N N N N 140.613 151.710 145.415 -5.121 2.356  0.633  O12 A1ELZ 25 
A1ELZ P01 P1  P 0 1 N N N N N N 140.218 150.265 145.250 -5.412 1.121  -0.358 P01 A1ELZ 26 
A1ELZ H06 H1  H 0 1 N N N N N N 148.574 152.668 141.976 6.937  2.632  -0.475 H06 A1ELZ 27 
A1ELZ H04 H2  H 0 1 N N N N N N 146.808 152.755 141.657 7.040  3.350  1.150  H04 A1ELZ 28 
A1ELZ H05 H3  H 0 1 N N N N N N 147.452 153.203 143.273 7.188  1.588  0.944  H05 A1ELZ 29 
A1ELZ H07 H4  H 0 1 N N N N N N 146.624 146.612 145.517 0.128  1.607  1.099  H07 A1ELZ 30 
A1ELZ H08 H5  H 0 1 N N N N N N 144.314 146.227 145.770 0.374  -1.021 -1.619 H08 A1ELZ 31 
A1ELZ H09 H6  H 0 1 N N N N N N 141.698 146.172 146.578 -2.347 -1.631 -1.079 H09 A1ELZ 32 
A1ELZ H10 H7  H 0 1 N N N N N N 142.422 148.647 148.106 -1.418 -1.447 1.842  H10 A1ELZ 33 
A1ELZ H12 H8  H 0 1 N N N N N N 144.905 148.838 148.991 0.957  -2.654 2.160  H12 A1ELZ 34 
A1ELZ H11 H9  H 0 1 N N N N N N 145.896 148.780 147.494 2.094  -1.801 1.088  H11 A1ELZ 35 
A1ELZ H15 H10 H 0 1 N N N N N N 139.998 147.757 147.403 -3.984 -1.160 0.814  H15 A1ELZ 36 
A1ELZ H14 H11 H 0 1 N N N N N N 140.057 147.705 145.609 -3.048 0.309  1.180  H14 A1ELZ 37 
A1ELZ H01 H12 H 0 1 N N N N N N 143.105 152.867 143.290 4.897  -2.155 -2.512 H01 A1ELZ 38 
A1ELZ H02 H13 H 0 1 N N N N N N 142.075 151.601 143.328 6.300  -1.304 -2.150 H02 A1ELZ 39 
A1ELZ H03 H14 H 0 1 N N N N N N 147.566 150.572 142.050 4.753  2.978  1.281  H03 A1ELZ 40 
A1ELZ H13 H15 H 0 1 N N N N N N 142.870 146.927 149.631 -2.833 -3.267 1.216  H13 A1ELZ 41 
A1ELZ H2  H16 H 0 1 N N N N N N 139.832 152.244 145.501 -4.479 2.992  0.290  H2  A1ELZ 42 
A1ELZ O1  O6  O 0 1 N N N N N N 139.654 149.453 144.048 -5.993 1.678  -1.753 O1  A1ELZ 43 
A1ELZ H1  H17 H 0 1 N N N N N N 138.707 149.415 144.107 -6.818 2.174  -1.665 H1  A1ELZ 44 
# 
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 
A1ELZ C05 N04 SING N N 1  
A1ELZ N04 C02 SING N N 2  
A1ELZ N01 C02 DOUB Y N 3  
A1ELZ N01 C03 SING Y N 4  
A1ELZ C02 C01 SING Y N 5  
A1ELZ N03 C03 SING N N 6  
A1ELZ C03 N02 DOUB Y N 7  
A1ELZ C01 N06 SING Y N 8  
A1ELZ C01 C04 DOUB Y N 9  
A1ELZ N06 C06 DOUB Y N 10 
A1ELZ N02 C04 SING Y N 11 
A1ELZ C04 N05 SING Y N 12 
A1ELZ C06 N05 SING Y N 13 
A1ELZ N05 C07 SING N N 14 
A1ELZ P01 O05 DOUB N N 15 
A1ELZ P01 O12 SING N N 16 
A1ELZ P01 O03 SING N N 17 
A1ELZ O01 C07 SING N N 18 
A1ELZ O01 C08 SING N N 19 
A1ELZ C07 C10 SING N N 20 
A1ELZ O03 C12 SING N N 21 
A1ELZ C12 C08 SING N N 22 
A1ELZ C08 C09 SING N N 23 
A1ELZ C10 C09 SING N N 24 
A1ELZ C10 C11 SING N N 25 
A1ELZ C10 F01 SING N N 26 
A1ELZ F02 C11 SING N N 27 
A1ELZ C09 O02 SING N N 28 
A1ELZ C05 H06 SING N N 29 
A1ELZ C05 H04 SING N N 30 
A1ELZ C05 H05 SING N N 31 
A1ELZ C06 H07 SING N N 32 
A1ELZ C07 H08 SING N N 33 
A1ELZ C08 H09 SING N N 34 
A1ELZ C09 H10 SING N N 35 
A1ELZ C11 H12 SING N N 36 
A1ELZ C11 H11 SING N N 37 
A1ELZ C12 H15 SING N N 38 
A1ELZ C12 H14 SING N N 39 
A1ELZ N03 H01 SING N N 40 
A1ELZ N03 H02 SING N N 41 
A1ELZ N04 H03 SING N N 42 
A1ELZ O02 H13 SING N N 43 
A1ELZ O12 H2  SING N N 44 
A1ELZ P01 O1  SING N N 45 
A1ELZ O1  H1  SING N N 46 
# 
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 
A1ELZ InChI            InChI                1.06  "InChI=1S/C12H17F2N6O6P/c1-16-8-6-9(19-11(15)18-8)20(4-17-6)10-12(14,3-13)7(21)5(26-10)2-25-27(22,23)24/h4-5,7,10,21H,2-3H2,1H3,(H2,22,23,24)(H3,15,16,18,19)/t5-,7-,10-,12-/m1/s1" 
A1ELZ InChIKey         InChI                1.06  NNYBMAMVSKBZGQ-GSWPYSDESA-N                                                                                                                                                         
A1ELZ SMILES_CANONICAL CACTVS               3.385 "CNc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@]3(F)CF"                                                                                                               
A1ELZ SMILES           CACTVS               3.385 "CNc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[C]3(F)CF"                                                                                                                     
A1ELZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1c2c(nc(n1)N)n(cn2)[C@H]3[C@]([C@@H]([C@H](O3)COP(=O)(O)O)O)(CF)F"                                                                                                              
A1ELZ SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1c2c(nc(n1)N)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)(CF)F"                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1ELZ 
_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        "[(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-(methylamino)purin-9-yl]-4-fluoranyl-4-(fluoranylmethyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen 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 
A1ELZ "Create component"   2025-02-13 PDBC 
A1ELZ "Initial release"    2025-03-19 RCSB 
A1ELZ "Other modification" 2025-03-17 PDBC 
# 
